 vasp.6.3.2 27Jun22 (build Jan 30 2023 11:23:05) complex                        
  
 executed on             LinuxIFC date 2023.02.23  13:34:11
 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      0.4512: real time      0.4525
 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      0.8291: real time      0.8317
    SETDIJ:  cpu time      0.8032: real time      0.8048
    TRIAL :  cpu time    263.7199: real time    264.7492
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1176: real time      0.1182
    --------------------------------------------
      LOOP:  cpu time    265.4737: real time    266.5409

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1289213E+02  (-0.1546274E+00)
 number of electron      15.0000000 magnetization       0.0000097
 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   =      -705.14678820
  -exchange      EXHF   =        33.28644802
  -V(xc)+E(xc)   XCENC  =       -83.63513543
  PAW double counting   =       430.29756933     -329.36397723
  entropy T*S    EENTRO =        -0.00403914
  eigenvalues    EBANDS =       -33.52529457
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -12.89212822 eV

  energy without entropy =      -12.88808908  energy(sigma->0) =      -12.89078184
  exchange ACFDT corr.  =        -0.00659197  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4583: real time      0.4598
    SETDIJ:  cpu time      0.7989: real time      0.8008
    TRIAL :  cpu time    260.5391: real time    261.5321
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.1167: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time    261.9151: real time    262.9122

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1428874E+00  (-0.1926330E+00)
 number of electron      15.0000000 magnetization       0.0000065
 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   =      -704.77115251
  -exchange      EXHF   =        33.29167021
  -V(xc)+E(xc)   XCENC  =       -83.60937865
  PAW double counting   =       635.61832858     -534.66586891
  entropy T*S    EENTRO =        -0.00435309
  eigenvalues    EBANDS =       -34.09340439
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.03501565 eV

  energy without entropy =      -13.03066256  energy(sigma->0) =      -13.03356462
  exchange ACFDT corr.  =        -0.00657852  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      0.7973: real time      0.7989
    TRIAL :  cpu time    257.7861: real time    258.7602
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1170: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time    259.1603: real time    260.1380

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1731326E+00  (-0.1737053E+00)
 number of electron      15.0000000 magnetization       0.0000018
 augmentation part       -0.1529090 magnetization      -0.0000161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.51099020
  -exchange      EXHF   =        33.30247188
  -V(xc)+E(xc)   XCENC  =       -83.57475924
  PAW double counting   =      1240.34891798    -1139.37291438
  entropy T*S    EENTRO =        -0.00460504
  eigenvalues    EBANDS =       -34.59535036
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.20814825 eV

  energy without entropy =      -13.20354321  energy(sigma->0) =      -13.20661324
  exchange ACFDT corr.  =        -0.00658460  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4580: real time      0.4594
    SETDIJ:  cpu time      0.7973: real time      0.7989
    TRIAL :  cpu time    259.9490: real time    260.9409
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1174: real time      0.1180
    --------------------------------------------
      LOOP:  cpu time    261.3239: real time    262.3194

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1554624E+00  (-0.1444133E+00)
 number of electron      15.0000000 magnetization      -0.0000042
 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   =      -704.48565573
  -exchange      EXHF   =        33.31666544
  -V(xc)+E(xc)   XCENC  =       -83.54343985
  PAW double counting   =      2641.22029538    -2540.22524372
  entropy T*S    EENTRO =        -0.00475324
  eigenvalues    EBANDS =       -34.84045630
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.36361067 eV

  energy without entropy =      -13.35885743  energy(sigma->0) =      -13.36202626
  exchange ACFDT corr.  =        -0.00652061  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4586: real time      0.4600
    SETDIJ:  cpu time      0.7969: real time      0.7985
    TRIAL :  cpu time    260.8008: real time    261.7978
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1198: real time      0.1204
    --------------------------------------------
      LOOP:  cpu time    262.1786: real time    263.1792

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1306651E+00  (-0.1199432E+00)
 number of electron      15.0000000 magnetization      -0.0000116
 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   =      -704.61584460
  -exchange      EXHF   =        33.33011248
  -V(xc)+E(xc)   XCENC  =       -83.52249720
  PAW double counting   =      5303.94522186    -5202.94040678
  entropy T*S    EENTRO =        -0.00479972
  eigenvalues    EBANDS =       -34.88493745
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.49427577 eV

  energy without entropy =      -13.48947605  energy(sigma->0) =      -13.49267586
  exchange ACFDT corr.  =        -0.00636223  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4580: real time      0.4594
    SETDIJ:  cpu time      0.7966: real time      0.7982
    TRIAL :  cpu time    260.5815: real time    261.5814
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1208: real time      0.1214
    --------------------------------------------
      LOOP:  cpu time    261.9591: real time    262.9626

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1092052E+00  (-0.9795275E-01)
 number of electron      15.0000000 magnetization      -0.0000200
 augmentation part       -0.0843173 magnetization      -0.0000219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.78754902
  -exchange      EXHF   =        33.33908299
  -V(xc)+E(xc)   XCENC  =       -83.51348674
  PAW double counting   =      9620.74719496    -9519.74224839
  entropy T*S    EENTRO =        -0.00477190
  eigenvalues    EBANDS =       -34.84050422
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.60348097 eV

  energy without entropy =      -13.59870908  energy(sigma->0) =      -13.60189034
  exchange ACFDT corr.  =        -0.00620217  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4576: real time      0.4590
    SETDIJ:  cpu time      0.7960: real time      0.7977
    TRIAL :  cpu time    251.7741: real time    252.7205
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1203: real time      0.1209
    --------------------------------------------
      LOOP:  cpu time    253.1504: real time    254.1003

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8859378E-01  (-0.7596890E-01)
 number of electron      15.0000000 magnetization      -0.0000287
 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   =      -704.91605842
  -exchange      EXHF   =        33.34223030
  -V(xc)+E(xc)   XCENC  =       -83.51365399
  PAW double counting   =     15864.21182126   -15763.21372895
  entropy T*S    EENTRO =        -0.00470356
  eigenvalues    EBANDS =       -34.79674220
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.69207475 eV

  energy without entropy =      -13.68737119  energy(sigma->0) =      -13.69050690
  exchange ACFDT corr.  =        -0.00602781  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4584: real time      0.4598
    SETDIJ:  cpu time      0.7981: real time      0.7997
    TRIAL :  cpu time    251.9394: real time    252.8468
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1191: real time      0.1197
    --------------------------------------------
      LOOP:  cpu time    253.3174: real time    254.2283

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6778853E-01  (-0.5536710E-01)
 number of electron      15.0000000 magnetization      -0.0000375
 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   =      -704.96948072
  -exchange      EXHF   =        33.34088914
  -V(xc)+E(xc)   XCENC  =       -83.51822851
  PAW double counting   =     24208.44770841   -24107.45957949
  entropy T*S    EENTRO =        -0.00461697
  eigenvalues    EBANDS =       -34.79529770
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.75986328 eV

  energy without entropy =      -13.75524631  energy(sigma->0) =      -13.75832429
  exchange ACFDT corr.  =        -0.00585955  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4581: real time      0.4596
    SETDIJ:  cpu time      0.7992: real time      0.8008
    TRIAL :  cpu time    250.9957: real time    251.9178
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1229: real time      0.1235
    --------------------------------------------
      LOOP:  cpu time    252.3782: real time    253.3039

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4870330E-01  (-0.3791164E-01)
 number of electron      15.0000000 magnetization      -0.0000458
 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   =      -704.97568170
  -exchange      EXHF   =        33.33779723
  -V(xc)+E(xc)   XCENC  =       -83.52290502
  PAW double counting   =     34679.67187952   -34578.69308462
  entropy T*S    EENTRO =        -0.00451990
  eigenvalues    EBANDS =       -34.82078418
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80856658 eV

  energy without entropy =      -13.80404669  energy(sigma->0) =      -13.80705995
  exchange ACFDT corr.  =        -0.00570554  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4582: real time      0.4597
    SETDIJ:  cpu time      0.7969: real time      0.7985
    TRIAL :  cpu time    251.5350: real time    252.5169
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1232: real time      0.1238
    --------------------------------------------
      LOOP:  cpu time    252.9157: real time    253.9013

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3280949E-01  (-0.2397572E-01)
 number of electron      15.0000000 magnetization      -0.0000534
 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   =      -704.98488210
  -exchange      EXHF   =        33.33529859
  -V(xc)+E(xc)   XCENC  =       -83.52547578
  PAW double counting   =     46928.91201099   -46827.94020961
  entropy T*S    EENTRO =        -0.00441633
  eigenvalues    EBANDS =       -34.83242741
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.84137607 eV

  energy without entropy =      -13.83695974  energy(sigma->0) =      -13.83990396
  exchange ACFDT corr.  =        -0.00556449  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4586: real time      0.4601
    SETDIJ:  cpu time      0.7988: real time      0.8006
    TRIAL :  cpu time    252.2952: real time    253.2582
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1273: real time      0.1279
    --------------------------------------------
      LOOP:  cpu time    253.6823: real time    254.6491

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2031612E-01  (-0.1370426E-01)
 number of electron      15.0000000 magnetization      -0.0000601
 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   =      -705.01415418
  -exchange      EXHF   =        33.33418311
  -V(xc)+E(xc)   XCENC  =       -83.52607687
  PAW double counting   =     59989.22080241   -59888.25383102
  entropy T*S    EENTRO =        -0.00431284
  eigenvalues    EBANDS =       -34.81702847
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.86169219 eV

  energy without entropy =      -13.85737936  energy(sigma->0) =      -13.86025458
  exchange ACFDT corr.  =        -0.00543781  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4582: real time      0.4596
    SETDIJ:  cpu time      0.7984: real time      0.8000
    TRIAL :  cpu time    252.0929: real time    253.0586
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1273: real time      0.1279
    --------------------------------------------
      LOOP:  cpu time    253.4792: real time    254.4486

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1132243E-01  (-0.7007229E-02)
 number of electron      15.0000000 magnetization      -0.0000661
 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   =      -705.04411620
  -exchange      EXHF   =        33.33393224
  -V(xc)+E(xc)   XCENC  =       -83.52603966
  PAW double counting   =     72497.84647766   -72396.88293366
  entropy T*S    EENTRO =        -0.00421539
  eigenvalues    EBANDS =       -34.79485133
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.87301463 eV

  energy without entropy =      -13.86879924  energy(sigma->0) =      -13.87160950
  exchange ACFDT corr.  =        -0.00532534  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4581: real time      0.4595
    SETDIJ:  cpu time      0.7988: real time      0.8004
    TRIAL :  cpu time    251.3951: real time    252.3595
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1201: real time      0.1207
    --------------------------------------------
      LOOP:  cpu time    252.7746: real time    253.7426

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5613544E-02  (-0.3173871E-02)
 number of electron      15.0000000 magnetization      -0.0000716
 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   =      -705.05917852
  -exchange      EXHF   =        33.33381769
  -V(xc)+E(xc)   XCENC  =       -83.52640751
  PAW double counting   =     83230.40993784   -83129.44944990
  entropy T*S    EENTRO =        -0.00412624
  eigenvalues    EBANDS =       -34.78196155
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.87862817 eV

  energy without entropy =      -13.87450193  energy(sigma->0) =      -13.87725276
  exchange ACFDT corr.  =        -0.00522789  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4580: real time      0.4594
    SETDIJ:  cpu time      0.7996: real time      0.8012
    TRIAL :  cpu time    251.3423: real time    252.2968
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1201: real time      0.1207
    --------------------------------------------
      LOOP:  cpu time    252.7225: real time    253.6806

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2443838E-02  (-0.1260783E-02)
 number of electron      15.0000000 magnetization      -0.0000765
 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   =      -705.06290327
  -exchange      EXHF   =        33.33357246
  -V(xc)+E(xc)   XCENC  =       -83.52730957
  PAW double counting   =     91496.20840704   -91395.25061452
  entropy T*S    EENTRO =        -0.00404535
  eigenvalues    EBANDS =       -34.77692706
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88107201 eV

  energy without entropy =      -13.87702666  energy(sigma->0) =      -13.87972356
  exchange ACFDT corr.  =        -0.00514424  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4578: real time      0.4592
    SETDIJ:  cpu time      0.7993: real time      0.8009
    TRIAL :  cpu time    251.1195: real time    252.0860
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1185: real time      0.1191
    --------------------------------------------
      LOOP:  cpu time    252.4977: real time    253.4678

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9219075E-03  (-0.4530634E-03)
 number of electron      15.0000000 magnetization      -0.0000809
 augmentation part       -0.0012124 magnetization      -0.0000092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.06425747
  -exchange      EXHF   =        33.33332714
  -V(xc)+E(xc)   XCENC  =       -83.52830784
  PAW double counting   =     97206.60092170   -97105.64534461
  entropy T*S    EENTRO =        -0.00397226
  eigenvalues    EBANDS =       -34.77311664
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88199392 eV

  energy without entropy =      -13.87802166  energy(sigma->0) =      -13.88066983
  exchange ACFDT corr.  =        -0.00507227  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4574: real time      0.4588
    SETDIJ:  cpu time      0.7986: real time      0.8002
    TRIAL :  cpu time    251.1743: real time    252.1371
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1162: real time      0.1168
    --------------------------------------------
      LOOP:  cpu time    252.5489: real time    253.5153

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3186560E-03  (-0.1806919E-03)
 number of electron      15.0000000 magnetization      -0.0000846
 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   =      -705.06634185
  -exchange      EXHF   =        33.33325885
  -V(xc)+E(xc)   XCENC  =       -83.52901323
  PAW double counting   =    100683.60220345  -100582.64808625
  entropy T*S    EENTRO =        -0.00390683
  eigenvalues    EBANDS =       -34.76919044
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88231257 eV

  energy without entropy =      -13.87840575  energy(sigma->0) =      -13.88101030
  exchange ACFDT corr.  =        -0.00501053  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4584: real time      0.4598
    SETDIJ:  cpu time      0.7976: real time      0.7992
    TRIAL :  cpu time    251.3310: real time    252.2984
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1157: real time      0.1163
    --------------------------------------------
      LOOP:  cpu time    252.7054: real time    253.6764

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1331592E-03  (-0.1062661E-03)
 number of electron      15.0000000 magnetization      -0.0000875
 augmentation part       -0.0001439 magnetization      -0.0000077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.06831952
  -exchange      EXHF   =        33.33338224
  -V(xc)+E(xc)   XCENC  =       -83.52936695
  PAW double counting   =    102487.19554051  -102386.24231961
  entropy T*S    EENTRO =        -0.00384898
  eigenvalues    EBANDS =       -34.76628474
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88244573 eV

  energy without entropy =      -13.87859675  energy(sigma->0) =      -13.88116274
  exchange ACFDT corr.  =        -0.00495725  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4581: real time      0.4595
    SETDIJ:  cpu time      0.7993: real time      0.8010
    TRIAL :  cpu time    251.8843: real time    252.8449
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1159: real time      0.1165
    --------------------------------------------
      LOOP:  cpu time    253.2602: real time    254.2245

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8960176E-04  (-0.8402154E-04)
 number of electron      15.0000000 magnetization      -0.0000897
 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   =      -705.06943463
  -exchange      EXHF   =        33.33361593
  -V(xc)+E(xc)   XCENC  =       -83.52950559
  PAW double counting   =    103197.07865457  -103096.12566478
  entropy T*S    EENTRO =        -0.00379830
  eigenvalues    EBANDS =       -34.76518101
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88253534 eV

  energy without entropy =      -13.87873704  energy(sigma->0) =      -13.88126924
  exchange ACFDT corr.  =        -0.00491166  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4584: real time      0.4598
    SETDIJ:  cpu time      0.7976: real time      0.7992
    TRIAL :  cpu time    252.0439: real time    253.0062
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1162: real time      0.1168
    --------------------------------------------
      LOOP:  cpu time    253.4187: real time    254.3847

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7657952E-04  (-0.6911727E-04)
 number of electron      15.0000000 magnetization      -0.0000912
 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   =      -705.07002258
  -exchange      EXHF   =        33.33387989
  -V(xc)+E(xc)   XCENC  =       -83.52956079
  PAW double counting   =    103293.47890495  -103192.52601932
  entropy T*S    EENTRO =        -0.00375413
  eigenvalues    EBANDS =       -34.76482494
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88261192 eV

  energy without entropy =      -13.87885778  energy(sigma->0) =      -13.88136054
  exchange ACFDT corr.  =        -0.00487275  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4588: real time      0.4602
    SETDIJ:  cpu time      0.7995: real time      0.8012
    TRIAL :  cpu time    251.6565: real time    252.6022
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1167: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time    253.0342: real time    253.9836

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6475957E-04  (-0.5466378E-04)
 number of electron      15.0000000 magnetization      -0.0000919
 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   =      -705.07062584
  -exchange      EXHF   =        33.33413087
  -V(xc)+E(xc)   XCENC  =       -83.52959586
  PAW double counting   =    103095.96534800  -102995.01248090
  entropy T*S    EENTRO =        -0.00371581
  eigenvalues    EBANDS =       -34.76452797
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88267667 eV

  energy without entropy =      -13.87896086  energy(sigma->0) =      -13.88143807
  exchange ACFDT corr.  =        -0.00483951  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4584: real time      0.4599
    SETDIJ:  cpu time      0.7990: real time      0.8006
    TRIAL :  cpu time    250.8939: real time    251.8427
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1168: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time    252.2707: real time    253.2233

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5178671E-04  (-0.4160354E-04)
 number of electron      15.0000000 magnetization      -0.0000920
 augmentation part       -0.0005515 magnetization      -0.0000022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.07135723
  -exchange      EXHF   =        33.33435501
  -V(xc)+E(xc)   XCENC  =       -83.52962620
  PAW double counting   =    102790.55040787  -102689.59756201
  entropy T*S    EENTRO =        -0.00368272
  eigenvalues    EBANDS =       -34.76405924
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88272846 eV

  energy without entropy =      -13.87904575  energy(sigma->0) =      -13.88150089
  exchange ACFDT corr.  =        -0.00481123  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4581: real time      0.4596
    SETDIJ:  cpu time      0.7993: real time      0.8010
    TRIAL :  cpu time    250.7249: real time    251.6789
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1170: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time    252.1021: real time    253.0598

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3969906E-04  (-0.3096511E-04)
 number of electron      15.0000000 magnetization      -0.0000915
 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   =      -705.07205684
  -exchange      EXHF   =        33.33455286
  -V(xc)+E(xc)   XCENC  =       -83.52964893
  PAW double counting   =    102476.90681428  -102375.95392337
  entropy T*S    EENTRO =        -0.00365421
  eigenvalues    EBANDS =       -34.76365260
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88276816 eV

  energy without entropy =      -13.87911395  energy(sigma->0) =      -13.88155009
  exchange ACFDT corr.  =        -0.00478722  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4585: real time      0.4600
    SETDIJ:  cpu time      0.7997: real time      0.8013
    TRIAL :  cpu time    251.2656: real time    252.2186
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1168: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time    252.6432: real time    253.5998

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2986452E-04  (-0.2306376E-04)
 number of electron      15.0000000 magnetization      -0.0000905
 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   =      -705.07268707
  -exchange      EXHF   =        33.33472927
  -V(xc)+E(xc)   XCENC  =       -83.52966070
  PAW double counting   =    102204.89617036  -102103.94315098
  entropy T*S    EENTRO =        -0.00362971
  eigenvalues    EBANDS =       -34.76337384
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88279803 eV

  energy without entropy =      -13.87916832  energy(sigma->0) =      -13.88158812
  exchange ACFDT corr.  =        -0.00476876  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4583: real time      0.4597
    SETDIJ:  cpu time      0.7963: real time      0.7979
    TRIAL :  cpu time    251.6651: real time    252.6114
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1175: real time      0.1181
    --------------------------------------------
      LOOP:  cpu time    253.0399: real time    253.9899

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2252114E-04  (-0.1756567E-04)
 number of electron      15.0000000 magnetization      -0.0000890
 augmentation part       -0.0008773 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.07332850
  -exchange      EXHF   =        33.33488774
  -V(xc)+E(xc)   XCENC  =       -83.52966548
  PAW double counting   =    101993.96152313  -101893.00846952
  entropy T*S    EENTRO =        -0.00360869
  eigenvalues    EBANDS =       -34.76296736
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88282055 eV

  energy without entropy =      -13.87921186  energy(sigma->0) =      -13.88161765
  exchange ACFDT corr.  =        -0.00475572  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4581: real time      0.4595
    SETDIJ:  cpu time      0.7978: real time      0.7993
    TRIAL :  cpu time    251.1512: real time    252.1037
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1167: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time    252.5263: real time    253.4824

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1730814E-04  (-0.1377922E-04)
 number of electron      15.0000000 magnetization      -0.0000873
 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   =      -705.07392372
  -exchange      EXHF   =        33.33502914
  -V(xc)+E(xc)   XCENC  =       -83.52966911
  PAW double counting   =    101843.26918516  -101742.31611559
  entropy T*S    EENTRO =        -0.00359071
  eigenvalues    EBANDS =       -34.76256420
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88283785 eV

  energy without entropy =      -13.87924715  energy(sigma->0) =      -13.88164095
  exchange ACFDT corr.  =        -0.00474225  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4578: real time      0.4592
    SETDIJ:  cpu time      0.7999: real time      0.8015
    TRIAL :  cpu time    251.2645: real time    252.2246
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1169: real time      0.1175
    --------------------------------------------
      LOOP:  cpu time    252.6415: real time    253.6053

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1363727E-04  (-0.1105941E-04)
 number of electron      15.0000000 magnetization      -0.0000852
 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   =      -705.07447615
  -exchange      EXHF   =        33.33515396
  -V(xc)+E(xc)   XCENC  =       -83.52967484
  PAW double counting   =    101742.26717154  -101641.31411159
  entropy T*S    EENTRO =        -0.00357535
  eigenvalues    EBANDS =       -34.76215287
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88285149 eV

  energy without entropy =      -13.87927614  energy(sigma->0) =      -13.88165971
  exchange ACFDT corr.  =        -0.00472793  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4578: real time      0.4592
    SETDIJ:  cpu time      0.8012: real time      0.8028
    TRIAL :  cpu time    250.9515: real time    251.8727
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1168: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time    252.3300: real time    253.2549

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1094613E-04  (-0.9006843E-05)
 number of electron      15.0000000 magnetization      -0.0000830
 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   =      -705.07498298
  -exchange      EXHF   =        33.33526360
  -V(xc)+E(xc)   XCENC  =       -83.52968243
  PAW double counting   =    101678.87528647  -101577.92222618
  entropy T*S    EENTRO =        -0.00356227
  eigenvalues    EBANDS =       -34.76177472
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88286244 eV

  energy without entropy =      -13.87930017  energy(sigma->0) =      -13.88167502
  exchange ACFDT corr.  =        -0.00471580  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4578: real time      0.4592
    SETDIJ:  cpu time      0.7983: real time      0.7999
    TRIAL :  cpu time    251.0499: real time    251.9671
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    249.3480: real time    250.2613
    CHARGE:  cpu time      0.1168: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time    501.7734: real time    503.6075

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8896937E-05  (-0.7390909E-05)
 number of electron      15.0000000 magnetization      -0.0000805
 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   =      -705.07544788
  -exchange      EXHF   =        33.33544507
  -V(xc)+E(xc)   XCENC  =       -83.52969086
  PAW double counting   =    101642.00487941  -101541.05182302
  entropy T*S    EENTRO =        -0.00355114
  eigenvalues    EBANDS =       -34.76141583
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88287133 eV

  energy without entropy =      -13.87932019  energy(sigma->0) =      -13.88168762
  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:         3.2736976027

 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      -1.5046      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      12.0136      0.00000
     13      12.0876      0.00000
     14      16.4088      0.00000
     15      16.4953      0.00000
     16      16.5173      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      12.4691      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      12.5025      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       8.8903      0.00000
     12       9.2739      0.00000
     13      10.1237      0.00000
     14      10.3408      0.00000
     15      12.4800      0.00000
     16      12.6271      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       8.8730      0.00000
     12       9.2868      0.00000
     13       9.7742      0.00000
     14      10.6036      0.00000
     15      12.6357      0.00000
     16      12.9552      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       9.2687      0.00000
     13       9.7702      0.00000
     14      10.6171      0.00000
     15      12.5650      0.00000
     16      12.6123      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       7.4873     -0.00000
     13       8.6894      0.00000
     14       9.7397      0.00000
     15       9.9437      0.00000
     16      11.4505      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       7.5112     -0.00000
     13       8.6570      0.00000
     14       9.7564      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       7.5322     -0.00000
     13       8.6216      0.00000
     14       9.7577      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      10.8874      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      10.2188      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       9.8629      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      10.0651      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      12.1563      0.00000
     16      12.2681      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      11.2926      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       9.0817      0.00000
     13       9.1123      0.00000
     14       9.5687      0.00000
     15       9.9066      0.00000
     16      10.2059      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       9.0829      0.00000
     13       9.0835      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       9.0830      0.00000
     13       9.1045      0.00000
     14       9.5817      0.00000
     15       9.8843      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       9.7797      0.00000
     16      10.2077      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       9.0845      0.00000
     13       9.1833      0.00000
     14       9.5094      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       9.0916      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       9.5267      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       8.0730      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       7.8394      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       7.3181     -0.00000
     13       7.8703      0.00000
     14       7.8959      0.00000
     15       8.5949      0.00000
     16       9.0740      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       7.4482      0.00000
     15       8.6897      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       8.6114      0.00000
     16       8.8081      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       7.2308      0.00000
     15       8.7350      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       8.9235      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       8.0782      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       6.8458      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       5.9928      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      0.77931
     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       5.3282     -0.00000
     13       5.4105      0.00000
     14       6.0775      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       5.3279     -0.00000
     13       5.4976      0.00000
     14       5.9980      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      0.04814
     11       4.1902     -0.00000
     12       5.3282     -0.00000
     13       5.5338      0.00000
     14       5.9924      0.00000
     15       7.8567      0.00000
     16       8.1170      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       0.7194      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       5.3662     -0.00000
     13       5.3692      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       5.2830     -0.00000
     13       5.4037      0.00000
     14       5.6668      0.00000
     15       7.3411      0.00000
     16       7.6632      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       5.2878     -0.00000
     13       5.4853      0.00000
     14       5.6889      0.00000
     15       7.1810      0.00000
     16       7.6294      0.00000
 Fermi energy:         3.2736976027

 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      11.9527      0.00000
     13      12.1500      0.00000
     14      16.3177      0.00000
     15      16.3936      0.00000
     16      16.6626      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      12.4918      0.00000
     14      12.5267      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      12.4645      0.00000
     14      12.5955      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       8.4151     -0.00000
     11       8.7543     -0.00000
     12       9.3024      0.00000
     13       9.6921      0.00000
     14      10.8127      0.00000
     15      12.3731      0.00000
     16      12.7632      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       9.3038      0.00000
     13       9.6902      0.00000
     14      10.8079      0.00000
     15      12.4680      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       9.3034      0.00000
     13       9.6955      0.00000
     14      10.7868      0.00000
     15      12.5648      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       7.4925     -0.00000
     13       8.6956      0.00000
     14       9.8121      0.00000
     15       9.8962      0.00000
     16      10.8594      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       7.5394     -0.00000
     13       8.6711      0.00000
     14       9.7588      0.00000
     15       9.8858      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       7.5529     -0.00000
     13       8.6399      0.00000
     14       9.7405      0.00000
     15       9.9118      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       8.6352      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      10.9725      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      10.3079      0.00000
     16      10.6341      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       8.0453      0.00000
     14       9.6025      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      10.8467      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      10.0248      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      11.3736      0.00000
     14      11.4012      0.00000
     15      11.7969      0.00000
     16      12.3162      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      11.2113      0.00000
     14      11.6062      0.00000
     15      11.6686      0.00000
     16      12.5468      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       9.0215      0.00000
     13       9.2457      0.00000
     14       9.5748      0.00000
     15       9.8117      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       9.0204      0.00000
     13       9.2210      0.00000
     14       9.5715      0.00000
     15       9.8599      0.00000
     16      10.6138      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       9.0251      0.00000
     13       9.3740      0.00000
     14       9.4489      0.00000
     15       9.8559      0.00000
     16      10.2038      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       9.0226      0.00000
     13       9.2009      0.00000
     14       9.6564      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       9.0233      0.00000
     13       9.2008      0.00000
     14       9.6318      0.00000
     15       9.9053      0.00000
     16      10.0436      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       9.0244      0.00000
     13       9.1949      0.00000
     14       9.5552      0.00000
     15       9.9589      0.00000
     16      10.0938      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       7.9157      0.00000
     15       8.0052      0.00000
     16      10.0279      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      10.1501      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       7.3177     -0.00000
     13       7.8341      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       9.0219      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       8.9245      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       8.8476      0.00000
     16       9.0776      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       8.8683      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       5.6309     -0.00000
     13       5.9997      0.00000
     14       6.8350      0.00000
     15       8.0329      0.00000
     16       8.1394      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      0.77954
     10       4.1251     -0.00000
     11       4.7947     -0.00000
     12       5.6322     -0.00000
     13       5.9753      0.00000
     14       6.7679      0.00000
     15       7.9762      0.00000
     16       8.2961      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      0.77926
     10       4.1251     -0.00000
     11       4.7946     -0.00000
     12       5.6296     -0.00000
     13       5.8861      0.00000
     14       6.7791      0.00000
     15       8.0201      0.00000
     16       8.2717      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       6.0208      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       5.6284     -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       6.7738      0.00000
     15       8.0893      0.00000
     16       8.2765      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       5.3275     -0.00000
     13       5.4064      0.00000
     14       6.0404      0.00000
     15       7.8865      0.00000
     16       8.2553      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       5.3277     -0.00000
     13       5.5853      0.00000
     14       5.9865      0.00000
     15       7.8374      0.00000
     16       7.8847      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       5.3264     -0.00000
     13       5.4082      0.00000
     14       6.0870      0.00000
     15       7.9566      0.00000
     16       8.0245      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       5.4019     -0.00000
     13       5.4062      0.00000
     14       5.5519      0.00000
     15       7.3190      0.00000
     16       7.6257      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       5.3169     -0.00000
     13       5.3995      0.00000
     14       5.6382      0.00000
     15       7.3495      0.00000
     16       7.5577      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       5.3659     -0.00000
     13       5.5252      0.00000
     14       5.5550      0.00000
     15       7.3339      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      0.0013: real time      0.0013
    FORHF :  cpu time    187.9949: real time    188.6961
    FORNL :  cpu time      0.2620: real time      0.2639
    FORCOR:  cpu time      1.2666: real time      1.2696
    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
 -----------------------------------------------------------------------------------------------
   0.930E-03 0.116E-03 0.183E+03   0.505E-13 0.258E-13 -.182E+03   -.100E-02 -.135E-03 -.125E+01
   0.457E-04 -.150E-03 0.912E+02   -.421E-14 0.426E-14 -.913E+02   0.168E-05 0.212E-03 0.342E+00
   -.255E-03 0.737E-03 0.664E-03   -.131E-12 -.813E-13 0.585E-11   0.188E-03 -.781E-03 -.703E-03
   0.574E-03 -.396E-03 -.912E+02   0.138E-12 0.792E-13 0.913E+02   -.715E-03 0.524E-03 -.341E+00
   -.239E-03 0.569E-03 -.183E+03   -.486E-13 -.245E-13 0.182E+03   0.249E-03 -.623E-03 0.125E+01
 -----------------------------------------------------------------------------------------------
   0.112E-02 0.917E-03 -.192E-02   0.439E-14 0.346E-14 0.284E-13   -.128E-02 -.803E-03 0.185E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000016     -0.000033     -0.100739
      0.00000      0.00000      2.33311         0.000090      0.000043      0.187545
      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         0.000047     -0.000062      0.100585
 -----------------------------------------------------------------------------------
    total drift:                               -0.000211      0.000092     -0.000015


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88287133 eV

  energy  without entropy=      -13.87932019  energy(sigma->0) =      -13.88168762
 


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


    POTLOK:  cpu time      1.2539: real time      1.2569


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.388E-02   g(Stress)= 0.000E+00

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time      0.7669: real time      0.8342
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0538: real time      0.0540
    POTLOK:  cpu time      1.2551: real time      1.2581
    EDDIAG:  cpu time    250.4145: real time    251.3627
    CHARGE:  cpu time      0.1468: real time      0.1474
 writing wavefunctions
     LOOP+:  cpu time   7827.3140: real time   7857.0576


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


    POTLOK:  cpu time      0.4566: real time      0.4580
    SETDIJ:  cpu time      0.8002: real time      0.8018
    TRIAL :  cpu time    252.5424: real time    253.4935
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1478: real time      0.1484
    --------------------------------------------
      LOOP:  cpu time    253.9534: real time    254.9102

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4528348E-03  (-0.2133294E-02)
 number of electron      15.0000000 magnetization      -0.0000608
 augmentation part       -0.0010666 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.39258920
  -Hartree energ DENC   =      -706.59399401
  -exchange      EXHF   =        33.33558935
  -V(xc)+E(xc)   XCENC  =       -83.53013593
  PAW double counting   =    101605.87414816  -101504.92087189
  entropy T*S    EENTRO =        -0.00219341
  eigenvalues    EBANDS =       -34.01900952
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88240960 eV

  energy without entropy =      -13.88021619  energy(sigma->0) =      -13.88167847
  exchange ACFDT corr.  =        -0.00396927  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4583: real time      0.4598
    SETDIJ:  cpu time      0.8003: real time      0.8020
    TRIAL :  cpu time    251.5583: real time    252.5054
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1472: real time      0.1479
    --------------------------------------------
      LOOP:  cpu time    252.9669: real time    253.9178

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1549741E-02  (-0.1654694E-02)
 number of electron      15.0000000 magnetization      -0.0000609
 augmentation part       -0.0010658 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.39258920
  -Hartree energ DENC   =      -706.01522350
  -exchange      EXHF   =        33.33245823
  -V(xc)+E(xc)   XCENC  =       -83.53133171
  PAW double counting   =    101594.77652247  -101493.82308011
  entropy T*S    EENTRO =        -0.00219525
  eigenvalues    EBANDS =       -34.59508475
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88395934 eV

  energy without entropy =      -13.88176410  energy(sigma->0) =      -13.88322759
  exchange ACFDT corr.  =        -0.00400928  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4578: real time      0.4592
    SETDIJ:  cpu time      0.7989: real time      0.8005
    TRIAL :  cpu time    251.7850: real time    252.7353
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1467: real time      0.1474
    --------------------------------------------
      LOOP:  cpu time    253.1912: real time    254.1452

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1158766E-02  (-0.7611836E-03)
 number of electron      15.0000000 magnetization      -0.0000602
 augmentation part       -0.0010750 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.39258920
  -Hartree energ DENC   =      -705.68574746
  -exchange      EXHF   =        33.33016224
  -V(xc)+E(xc)   XCENC  =       -83.53226821
  PAW double counting   =    101584.33799557  -101483.38459391
  entropy T*S    EENTRO =        -0.00211701
  eigenvalues    EBANDS =       -34.92244454
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88511811 eV

  energy without entropy =      -13.88300110  energy(sigma->0) =      -13.88441244
  exchange ACFDT corr.  =        -0.00400999  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4579: real time      0.4593
    SETDIJ:  cpu time      0.7985: real time      0.8001
    TRIAL :  cpu time    251.4141: real time    252.3653
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1472: real time      0.1479
    --------------------------------------------
      LOOP:  cpu time    252.8203: real time    253.7753

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5443437E-03  (-0.3856299E-03)
 number of electron      15.0000000 magnetization      -0.0000588
 augmentation part       -0.0010861 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.39258920
  -Hartree energ DENC   =      -705.73639635
  -exchange      EXHF   =        33.33000087
  -V(xc)+E(xc)   XCENC  =       -83.53246508
  PAW double counting   =    101577.30458316  -101476.35129280
  entropy T*S    EENTRO =        -0.00204890
  eigenvalues    EBANDS =       -34.87194868
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88566245 eV

  energy without entropy =      -13.88361355  energy(sigma->0) =      -13.88497949
  exchange ACFDT corr.  =        -0.00396874  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      0.7961: real time      0.7977
    TRIAL :  cpu time    251.5943: real time    252.5436
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1468: real time      0.1475
    --------------------------------------------
      LOOP:  cpu time    252.9975: real time    253.9506

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2666615E-03  (-0.2385354E-03)
 number of electron      15.0000000 magnetization      -0.0000570
 augmentation part       -0.0010931 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.39258920
  -Hartree energ DENC   =      -705.85091853
  -exchange      EXHF   =        33.33089579
  -V(xc)+E(xc)   XCENC  =       -83.53225862
  PAW double counting   =    101575.32444967  -101474.37125822
  entropy T*S    EENTRO =        -0.00202259
  eigenvalues    EBANDS =       -34.75876374
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88592912 eV

  energy without entropy =      -13.88390652  energy(sigma->0) =      -13.88525492
  exchange ACFDT corr.  =        -0.00395220  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      0.7967: real time      0.7983
    TRIAL :  cpu time    250.8620: real time    251.8092
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1471: real time      0.1478
    --------------------------------------------
      LOOP:  cpu time    252.2656: real time    253.2165

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1703753E-03  (-0.1116166E-03)
 number of electron      15.0000000 magnetization      -0.0000550
 augmentation part       -0.0010950 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.39258920
  -Hartree energ DENC   =      -705.87291264
  -exchange      EXHF   =        33.33180426
  -V(xc)+E(xc)   XCENC  =       -83.53199208
  PAW double counting   =    101578.31268631  -101477.35957767
  entropy T*S    EENTRO =        -0.00200900
  eigenvalues    EBANDS =       -34.73805852
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88609949 eV

  energy without entropy =      -13.88409049  energy(sigma->0) =      -13.88542983
  exchange ACFDT corr.  =        -0.00390174  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4580: real time      0.4594
    SETDIJ:  cpu time      0.7964: real time      0.7980
    TRIAL :  cpu time    252.3433: real time    253.2894
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1465: real time      0.1472
    --------------------------------------------
      LOOP:  cpu time    253.7468: real time    254.6967

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8038098E-04  (-0.5910117E-04)
 number of electron      15.0000000 magnetization      -0.0000528
 augmentation part       -0.0010933 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.39258920
  -Hartree energ DENC   =      -705.87265032
  -exchange      EXHF   =        33.33249627
  -V(xc)+E(xc)   XCENC  =       -83.53175927
  PAW double counting   =    101584.91804761  -101483.96495885
  entropy T*S    EENTRO =        -0.00198500
  eigenvalues    EBANDS =       -34.73931978
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88617987 eV

  energy without entropy =      -13.88419488  energy(sigma->0) =      -13.88551821
  exchange ACFDT corr.  =        -0.00388458  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4576: real time      0.4590
    SETDIJ:  cpu time      0.7987: real time      0.8003
    TRIAL :  cpu time    251.6123: real time    252.5566
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1459: real time      0.1466
    --------------------------------------------
      LOOP:  cpu time    253.0171: real time    253.9651

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4337881E-04  (-0.4113601E-04)
 number of electron      15.0000000 magnetization      -0.0000505
 augmentation part       -0.0010894 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.39258920
  -Hartree energ DENC   =      -705.91142691
  -exchange      EXHF   =        33.33299152
  -V(xc)+E(xc)   XCENC  =       -83.53157951
  PAW double counting   =    101593.26149370  -101492.30843507
  entropy T*S    EENTRO =        -0.00195843
  eigenvalues    EBANDS =       -34.70125544
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88622325 eV

  energy without entropy =      -13.88426482  energy(sigma->0) =      -13.88557044
  exchange ACFDT corr.  =        -0.00386639  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4579: real time      0.4594
    SETDIJ:  cpu time      0.7983: real time      0.7999
    TRIAL :  cpu time    252.1879: real time    253.1377
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1457: real time      0.1464
    --------------------------------------------
      LOOP:  cpu time    253.5925: real time    254.5460

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3160296E-04  (-0.2435395E-04)
 number of electron      15.0000000 magnetization      -0.0000481
 augmentation part       -0.0010842 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.39258920
  -Hartree energ DENC   =      -705.95157703
  -exchange      EXHF   =        33.33319040
  -V(xc)+E(xc)   XCENC  =       -83.53150081
  PAW double counting   =    101601.63596278  -101500.68285774
  entropy T*S    EENTRO =        -0.00194245
  eigenvalues    EBANDS =       -34.66148746
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88625485 eV

  energy without entropy =      -13.88431240  energy(sigma->0) =      -13.88560737
  exchange ACFDT corr.  =        -0.00385009  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4580: real time      0.4594
    SETDIJ:  cpu time      0.8004: real time      0.8020
    TRIAL :  cpu time    251.1705: real time    252.1177
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1460: real time      0.1466
    --------------------------------------------
      LOOP:  cpu time    252.5775: real time    253.5285

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1960350E-04  (-0.1462716E-04)
 number of electron      15.0000000 magnetization      -0.0000456
 augmentation part       -0.0010786 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.39258920
  -Hartree energ DENC   =      -705.94871129
  -exchange      EXHF   =        33.33309254
  -V(xc)+E(xc)   XCENC  =       -83.53152962
  PAW double counting   =    101609.46823411  -101508.51510346
  entropy T*S    EENTRO =        -0.00193440
  eigenvalues    EBANDS =       -34.66428774
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88627446 eV

  energy without entropy =      -13.88434006  energy(sigma->0) =      -13.88562966
  exchange ACFDT corr.  =        -0.00384009  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4589: real time      0.4603
    SETDIJ:  cpu time      0.7973: real time      0.7989
    TRIAL :  cpu time    251.3373: real time    252.2813
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1461: real time      0.1468
    --------------------------------------------
      LOOP:  cpu time    252.7422: real time    253.6899

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1102203E-04  (-0.7751759E-05)
 number of electron      15.0000000 magnetization      -0.0000432
 augmentation part       -0.0010738 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.39258920
  -Hartree energ DENC   =      -705.91956148
  -exchange      EXHF   =        33.33289743
  -V(xc)+E(xc)   XCENC  =       -83.53159768
  PAW double counting   =    101617.06318855  -101516.11002013
  entropy T*S    EENTRO =        -0.00192500
  eigenvalues    EBANDS =       -34.69323122
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88628548 eV

  energy without entropy =      -13.88436048  energy(sigma->0) =      -13.88564381
  exchange ACFDT corr.  =        -0.00383413  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4578: real time      0.4592
    SETDIJ:  cpu time      0.8005: real time      0.8021
    TRIAL :  cpu time    250.5959: real time    251.5362
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    251.4029: real time    252.3404
    CHARGE:  cpu time      0.1448: real time      0.1455
    --------------------------------------------
      LOOP:  cpu time    503.4047: real time    505.2862

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5889003E-05  (-0.4162893E-05)
 number of electron      15.0000000 magnetization      -0.0000409
 augmentation part       -0.0010702 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.39258920
  -Hartree energ DENC   =      -705.90361388
  -exchange      EXHF   =        33.33283436
  -V(xc)+E(xc)   XCENC  =       -83.53163551
  PAW double counting   =    101624.02052554  -101523.06735865
  entropy T*S    EENTRO =        -0.00191236
  eigenvalues    EBANDS =       -34.70906119
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88629137 eV

  energy without entropy =      -13.88437901  energy(sigma->0) =      -13.88565392
  exchange ACFDT corr.  =        -0.00382772  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0384


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8056       2 -69.7089       3 -69.7744       4 -69.7121       5 -69.8101
 
 
 
 E-fermi :   3.2711     XC(G=0):  -5.1113     alpha+bet : -8.9779

 Fermi energy:         3.2711426997

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8633      1.00000
      2      -9.9589      1.00000
      3      -8.5823      1.00000
      4      -6.6831      1.00000
      5      -4.2553      1.00000
      6      -1.5049      1.00000
      7       1.7406      1.00000
      8       4.6839     -0.00000
      9       5.3620     -0.00000
     10       7.9151     -0.00000
     11       8.0060     -0.00000
     12      11.8907      0.00000
     13      12.2060      0.00000
     14      16.1042      0.00000
     15      16.3757      0.00000
     16      16.7834      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6155      1.00000
      2      -9.7106      1.00000
      3      -8.3328      1.00000
      4      -6.4316      1.00000
      5      -3.9985      1.00000
      6      -1.2539      1.00000
      7       1.9951      1.00000
      8       4.9016     -0.00000
      9       5.5697     -0.00000
     10       8.1145     -0.00000
     11       8.2017     -0.00000
     12      12.0286      0.00000
     13      12.3100      0.00000
     14      12.8415      0.00000
     15      13.5919      0.00000
     16      14.2183      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6155      1.00000
      2      -9.7106      1.00000
      3      -8.3328      1.00000
      4      -6.4316      1.00000
      5      -3.9985      1.00000
      6      -1.2539      1.00000
      7       1.9951      1.00000
      8       4.9016     -0.00000
      9       5.5697     -0.00000
     10       8.1145     -0.00000
     11       8.2017     -0.00000
     12      12.0282      0.00000
     13      12.3097      0.00000
     14      12.8410      0.00000
     15      13.6100      0.00000
     16      14.3859      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6155      1.00000
      2      -9.7106      1.00000
      3      -8.3328      1.00000
      4      -6.4316      1.00000
      5      -3.9985      1.00000
      6      -1.2539      1.00000
      7       1.9951      1.00000
      8       4.9016     -0.00000
      9       5.5697     -0.00000
     10       8.1145     -0.00000
     11       8.2017     -0.00000
     12      12.0283      0.00000
     13      12.3093      0.00000
     14      12.8411      0.00000
     15      13.5949      0.00000
     16      14.5206      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8721      1.00000
      2      -8.9655      1.00000
      3      -7.5838      1.00000
      4      -5.6776      1.00000
      5      -3.2310      1.00000
      6      -0.5044      1.00000
      7       2.7318      1.00045
      8       5.5253     -0.00000
      9       6.1837     -0.00000
     10       8.4000     -0.00000
     11       8.7498      0.00000
     12       9.2838      0.00000
     13       9.7254      0.00000
     14      10.7970      0.00000
     15      12.4315      0.00000
     16      12.6782      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8721      1.00000
      2      -8.9655      1.00000
      3      -7.5838      1.00000
      4      -5.6776      1.00000
      5      -3.2310      1.00000
      6      -0.5044      1.00000
      7       2.7318      1.00045
      8       5.5253     -0.00000
      9       6.1837     -0.00000
     10       8.3999     -0.00000
     11       8.7498      0.00000
     12       9.2836      0.00000
     13       9.7244      0.00000
     14      10.7970      0.00000
     15      12.6184      0.00000
     16      12.9391      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8721      1.00000
      2      -8.9655      1.00000
      3      -7.5838      1.00000
      4      -5.6776      1.00000
      5      -3.2310      1.00000
      6      -0.5044      1.00000
      7       2.7318      1.00045
      8       5.5253     -0.00000
      9       6.1837     -0.00000
     10       8.4000     -0.00000
     11       8.7498      0.00000
     12       9.2836      0.00000
     13       9.7241      0.00000
     14      10.7970      0.00000
     15      12.3980      0.00000
     16      12.6355      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6321      1.00000
      2      -7.7225      1.00000
      3      -6.3345      1.00000
      4      -4.4225      1.00000
      5      -1.9646      1.00000
      6       0.7188      1.00000
      7       3.7463     -0.00200
      8       5.0356     -0.00000
      9       5.9476     -0.00000
     10       6.7278     -0.00000
     11       7.1812     -0.00000
     12       7.3285     -0.00000
     13       8.8310      0.00000
     14       9.7271      0.00000
     15       9.9706      0.00000
     16      11.4333      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6321      1.00000
      2      -7.7225      1.00000
      3      -6.3345      1.00000
      4      -4.4225      1.00000
      5      -1.9646      1.00000
      6       0.7188      1.00000
      7       3.7463     -0.00200
      8       5.0356     -0.00000
      9       5.9476     -0.00000
     10       6.7278     -0.00000
     11       7.1812     -0.00000
     12       7.3285     -0.00000
     13       8.8310      0.00000
     14       9.7235      0.00000
     15       9.9683      0.00000
     16      10.8702      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6321      1.00000
      2      -7.7225      1.00000
      3      -6.3345      1.00000
      4      -4.4225      1.00000
      5      -1.9646      1.00000
      6       0.7188      1.00000
      7       3.7463     -0.00200
      8       5.0356     -0.00000
      9       5.9476     -0.00000
     10       6.7278     -0.00000
     11       7.1812     -0.00000
     12       7.3285     -0.00000
     13       8.8310      0.00000
     14       9.7242      0.00000
     15       9.9683      0.00000
     16      10.8735      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8926      1.00000
      2      -5.9782      1.00000
      3      -4.5837      1.00000
      4      -2.6765      1.00000
      5      -0.2819      1.00000
      6       1.2192      1.00000
      7       2.0932      1.00000
      8       2.8594      1.00662
      9       3.7656     -0.00131
     10       5.4893     -0.00000
     11       5.7067     -0.00000
     12       7.7232     -0.00000
     13       8.2104     -0.00000
     14       8.6875     -0.00000
     15      10.0009      0.00000
     16      11.2245      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8926      1.00000
      2      -5.9782      1.00000
      3      -4.5837      1.00000
      4      -2.6765      1.00000
      5      -0.2819      1.00000
      6       1.2192      1.00000
      7       2.0932      1.00000
      8       2.8594      1.00661
      9       3.7656     -0.00131
     10       5.4893     -0.00000
     11       5.7067     -0.00000
     12       7.7232     -0.00000
     13       8.2122     -0.00000
     14       8.6875     -0.00000
     15      10.2813      0.00000
     16      11.0536      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8926      1.00000
      2      -5.9782      1.00000
      3      -4.5837      1.00000
      4      -2.6765      1.00000
      5      -0.2819      1.00000
      6       1.2192      1.00000
      7       2.0932      1.00000
      8       2.8594      1.00661
      9       3.7656     -0.00131
     10       5.4893     -0.00000
     11       5.7067     -0.00000
     12       7.7232     -0.00000
     13       8.2099     -0.00000
     14       8.6875     -0.00000
     15       9.9694      0.00000
     16      10.9486      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6497      1.00000
      2      -3.7330      1.00000
      3      -2.3525      1.00000
      4      -1.9163      1.00000
      5      -1.0850      1.00000
      6      -0.5159      1.00000
      7       0.5794      1.00000
      8       2.1900      1.00000
      9       2.6060      1.00001
     10       4.6559     -0.00000
     11       4.8817     -0.00000
     12       7.1655     -0.00000
     13       7.6262     -0.00000
     14       9.7973      0.00000
     15      10.0175      0.00000
     16      10.5114      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6497      1.00000
      2      -3.7330      1.00000
      3      -2.3525      1.00000
      4      -1.9163      1.00000
      5      -1.0850      1.00000
      6      -0.5159      1.00000
      7       0.5794      1.00000
      8       2.1899      1.00000
      9       2.6061      1.00001
     10       4.6559     -0.00000
     11       4.8817     -0.00000
     12       7.1655     -0.00000
     13       7.6262     -0.00000
     14       9.7858      0.00000
     15      10.0194      0.00000
     16      10.5152      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6497      1.00000
      2      -3.7330      1.00000
      3      -2.3525      1.00000
      4      -1.9163      1.00000
      5      -1.0850      1.00000
      6      -0.5159      1.00000
      7       0.5794      1.00000
      8       2.1899      1.00000
      9       2.6060      1.00001
     10       4.6559     -0.00000
     11       4.8817     -0.00000
     12       7.1655     -0.00000
     13       7.6262     -0.00000
     14       9.7888      0.00000
     15      10.0063      0.00000
     16      10.5140      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1200      1.00000
      2      -9.2139      1.00000
      3      -7.8335      1.00000
      4      -5.9289      1.00000
      5      -3.4864      1.00000
      6      -0.7534      1.00000
      7       2.4916      1.00000
      8       5.3262     -0.00000
      9       5.9817     -0.00000
     10       8.4940     -0.00000
     11       8.5562     -0.00000
     12      11.0319      0.00000
     13      11.0435      0.00000
     14      11.5983      0.00000
     15      11.7587      0.00000
     16      12.6565      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1200      1.00000
      2      -9.2139      1.00000
      3      -7.8335      1.00000
      4      -5.9289      1.00000
      5      -3.4864      1.00000
      6      -0.7534      1.00000
      7       2.4916      1.00000
      8       5.3262     -0.00000
      9       5.9817     -0.00000
     10       8.4940     -0.00000
     11       8.5562     -0.00000
     12      11.0182      0.00000
     13      11.0490      0.00000
     14      11.5452      0.00000
     15      11.7947      0.00000
     16      12.6100      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1200      1.00000
      2      -9.2139      1.00000
      3      -7.8335      1.00000
      4      -5.9289      1.00000
      5      -3.4864      1.00000
      6      -0.7534      1.00000
      7       2.4916      1.00000
      8       5.3262     -0.00000
      9       5.9817     -0.00000
     10       8.4940     -0.00000
     11       8.5562     -0.00000
     12      11.0165      0.00000
     13      11.0474      0.00000
     14      11.5486      0.00000
     15      11.7363      0.00000
     16      12.6248      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1283      1.00000
      2      -8.2200      1.00000
      3      -6.8345      1.00000
      4      -4.9243      1.00000
      5      -2.4688      1.00000
      6       0.2371      1.00000
      7       3.4204      0.02611
      8       6.0130     -0.00000
      9       6.7328     -0.00000
     10       7.3125     -0.00000
     11       7.8978     -0.00000
     12       8.9766      0.00000
     13       9.1587      0.00000
     14       9.5950      0.00000
     15       9.8340      0.00000
     16      10.2620      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1283      1.00000
      2      -8.2200      1.00000
      3      -6.8345      1.00000
      4      -4.9243      1.00000
      5      -2.4688      1.00000
      6       0.2371      1.00000
      7       3.4204      0.02611
      8       6.0130     -0.00000
      9       6.7328     -0.00000
     10       7.3125     -0.00000
     11       7.8978     -0.00000
     12       8.9755      0.00000
     13       9.1579      0.00000
     14       9.5999      0.00000
     15       9.8181      0.00000
     16      10.2656      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1283      1.00000
      2      -8.2200      1.00000
      3      -6.8345      1.00000
      4      -4.9243      1.00000
      5      -2.4688      1.00000
      6       0.2371      1.00000
      7       3.4204      0.02611
      8       6.0130     -0.00000
      9       6.7328     -0.00000
     10       7.3125     -0.00000
     11       7.8978     -0.00000
     12       8.9756      0.00000
     13       9.1582      0.00000
     14       9.5961      0.00000
     15       9.8315      0.00000
     16      10.3045      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1283      1.00000
      2      -8.2200      1.00000
      3      -6.8345      1.00000
      4      -4.9243      1.00000
      5      -2.4688      1.00000
      6       0.2371      1.00000
      7       3.4204      0.02611
      8       6.0130     -0.00000
      9       6.7328     -0.00000
     10       7.3125     -0.00000
     11       7.8978     -0.00000
     12       8.9751      0.00000
     13       9.1577      0.00000
     14       9.5962      0.00000
     15       9.8222      0.00000
     16      10.2585      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1283      1.00000
      2      -8.2200      1.00000
      3      -6.8345      1.00000
      4      -4.9243      1.00000
      5      -2.4688      1.00000
      6       0.2371      1.00000
      7       3.4204      0.02611
      8       6.0130     -0.00000
      9       6.7328     -0.00000
     10       7.3125     -0.00000
     11       7.8978     -0.00000
     12       8.9778      0.00000
     13       9.1591      0.00000
     14       9.5979      0.00000
     15       9.8185      0.00000
     16      10.3239      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1283      1.00000
      2      -8.2200      1.00000
      3      -6.8345      1.00000
      4      -4.9243      1.00000
      5      -2.4688      1.00000
      6       0.2371      1.00000
      7       3.4204      0.02611
      8       6.0130     -0.00000
      9       6.7328     -0.00000
     10       7.3125     -0.00000
     11       7.8978     -0.00000
     12       8.9755      0.00000
     13       9.1578      0.00000
     14       9.5954      0.00000
     15       9.8225      0.00000
     16      10.2631      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6385      1.00000
      2      -6.7264      1.00000
      3      -5.3341      1.00000
      4      -3.4219      1.00000
      5      -0.9730      1.00000
      6       1.6264      1.00000
      7       3.2088      0.74647
      8       4.2059     -0.00000
      9       5.1158     -0.00000
     10       5.6002     -0.00000
     11       7.1899     -0.00000
     12       7.5138     -0.00000
     13       8.0540     -0.00000
     14       8.5344     -0.00000
     15       9.0239      0.00000
     16       9.6551      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6385      1.00000
      2      -6.7264      1.00000
      3      -5.3341      1.00000
      4      -3.4219      1.00000
      5      -0.9730      1.00000
      6       1.6264      1.00000
      7       3.2088      0.74653
      8       4.2059     -0.00000
      9       5.1158     -0.00000
     10       5.6002     -0.00000
     11       7.1899     -0.00000
     12       7.5138     -0.00000
     13       8.0508     -0.00000
     14       8.5236     -0.00000
     15       9.0256      0.00000
     16       9.6404      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6385      1.00000
      2      -6.7264      1.00000
      3      -5.3341      1.00000
      4      -3.4219      1.00000
      5      -0.9730      1.00000
      6       1.6264      1.00000
      7       3.2088      0.74656
      8       4.2059     -0.00000
      9       5.1158     -0.00000
     10       5.6002     -0.00000
     11       7.1899     -0.00000
     12       7.5138     -0.00000
     13       8.0485     -0.00000
     14       8.5308     -0.00000
     15       9.0393      0.00000
     16       9.6380      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6385      1.00000
      2      -6.7264      1.00000
      3      -5.3341      1.00000
      4      -3.4219      1.00000
      5      -0.9730      1.00000
      6       1.6264      1.00000
      7       3.2088      0.74647
      8       4.2059     -0.00000
      9       5.1158     -0.00000
     10       5.6002     -0.00000
     11       7.1899     -0.00000
     12       7.5138     -0.00000
     13       8.0511     -0.00000
     14       8.5278     -0.00000
     15       9.0411      0.00000
     16       9.6413      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6385      1.00000
      2      -6.7264      1.00000
      3      -5.3341      1.00000
      4      -3.4219      1.00000
      5      -0.9730      1.00000
      6       1.6264      1.00000
      7       3.2088      0.74656
      8       4.2059     -0.00000
      9       5.1158     -0.00000
     10       5.6002     -0.00000
     11       7.1899     -0.00000
     12       7.5138     -0.00000
     13       8.0488     -0.00000
     14       8.5268     -0.00000
     15       9.0206      0.00000
     16       9.8811      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6385      1.00000
      2      -6.7264      1.00000
      3      -5.3341      1.00000
      4      -3.4219      1.00000
      5      -0.9730      1.00000
      6       1.6264      1.00000
      7       3.2088      0.74653
      8       4.2059     -0.00000
      9       5.1158     -0.00000
     10       5.6002     -0.00000
     11       7.1899     -0.00000
     12       7.5138     -0.00000
     13       8.0476     -0.00000
     14       8.5244     -0.00000
     15       9.0380      0.00000
     16      10.0694      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6466      1.00000
      2      -4.7303      1.00000
      3      -3.3362      1.00000
      4      -1.4612      1.00000
      5      -0.2217      1.00000
      6       0.4540      1.00000
      7       1.3262      1.00000
      8       2.4061      1.00000
      9       3.7932     -0.00069
     10       4.1239     -0.00000
     11       6.2534     -0.00000
     12       6.7040     -0.00000
     13       7.7252     -0.00000
     14       8.5428     -0.00000
     15       9.1384      0.00000
     16       9.7127      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6466      1.00000
      2      -4.7303      1.00000
      3      -3.3362      1.00000
      4      -1.4612      1.00000
      5      -0.2217      1.00000
      6       0.4540      1.00000
      7       1.3262      1.00000
      8       2.4061      1.00000
      9       3.7932     -0.00069
     10       4.1239     -0.00000
     11       6.2534     -0.00000
     12       6.7040     -0.00000
     13       7.7265     -0.00000
     14       8.4900     -0.00000
     15       9.2845      0.00000
     16       9.7352      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6466      1.00000
      2      -4.7303      1.00000
      3      -3.3362      1.00000
      4      -1.4612      1.00000
      5      -0.2217      1.00000
      6       0.4540      1.00000
      7       1.3262      1.00000
      8       2.4061      1.00000
      9       3.7932     -0.00069
     10       4.1239     -0.00000
     11       6.2534     -0.00000
     12       6.7040     -0.00000
     13       7.7603     -0.00000
     14       8.4576     -0.00000
     15       8.9295      0.00000
     16       9.5434      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6466      1.00000
      2      -4.7303      1.00000
      3      -3.3362      1.00000
      4      -1.4612      1.00000
      5      -0.2217      1.00000
      6       0.4540      1.00000
      7       1.3262      1.00000
      8       2.4061      1.00000
      9       3.7932     -0.00069
     10       4.1239     -0.00000
     11       6.2534     -0.00000
     12       6.7040     -0.00000
     13       7.7357     -0.00000
     14       8.5546     -0.00000
     15       8.9222      0.00000
     16       9.6644      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6466      1.00000
      2      -4.7303      1.00000
      3      -3.3362      1.00000
      4      -1.4612      1.00000
      5      -0.2217      1.00000
      6       0.4540      1.00000
      7       1.3262      1.00000
      8       2.4061      1.00000
      9       3.7932     -0.00069
     10       4.1239     -0.00000
     11       6.2533     -0.00000
     12       6.7040     -0.00000
     13       7.7256     -0.00000
     14       8.6689      0.00000
     15       9.4032      0.00000
     16       9.6829      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6466      1.00000
      2      -4.7303      1.00000
      3      -3.3362      1.00000
      4      -1.4612      1.00000
      5      -0.2217      1.00000
      6       0.4540      1.00000
      7       1.3262      1.00000
      8       2.4061      1.00000
      9       3.7932     -0.00069
     10       4.1239     -0.00000
     11       6.2534     -0.00000
     12       6.7040     -0.00000
     13       7.7395     -0.00000
     14       8.4579     -0.00000
     15       8.9822      0.00000
     16       9.5116      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1680      1.00000
      2      -3.1386      1.00000
      3      -2.2561      1.00000
      4      -2.2352      1.00000
      5      -1.0981      1.00000
      6      -0.6962      1.00000
      7       0.8544      1.00000
      8       1.6131      1.00000
      9       3.5880     -0.02374
     10       3.7310     -0.00270
     11       5.8372     -0.00000
     12       6.2184     -0.00000
     13       7.3999     -0.00000
     14       8.1693     -0.00000
     15       9.0354      0.00000
     16       9.4609      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1680      1.00000
      2      -3.1386      1.00000
      3      -2.2561      1.00000
      4      -2.2352      1.00000
      5      -1.0981      1.00000
      6      -0.6962      1.00000
      7       0.8544      1.00000
      8       1.6131      1.00000
      9       3.5880     -0.02374
     10       3.7310     -0.00270
     11       5.8372     -0.00000
     12       6.2184     -0.00000
     13       7.4001     -0.00000
     14       8.1672     -0.00000
     15       8.9987      0.00000
     16       9.2828      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1680      1.00000
      2      -3.1386      1.00000
      3      -2.2561      1.00000
      4      -2.2352      1.00000
      5      -1.0981      1.00000
      6      -0.6962      1.00000
      7       0.8544      1.00000
      8       1.6131      1.00000
      9       3.5880     -0.02375
     10       3.7310     -0.00270
     11       5.8372     -0.00000
     12       6.2184     -0.00000
     13       7.3998     -0.00000
     14       8.1661     -0.00000
     15       9.0039      0.00000
     16       9.3078      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8869      1.00000
      2      -6.9757      1.00000
      3      -5.5843      1.00000
      4      -3.6719      1.00000
      5      -1.2162      1.00000
      6       1.4367      1.00000
      7       4.3248     -0.00000
      8       5.4880     -0.00000
      9       5.8709     -0.00000
     10       6.4796     -0.00000
     11       6.7715     -0.00000
     12       7.3089     -0.00000
     13       7.7853     -0.00000
     14       7.8948     -0.00000
     15       8.0161     -0.00000
     16       9.5568      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8869      1.00000
      2      -6.9757      1.00000
      3      -5.5843      1.00000
      4      -3.6719      1.00000
      5      -1.2162      1.00000
      6       1.4367      1.00000
      7       4.3248     -0.00000
      8       5.4880     -0.00000
      9       5.8709     -0.00000
     10       6.4796     -0.00000
     11       6.7715     -0.00000
     12       7.3089     -0.00000
     13       7.7867     -0.00000
     14       7.8940     -0.00000
     15       8.0161     -0.00000
     16       9.9058      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8869      1.00000
      2      -6.9757      1.00000
      3      -5.5843      1.00000
      4      -3.6719      1.00000
      5      -1.2162      1.00000
      6       1.4367      1.00000
      7       4.3248     -0.00000
      8       5.4880     -0.00000
      9       5.8709     -0.00000
     10       6.4796     -0.00000
     11       6.7715     -0.00000
     12       7.3090     -0.00000
     13       7.7892     -0.00000
     14       7.8959     -0.00000
     15       8.0169     -0.00000
     16       9.6158      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2298      1.00000
      3      -3.8338      1.00000
      4      -1.9352      1.00000
      5       0.4324      1.00000
      6       1.9454      1.00000
      7       2.7727      1.00122
      8       3.5142     -0.03545
      9       4.4292     -0.00000
     10       4.6335     -0.00000
     11       5.4837     -0.00000
     12       6.0817     -0.00000
     13       6.6339     -0.00000
     14       7.1980     -0.00000
     15       8.7470      0.00000
     16       9.1133      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2298      1.00000
      3      -3.8338      1.00000
      4      -1.9352      1.00000
      5       0.4324      1.00000
      6       1.9454      1.00000
      7       2.7727      1.00122
      8       3.5142     -0.03545
      9       4.4292     -0.00000
     10       4.6335     -0.00000
     11       5.4837     -0.00000
     12       6.0817     -0.00000
     13       6.6365     -0.00000
     14       7.1670     -0.00000
     15       8.7140      0.00000
     16       8.9930      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2298      1.00000
      3      -3.8338      1.00000
      4      -1.9352      1.00000
      5       0.4324      1.00000
      6       1.9454      1.00000
      7       2.7727      1.00122
      8       3.5142     -0.03545
      9       4.4292     -0.00000
     10       4.6335     -0.00000
     11       5.4837     -0.00000
     12       6.0817     -0.00000
     13       6.6344     -0.00000
     14       7.1642     -0.00000
     15       8.5823     -0.00000
     16       8.8437      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2298      1.00000
      3      -3.8338      1.00000
      4      -1.9352      1.00000
      5       0.4324      1.00000
      6       1.9454      1.00000
      7       2.7727      1.00122
      8       3.5142     -0.03545
      9       4.4292     -0.00000
     10       4.6335     -0.00000
     11       5.4837     -0.00000
     12       6.0817     -0.00000
     13       6.6329     -0.00000
     14       7.1822     -0.00000
     15       8.5927     -0.00000
     16       8.9385      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2298      1.00000
      3      -3.8338      1.00000
      4      -1.9352      1.00000
      5       0.4324      1.00000
      6       1.9454      1.00000
      7       2.7727      1.00122
      8       3.5142     -0.03545
      9       4.4292     -0.00000
     10       4.6335     -0.00000
     11       5.4837     -0.00000
     12       6.0817     -0.00000
     13       6.6342     -0.00000
     14       7.1700     -0.00000
     15       8.5147     -0.00000
     16       9.1335      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2298      1.00000
      3      -3.8338      1.00000
      4      -1.9352      1.00000
      5       0.4324      1.00000
      6       1.9454      1.00000
      7       2.7727      1.00122
      8       3.5142     -0.03545
      9       4.4292     -0.00000
     10       4.6335     -0.00000
     11       5.4837     -0.00000
     12       6.0817     -0.00000
     13       6.6333     -0.00000
     14       7.1650     -0.00000
     15       8.7590      0.00000
     16       9.2280      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8973      1.00000
      2      -2.9854      1.00000
      3      -1.6105      1.00000
      4      -1.1652      1.00000
      5      -0.3521      1.00000
      6       0.2005      1.00000
      7       1.3056      1.00000
      8       2.8129      1.00281
      9       3.1951      0.79527
     10       4.1161     -0.00000
     11       4.8099     -0.00000
     12       5.6197     -0.00000
     13       5.8809     -0.00000
     14       6.7747     -0.00000
     15       7.9628     -0.00000
     16       8.3596     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8973      1.00000
      2      -2.9854      1.00000
      3      -1.6105      1.00000
      4      -1.1652      1.00000
      5      -0.3521      1.00000
      6       0.2005      1.00000
      7       1.3056      1.00000
      8       2.8128      1.00280
      9       3.1952      0.79512
     10       4.1161     -0.00000
     11       4.8099     -0.00000
     12       5.6198     -0.00000
     13       5.8806     -0.00000
     14       6.7739     -0.00000
     15       7.9935     -0.00000
     16       8.3711     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8973      1.00000
      2      -2.9854      1.00000
      3      -1.6105      1.00000
      4      -1.1652      1.00000
      5      -0.3521      1.00000
      6       0.2005      1.00000
      7       1.3056      1.00000
      8       2.8128      1.00280
      9       3.1951      0.79537
     10       4.1161     -0.00000
     11       4.8099     -0.00000
     12       5.6198     -0.00000
     13       5.8807     -0.00000
     14       6.7743     -0.00000
     15       7.9382     -0.00000
     16       8.4044     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8973      1.00000
      2      -2.9854      1.00000
      3      -1.6105      1.00000
      4      -1.1652      1.00000
      5      -0.3521      1.00000
      6       0.2005      1.00000
      7       1.3056      1.00000
      8       2.8129      1.00281
      9       3.1951      0.79526
     10       4.1161     -0.00000
     11       4.8099     -0.00000
     12       5.6197     -0.00000
     13       5.8811     -0.00000
     14       6.7743     -0.00000
     15       7.9772     -0.00000
     16       8.3651     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8973      1.00000
      2      -2.9854      1.00000
      3      -1.6105      1.00000
      4      -1.1652      1.00000
      5      -0.3521      1.00000
      6       0.2005      1.00000
      7       1.3056      1.00000
      8       2.8128      1.00280
      9       3.1951      0.79535
     10       4.1161     -0.00000
     11       4.8099     -0.00000
     12       5.6197     -0.00000
     13       5.8806     -0.00000
     14       6.7740     -0.00000
     15       8.1791     -0.00000
     16       8.3055     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8973      1.00000
      2      -2.9854      1.00000
      3      -1.6105      1.00000
      4      -1.1652      1.00000
      5      -0.3521      1.00000
      6       0.2005      1.00000
      7       1.3056      1.00000
      8       2.8128      1.00280
      9       3.1952      0.79516
     10       4.1161     -0.00000
     11       4.8099     -0.00000
     12       5.6198     -0.00000
     13       5.8809     -0.00000
     14       6.7743     -0.00000
     15       7.9564     -0.00000
     16       8.4280     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1454      1.00000
      2      -3.2334      1.00000
      3      -1.8468      1.00000
      4      -0.0311      1.00000
      5       1.2517      1.00000
      6       1.2578      1.00000
      7       1.7345      1.00000
      8       2.1622      1.00000
      9       2.9073      1.01376
     10       3.4234      0.02031
     11       4.1977     -0.00000
     12       5.3064     -0.00000
     13       5.3835     -0.00000
     14       6.0483     -0.00000
     15       7.8664     -0.00000
     16       8.2310     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1454      1.00000
      2      -3.2334      1.00000
      3      -1.8468      1.00000
      4      -0.0311      1.00000
      5       1.2517      1.00000
      6       1.2578      1.00000
      7       1.7345      1.00000
      8       2.1622      1.00000
      9       2.9073      1.01376
     10       3.4234      0.02038
     11       4.1977     -0.00000
     12       5.3064     -0.00000
     13       5.3835     -0.00000
     14       6.0483     -0.00000
     15       7.8981     -0.00000
     16       8.0239     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1454      1.00000
      2      -3.2334      1.00000
      3      -1.8469      1.00000
      4      -0.0312      1.00000
      5       1.2517      1.00000
      6       1.2578      1.00000
      7       1.7345      1.00000
      8       2.1622      1.00000
      9       2.9074      1.01377
     10       3.4234      0.02028
     11       4.1977     -0.00000
     12       5.3064     -0.00000
     13       5.3835     -0.00000
     14       6.0483     -0.00000
     15       7.8961     -0.00000
     16       8.0764     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6675      1.00000
      2      -1.6360      1.00000
      3      -0.7734      1.00000
      4      -0.7553      1.00000
      5       0.3504      1.00000
      6       0.7297      1.00000
      7       1.0464      1.00000
      8       1.7668      1.00000
      9       2.3379      1.00000
     10       2.5977      1.00001
     11       3.9178     -0.00002
     12       5.2119     -0.00000
     13       5.4214     -0.00000
     14       5.6273     -0.00000
     15       7.3078     -0.00000
     16       7.6336     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6675      1.00000
      2      -1.6360      1.00000
      3      -0.7734      1.00000
      4      -0.7553      1.00000
      5       0.3504      1.00000
      6       0.7297      1.00000
      7       1.0464      1.00000
      8       1.7668      1.00000
      9       2.3379      1.00000
     10       2.5977      1.00001
     11       3.9178     -0.00002
     12       5.2121     -0.00000
     13       5.4213     -0.00000
     14       5.6273     -0.00000
     15       7.3384     -0.00000
     16       7.7136     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6675      1.00000
      2      -1.6360      1.00000
      3      -0.7734      1.00000
      4      -0.7553      1.00000
      5       0.3504      1.00000
      6       0.7297      1.00000
      7       1.0464      1.00000
      8       1.7668      1.00000
      9       2.3379      1.00000
     10       2.5977      1.00001
     11       3.9178     -0.00002
     12       5.2120     -0.00000
     13       5.4214     -0.00000
     14       5.6273     -0.00000
     15       7.3059     -0.00000
     16       7.6870     -0.00000
 Fermi energy:         3.2711426997

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8633      1.00000
      2      -9.9589      1.00000
      3      -8.5824      1.00000
      4      -6.6831      1.00000
      5      -4.2553      1.00000
      6      -1.5049      1.00000
      7       1.7406      1.00000
      8       4.6839     -0.00000
      9       5.3620     -0.00000
     10       7.9151     -0.00000
     11       8.0060     -0.00000
     12      11.8906      0.00000
     13      12.2062      0.00000
     14      16.1158      0.00000
     15      16.3167      0.00000
     16      16.7690      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6156      1.00000
      2      -9.7106      1.00000
      3      -8.3328      1.00000
      4      -6.4316      1.00000
      5      -3.9985      1.00000
      6      -1.2539      1.00000
      7       1.9951      1.00000
      8       4.9016     -0.00000
      9       5.5697     -0.00000
     10       8.1145     -0.00000
     11       8.2017     -0.00000
     12      12.0284      0.00000
     13      12.3104      0.00000
     14      12.8414      0.00000
     15      13.5955      0.00000
     16      14.4350      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6156      1.00000
      2      -9.7106      1.00000
      3      -8.3328      1.00000
      4      -6.4316      1.00000
      5      -3.9985      1.00000
      6      -1.2539      1.00000
      7       1.9951      1.00000
      8       4.9016     -0.00000
      9       5.5697     -0.00000
     10       8.1145     -0.00000
     11       8.2017     -0.00000
     12      12.0284      0.00000
     13      12.3101      0.00000
     14      12.8414      0.00000
     15      13.5923      0.00000
     16      14.5098      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6156      1.00000
      2      -9.7106      1.00000
      3      -8.3328      1.00000
      4      -6.4316      1.00000
      5      -3.9985      1.00000
      6      -1.2539      1.00000
      7       1.9951      1.00000
      8       4.9016     -0.00000
      9       5.5697     -0.00000
     10       8.1145     -0.00000
     11       8.2017     -0.00000
     12      12.0287      0.00000
     13      12.3095      0.00000
     14      12.8414      0.00000
     15      13.5989      0.00000
     16      14.4863      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8721      1.00000
      2      -8.9655      1.00000
      3      -7.5839      1.00000
      4      -5.6776      1.00000
      5      -3.2310      1.00000
      6      -0.5044      1.00000
      7       2.7318      1.00045
      8       5.5253     -0.00000
      9       6.1837     -0.00000
     10       8.3999     -0.00000
     11       8.7498      0.00000
     12       9.2836      0.00000
     13       9.7240      0.00000
     14      10.7969      0.00000
     15      12.3522      0.00000
     16      12.7598      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8721      1.00000
      2      -8.9655      1.00000
      3      -7.5839      1.00000
      4      -5.6776      1.00000
      5      -3.2310      1.00000
      6      -0.5044      1.00000
      7       2.7318      1.00045
      8       5.5253     -0.00000
      9       6.1837     -0.00000
     10       8.3999     -0.00000
     11       8.7498      0.00000
     12       9.2836      0.00000
     13       9.7241      0.00000
     14      10.7967      0.00000
     15      12.3786      0.00000
     16      12.6388      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8721      1.00000
      2      -8.9655      1.00000
      3      -7.5839      1.00000
      4      -5.6776      1.00000
      5      -3.2310      1.00000
      6      -0.5044      1.00000
      7       2.7318      1.00045
      8       5.5253     -0.00000
      9       6.1837     -0.00000
     10       8.3999     -0.00000
     11       8.7498      0.00000
     12       9.2836      0.00000
     13       9.7240      0.00000
     14      10.7967      0.00000
     15      12.3953      0.00000
     16      12.6346      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6321      1.00000
      2      -7.7225      1.00000
      3      -6.3345      1.00000
      4      -4.4225      1.00000
      5      -1.9646      1.00000
      6       0.7188      1.00000
      7       3.7462     -0.00200
      8       5.0356     -0.00000
      9       5.9476     -0.00000
     10       6.7278     -0.00000
     11       7.1812     -0.00000
     12       7.3285     -0.00000
     13       8.8310      0.00000
     14       9.7227      0.00000
     15       9.9665      0.00000
     16      10.8935      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6321      1.00000
      2      -7.7225      1.00000
      3      -6.3345      1.00000
      4      -4.4225      1.00000
      5      -1.9646      1.00000
      6       0.7188      1.00000
      7       3.7462     -0.00200
      8       5.0356     -0.00000
      9       5.9475     -0.00000
     10       6.7278     -0.00000
     11       7.1812     -0.00000
     12       7.3285     -0.00000
     13       8.8310      0.00000
     14       9.7235      0.00000
     15       9.9690      0.00000
     16      10.8702      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6321      1.00000
      2      -7.7225      1.00000
      3      -6.3345      1.00000
      4      -4.4225      1.00000
      5      -1.9646      1.00000
      6       0.7188      1.00000
      7       3.7462     -0.00200
      8       5.0356     -0.00000
      9       5.9476     -0.00000
     10       6.7278     -0.00000
     11       7.1812     -0.00000
     12       7.3285     -0.00000
     13       8.8310      0.00000
     14       9.7248      0.00000
     15       9.9681      0.00000
     16      10.8726      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8927      1.00000
      2      -5.9782      1.00000
      3      -4.5837      1.00000
      4      -2.6765      1.00000
      5      -0.2819      1.00000
      6       1.2192      1.00000
      7       2.0931      1.00000
      8       2.8593      1.00661
      9       3.7655     -0.00131
     10       5.4893     -0.00000
     11       5.7067     -0.00000
     12       7.7232     -0.00000
     13       8.2102     -0.00000
     14       8.6890     -0.00000
     15       9.9689      0.00000
     16      10.9638      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8927      1.00000
      2      -5.9782      1.00000
      3      -4.5837      1.00000
      4      -2.6765      1.00000
      5      -0.2819      1.00000
      6       1.2192      1.00000
      7       2.0931      1.00000
      8       2.8594      1.00662
      9       3.7655     -0.00131
     10       5.4893     -0.00000
     11       5.7067     -0.00000
     12       7.7232     -0.00000
     13       8.2097     -0.00000
     14       8.6875     -0.00000
     15       9.9723      0.00000
     16      10.9953      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8927      1.00000
      2      -5.9782      1.00000
      3      -4.5837      1.00000
      4      -2.6765      1.00000
      5      -0.2819      1.00000
      6       1.2192      1.00000
      7       2.0931      1.00000
      8       2.8594      1.00661
      9       3.7655     -0.00131
     10       5.4893     -0.00000
     11       5.7067     -0.00000
     12       7.7232     -0.00000
     13       8.2112     -0.00000
     14       8.6895     -0.00000
     15       9.9710      0.00000
     16      10.9713      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6498      1.00000
      2      -3.7330      1.00000
      3      -2.3525      1.00000
      4      -1.9163      1.00000
      5      -1.0850      1.00000
      6      -0.5159      1.00000
      7       0.5794      1.00000
      8       2.1899      1.00000
      9       2.6060      1.00001
     10       4.6559     -0.00000
     11       4.8817     -0.00000
     12       7.1655     -0.00000
     13       7.6262     -0.00000
     14       9.7948      0.00000
     15      10.0398      0.00000
     16      10.5157      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6498      1.00000
      2      -3.7330      1.00000
      3      -2.3525      1.00000
      4      -1.9163      1.00000
      5      -1.0850      1.00000
      6      -0.5159      1.00000
      7       0.5794      1.00000
      8       2.1900      1.00000
      9       2.6060      1.00001
     10       4.6559     -0.00000
     11       4.8817     -0.00000
     12       7.1655     -0.00000
     13       7.6268     -0.00000
     14       9.8783      0.00000
     15      10.2972      0.00000
     16      10.6820      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6498      1.00000
      2      -3.7330      1.00000
      3      -2.3525      1.00000
      4      -1.9163      1.00000
      5      -1.0850      1.00000
      6      -0.5159      1.00000
      7       0.5794      1.00000
      8       2.1899      1.00000
      9       2.6060      1.00001
     10       4.6559     -0.00000
     11       4.8817     -0.00000
     12       7.1655     -0.00000
     13       7.6262     -0.00000
     14       9.7928      0.00000
     15      10.0010      0.00000
     16      10.5115      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1200      1.00000
      2      -9.2140      1.00000
      3      -7.8336      1.00000
      4      -5.9289      1.00000
      5      -3.4864      1.00000
      6      -0.7534      1.00000
      7       2.4915      1.00000
      8       5.3262     -0.00000
      9       5.9817     -0.00000
     10       8.4940     -0.00000
     11       8.5562     -0.00000
     12      11.0149      0.00000
     13      11.0548      0.00000
     14      11.5455      0.00000
     15      11.7856      0.00000
     16      12.5932      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1200      1.00000
      2      -9.2140      1.00000
      3      -7.8336      1.00000
      4      -5.9289      1.00000
      5      -3.4864      1.00000
      6      -0.7534      1.00000
      7       2.4915      1.00000
      8       5.3262     -0.00000
      9       5.9817     -0.00000
     10       8.4940     -0.00000
     11       8.5562     -0.00000
     12      11.0117      0.00000
     13      11.0472      0.00000
     14      11.5597      0.00000
     15      11.6753      0.00000
     16      12.6001      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1200      1.00000
      2      -9.2140      1.00000
      3      -7.8336      1.00000
      4      -5.9289      1.00000
      5      -3.4864      1.00000
      6      -0.7534      1.00000
      7       2.4915      1.00000
      8       5.3262     -0.00000
      9       5.9817     -0.00000
     10       8.4940     -0.00000
     11       8.5562     -0.00000
     12      11.0131      0.00000
     13      11.0467      0.00000
     14      11.5520      0.00000
     15      11.7579      0.00000
     16      12.6056      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1283      1.00000
      2      -8.2200      1.00000
      3      -6.8345      1.00000
      4      -4.9243      1.00000
      5      -2.4688      1.00000
      6       0.2370      1.00000
      7       3.4204      0.02620
      8       6.0130     -0.00000
      9       6.7328     -0.00000
     10       7.3125     -0.00000
     11       7.8978     -0.00000
     12       8.9758      0.00000
     13       9.1596      0.00000
     14       9.5958      0.00000
     15       9.8184      0.00000
     16      10.4576      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1283      1.00000
      2      -8.2200      1.00000
      3      -6.8345      1.00000
      4      -4.9243      1.00000
      5      -2.4688      1.00000
      6       0.2370      1.00000
      7       3.4204      0.02619
      8       6.0130     -0.00000
      9       6.7328     -0.00000
     10       7.3125     -0.00000
     11       7.8978     -0.00000
     12       8.9780      0.00000
     13       9.1683      0.00000
     14       9.6006      0.00000
     15       9.8398      0.00000
     16      10.4700      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1283      1.00000
      2      -8.2200      1.00000
      3      -6.8345      1.00000
      4      -4.9243      1.00000
      5      -2.4688      1.00000
      6       0.2370      1.00000
      7       3.4204      0.02620
      8       6.0130     -0.00000
      9       6.7328     -0.00000
     10       7.3125     -0.00000
     11       7.8978     -0.00000
     12       8.9758      0.00000
     13       9.1603      0.00000
     14       9.5976      0.00000
     15       9.8202      0.00000
     16      10.3133      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1283      1.00000
      2      -8.2200      1.00000
      3      -6.8345      1.00000
      4      -4.9243      1.00000
      5      -2.4688      1.00000
      6       0.2370      1.00000
      7       3.4204      0.02620
      8       6.0130     -0.00000
      9       6.7328     -0.00000
     10       7.3125     -0.00000
     11       7.8978     -0.00000
     12       8.9757      0.00000
     13       9.1602      0.00000
     14       9.5959      0.00000
     15       9.8194      0.00000
     16      10.2770      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1283      1.00000
      2      -8.2200      1.00000
      3      -6.8345      1.00000
      4      -4.9243      1.00000
      5      -2.4688      1.00000
      6       0.2370      1.00000
      7       3.4204      0.02619
      8       6.0130     -0.00000
      9       6.7328     -0.00000
     10       7.3125     -0.00000
     11       7.8978     -0.00000
     12       8.9748      0.00000
     13       9.1576      0.00000
     14       9.5941      0.00000
     15       9.8234      0.00000
     16      10.2530      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1283      1.00000
      2      -8.2200      1.00000
      3      -6.8345      1.00000
      4      -4.9243      1.00000
      5      -2.4688      1.00000
      6       0.2370      1.00000
      7       3.4204      0.02619
      8       6.0130     -0.00000
      9       6.7328     -0.00000
     10       7.3125     -0.00000
     11       7.8978     -0.00000
     12       8.9749      0.00000
     13       9.1579      0.00000
     14       9.5949      0.00000
     15       9.8208      0.00000
     16      10.2681      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6386      1.00000
      2      -6.7264      1.00000
      3      -5.3341      1.00000
      4      -3.4220      1.00000
      5      -0.9730      1.00000
      6       1.6264      1.00000
      7       3.2087      0.74677
      8       4.2059     -0.00000
      9       5.1158     -0.00000
     10       5.6002     -0.00000
     11       7.1899     -0.00000
     12       7.5138     -0.00000
     13       8.0503     -0.00000
     14       8.5346     -0.00000
     15       9.0250      0.00000
     16       9.6814      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6386      1.00000
      2      -6.7264      1.00000
      3      -5.3341      1.00000
      4      -3.4220      1.00000
      5      -0.9730      1.00000
      6       1.6264      1.00000
      7       3.2087      0.74676
      8       4.2059     -0.00000
      9       5.1158     -0.00000
     10       5.6002     -0.00000
     11       7.1899     -0.00000
     12       7.5137     -0.00000
     13       8.0475     -0.00000
     14       8.5264     -0.00000
     15       9.0254      0.00000
     16       9.7683      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6386      1.00000
      2      -6.7264      1.00000
      3      -5.3341      1.00000
      4      -3.4220      1.00000
      5      -0.9730      1.00000
      6       1.6264      1.00000
      7       3.2087      0.74674
      8       4.2059     -0.00000
      9       5.1158     -0.00000
     10       5.6002     -0.00000
     11       7.1899     -0.00000
     12       7.5138     -0.00000
     13       8.0480     -0.00000
     14       8.5371     -0.00000
     15       9.0245      0.00000
     16       9.6406      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6386      1.00000
      2      -6.7264      1.00000
      3      -5.3341      1.00000
      4      -3.4220      1.00000
      5      -0.9730      1.00000
      6       1.6264      1.00000
      7       3.2087      0.74676
      8       4.2059     -0.00000
      9       5.1158     -0.00000
     10       5.6002     -0.00000
     11       7.1899     -0.00000
     12       7.5137     -0.00000
     13       8.0475     -0.00000
     14       8.5171     -0.00000
     15       9.0398      0.00000
     16      10.4297      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6386      1.00000
      2      -6.7264      1.00000
      3      -5.3341      1.00000
      4      -3.4220      1.00000
      5      -0.9730      1.00000
      6       1.6264      1.00000
      7       3.2087      0.74673
      8       4.2059     -0.00000
      9       5.1158     -0.00000
     10       5.6002     -0.00000
     11       7.1899     -0.00000
     12       7.5138     -0.00000
     13       8.0489     -0.00000
     14       8.5269     -0.00000
     15       9.0292      0.00000
     16       9.7885      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6386      1.00000
      2      -6.7264      1.00000
      3      -5.3341      1.00000
      4      -3.4220      1.00000
      5      -0.9730      1.00000
      6       1.6264      1.00000
      7       3.2087      0.74676
      8       4.2059     -0.00000
      9       5.1157     -0.00000
     10       5.6002     -0.00000
     11       7.1899     -0.00000
     12       7.5138     -0.00000
     13       8.0488     -0.00000
     14       8.5347     -0.00000
     15       9.0227      0.00000
     16       9.6729      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6466      1.00000
      2      -4.7303      1.00000
      3      -3.3363      1.00000
      4      -1.4612      1.00000
      5      -0.2217      1.00000
      6       0.4540      1.00000
      7       1.3262      1.00000
      8       2.4060      1.00000
      9       3.7932     -0.00069
     10       4.1239     -0.00000
     11       6.2533     -0.00000
     12       6.7040     -0.00000
     13       7.7266     -0.00000
     14       8.6087     -0.00000
     15       9.1598      0.00000
     16       9.6942      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6466      1.00000
      2      -4.7303      1.00000
      3      -3.3363      1.00000
      4      -1.4612      1.00000
      5      -0.2217      1.00000
      6       0.4540      1.00000
      7       1.3262      1.00000
      8       2.4061      1.00000
      9       3.7932     -0.00069
     10       4.1238     -0.00000
     11       6.2534     -0.00000
     12       6.7040     -0.00000
     13       7.7278     -0.00000
     14       8.4845     -0.00000
     15       8.9831      0.00000
     16       9.7229      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6466      1.00000
      2      -4.7303      1.00000
      3      -3.3363      1.00000
      4      -1.4612      1.00000
      5      -0.2217      1.00000
      6       0.4540      1.00000
      7       1.3262      1.00000
      8       2.4061      1.00000
      9       3.7932     -0.00069
     10       4.1239     -0.00000
     11       6.2534     -0.00000
     12       6.7040     -0.00000
     13       7.7266     -0.00000
     14       8.5270     -0.00000
     15       9.1019      0.00000
     16       9.5301      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6466      1.00000
      2      -4.7303      1.00000
      3      -3.3363      1.00000
      4      -1.4612      1.00000
      5      -0.2217      1.00000
      6       0.4540      1.00000
      7       1.3262      1.00000
      8       2.4060      1.00000
      9       3.7932     -0.00069
     10       4.1239     -0.00000
     11       6.2533     -0.00000
     12       6.7040     -0.00000
     13       7.7268     -0.00000
     14       8.4540     -0.00000
     15       9.3410      0.00000
     16       9.4947      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6466      1.00000
      2      -4.7303      1.00000
      3      -3.3363      1.00000
      4      -1.4612      1.00000
      5      -0.2217      1.00000
      6       0.4540      1.00000
      7       1.3262      1.00000
      8       2.4061      1.00000
      9       3.7932     -0.00069
     10       4.1239     -0.00000
     11       6.2534     -0.00000
     12       6.7040     -0.00000
     13       7.7470     -0.00000
     14       8.4632     -0.00000
     15       9.0689      0.00000
     16       9.6108      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6466      1.00000
      2      -4.7303      1.00000
      3      -3.3363      1.00000
      4      -1.4612      1.00000
      5      -0.2217      1.00000
      6       0.4540      1.00000
      7       1.3262      1.00000
      8       2.4061      1.00000
      9       3.7932     -0.00069
     10       4.1238     -0.00000
     11       6.2533     -0.00000
     12       6.7040     -0.00000
     13       7.7256     -0.00000
     14       8.4587     -0.00000
     15       8.9389      0.00000
     16       9.7060      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1680      1.00000
      2      -3.1386      1.00000
      3      -2.2561      1.00000
      4      -2.2352      1.00000
      5      -1.0981      1.00000
      6      -0.6962      1.00000
      7       0.8544      1.00000
      8       1.6131      1.00000
      9       3.5880     -0.02375
     10       3.7310     -0.00270
     11       5.8372     -0.00000
     12       6.2184     -0.00000
     13       7.3999     -0.00000
     14       8.1685     -0.00000
     15       9.0581      0.00000
     16       9.3006      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1681      1.00000
      2      -3.1386      1.00000
      3      -2.2561      1.00000
      4      -2.2352      1.00000
      5      -1.0981      1.00000
      6      -0.6962      1.00000
      7       0.8544      1.00000
      8       1.6131      1.00000
      9       3.5880     -0.02375
     10       3.7310     -0.00270
     11       5.8372     -0.00000
     12       6.2184     -0.00000
     13       7.4000     -0.00000
     14       8.1658     -0.00000
     15       8.9997      0.00000
     16       9.2871      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1680      1.00000
      2      -3.1386      1.00000
      3      -2.2561      1.00000
      4      -2.2352      1.00000
      5      -1.0981      1.00000
      6      -0.6962      1.00000
      7       0.8544      1.00000
      8       1.6131      1.00000
      9       3.5880     -0.02374
     10       3.7310     -0.00270
     11       5.8372     -0.00000
     12       6.2184     -0.00000
     13       7.4000     -0.00000
     14       8.1655     -0.00000
     15       8.9972      0.00000
     16       9.2803      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8869      1.00000
      2      -6.9757      1.00000
      3      -5.5843      1.00000
      4      -3.6719      1.00000
      5      -1.2162      1.00000
      6       1.4367      1.00000
      7       4.3248     -0.00000
      8       5.4880     -0.00000
      9       5.8708     -0.00000
     10       6.4796     -0.00000
     11       6.7715     -0.00000
     12       7.3089     -0.00000
     13       7.7854     -0.00000
     14       7.8948     -0.00000
     15       8.0193     -0.00000
     16       9.9876      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8869      1.00000
      2      -6.9757      1.00000
      3      -5.5843      1.00000
      4      -3.6719      1.00000
      5      -1.2162      1.00000
      6       1.4367      1.00000
      7       4.3248     -0.00000
      8       5.4880     -0.00000
      9       5.8708     -0.00000
     10       6.4796     -0.00000
     11       6.7715     -0.00000
     12       7.3089     -0.00000
     13       7.7823     -0.00000
     14       7.8946     -0.00000
     15       8.0170     -0.00000
     16       9.9766      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8869      1.00000
      2      -6.9757      1.00000
      3      -5.5843      1.00000
      4      -3.6719      1.00000
      5      -1.2162      1.00000
      6       1.4367      1.00000
      7       4.3248     -0.00000
      8       5.4880     -0.00000
      9       5.8708     -0.00000
     10       6.4796     -0.00000
     11       6.7715     -0.00000
     12       7.3089     -0.00000
     13       7.7827     -0.00000
     14       7.8941     -0.00000
     15       8.0166     -0.00000
     16       9.7091      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2298      1.00000
      3      -3.8338      1.00000
      4      -1.9353      1.00000
      5       0.4324      1.00000
      6       1.9453      1.00000
      7       2.7727      1.00122
      8       3.5142     -0.03545
      9       4.4292     -0.00000
     10       4.6335     -0.00000
     11       5.4837     -0.00000
     12       6.0817     -0.00000
     13       6.6372     -0.00000
     14       7.1635     -0.00000
     15       8.5383     -0.00000
     16       8.9488      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2298      1.00000
      3      -3.8338      1.00000
      4      -1.9353      1.00000
      5       0.4324      1.00000
      6       1.9453      1.00000
      7       2.7727      1.00122
      8       3.5142     -0.03545
      9       4.4292     -0.00000
     10       4.6335     -0.00000
     11       5.4837     -0.00000
     12       6.0817     -0.00000
     13       6.6324     -0.00000
     14       7.1658     -0.00000
     15       8.6812     -0.00000
     16       9.2497      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2298      1.00000
      3      -3.8338      1.00000
      4      -1.9353      1.00000
      5       0.4324      1.00000
      6       1.9453      1.00000
      7       2.7727      1.00122
      8       3.5142     -0.03545
      9       4.4292     -0.00000
     10       4.6335     -0.00000
     11       5.4837     -0.00000
     12       6.0817     -0.00000
     13       6.6351     -0.00000
     14       7.1648     -0.00000
     15       8.7044      0.00000
     16       9.2197      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2298      1.00000
      3      -3.8338      1.00000
      4      -1.9353      1.00000
      5       0.4324      1.00000
      6       1.9453      1.00000
      7       2.7727      1.00122
      8       3.5142     -0.03545
      9       4.4292     -0.00000
     10       4.6335     -0.00000
     11       5.4837     -0.00000
     12       6.0817     -0.00000
     13       6.6377     -0.00000
     14       7.1639     -0.00000
     15       8.6083     -0.00000
     16       8.8718      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2298      1.00000
      3      -3.8338      1.00000
      4      -1.9353      1.00000
      5       0.4324      1.00000
      6       1.9453      1.00000
      7       2.7727      1.00122
      8       3.5142     -0.03545
      9       4.4292     -0.00000
     10       4.6335     -0.00000
     11       5.4837     -0.00000
     12       6.0817     -0.00000
     13       6.6364     -0.00000
     14       7.1690     -0.00000
     15       8.5396     -0.00000
     16       9.0907      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2298      1.00000
      3      -3.8338      1.00000
      4      -1.9353      1.00000
      5       0.4324      1.00000
      6       1.9453      1.00000
      7       2.7727      1.00122
      8       3.5142     -0.03545
      9       4.4292     -0.00000
     10       4.6335     -0.00000
     11       5.4837     -0.00000
     12       6.0816     -0.00000
     13       6.6324     -0.00000
     14       7.1643     -0.00000
     15       8.8740      0.00000
     16       9.2914      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8973      1.00000
      2      -2.9855      1.00000
      3      -1.6106      1.00000
      4      -1.1652      1.00000
      5      -0.3521      1.00000
      6       0.2005      1.00000
      7       1.3055      1.00000
      8       2.8128      1.00280
      9       3.1951      0.79528
     10       4.1161     -0.00000
     11       4.8099     -0.00000
     12       5.6197     -0.00000
     13       5.8808     -0.00000
     14       6.7738     -0.00000
     15       7.9874     -0.00000
     16       8.3027     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8973      1.00000
      2      -2.9855      1.00000
      3      -1.6106      1.00000
      4      -1.1652      1.00000
      5      -0.3521      1.00000
      6       0.2004      1.00000
      7       1.3055      1.00000
      8       2.8129      1.00281
      9       3.1951      0.79545
     10       4.1161     -0.00000
     11       4.8099     -0.00000
     12       5.6197     -0.00000
     13       5.8806     -0.00000
     14       6.7746     -0.00000
     15       7.9376     -0.00000
     16       8.4185     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8973      1.00000
      2      -2.9855      1.00000
      3      -1.6106      1.00000
      4      -1.1652      1.00000
      5      -0.3521      1.00000
      6       0.2004      1.00000
      7       1.3055      1.00000
      8       2.8128      1.00281
      9       3.1951      0.79527
     10       4.1161     -0.00000
     11       4.8099     -0.00000
     12       5.6197     -0.00000
     13       5.8808     -0.00000
     14       6.7743     -0.00000
     15       7.9365     -0.00000
     16       8.3507     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8973      1.00000
      2      -2.9855      1.00000
      3      -1.6106      1.00000
      4      -1.1652      1.00000
      5      -0.3521      1.00000
      6       0.2005      1.00000
      7       1.3055      1.00000
      8       2.8128      1.00280
      9       3.1951      0.79526
     10       4.1161     -0.00000
     11       4.8099     -0.00000
     12       5.6197     -0.00000
     13       5.8808     -0.00000
     14       6.7744     -0.00000
     15       7.9373     -0.00000
     16       8.4388     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8973      1.00000
      2      -2.9855      1.00000
      3      -1.6106      1.00000
      4      -1.1652      1.00000
      5      -0.3521      1.00000
      6       0.2004      1.00000
      7       1.3055      1.00000
      8       2.8128      1.00280
      9       3.1951      0.79524
     10       4.1161     -0.00000
     11       4.8099     -0.00000
     12       5.6197     -0.00000
     13       5.8806     -0.00000
     14       6.7739     -0.00000
     15       7.9485     -0.00000
     16       8.3698     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8973      1.00000
      2      -2.9855      1.00000
      3      -1.6106      1.00000
      4      -1.1652      1.00000
      5      -0.3521      1.00000
      6       0.2004      1.00000
      7       1.3055      1.00000
      8       2.8129      1.00281
      9       3.1951      0.79548
     10       4.1161     -0.00000
     11       4.8099     -0.00000
     12       5.6197     -0.00000
     13       5.8805     -0.00000
     14       6.7738     -0.00000
     15       7.9783     -0.00000
     16       8.4208     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1454      1.00000
      2      -3.2334      1.00000
      3      -1.8469      1.00000
      4      -0.0312      1.00000
      5       1.2516      1.00000
      6       1.2578      1.00000
      7       1.7345      1.00000
      8       2.1622      1.00000
      9       2.9073      1.01375
     10       3.4233      0.02039
     11       4.1977     -0.00000
     12       5.3064     -0.00000
     13       5.3834     -0.00000
     14       6.0482     -0.00000
     15       7.8884     -0.00000
     16       8.2074     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1454      1.00000
      2      -3.2334      1.00000
      3      -1.8469      1.00000
      4      -0.0312      1.00000
      5       1.2516      1.00000
      6       1.2578      1.00000
      7       1.7345      1.00000
      8       2.1622      1.00000
      9       2.9073      1.01376
     10       3.4234      0.02034
     11       4.1977     -0.00000
     12       5.3064     -0.00000
     13       5.3834     -0.00000
     14       6.0482     -0.00000
     15       7.8557     -0.00000
     16       7.9623     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1454      1.00000
      2      -3.2334      1.00000
      3      -1.8469      1.00000
      4      -0.0312      1.00000
      5       1.2516      1.00000
      6       1.2578      1.00000
      7       1.7345      1.00000
      8       2.1622      1.00000
      9       2.9073      1.01375
     10       3.4233      0.02040
     11       4.1977     -0.00000
     12       5.3064     -0.00000
     13       5.3835     -0.00000
     14       6.0482     -0.00000
     15       7.8883     -0.00000
     16       8.0735     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6675      1.00000
      2      -1.6360      1.00000
      3      -0.7734      1.00000
      4      -0.7553      1.00000
      5       0.3504      1.00000
      6       0.7297      1.00000
      7       1.0464      1.00000
      8       1.7668      1.00000
      9       2.3379      1.00000
     10       2.5976      1.00001
     11       3.9178     -0.00002
     12       5.2120     -0.00000
     13       5.4213     -0.00000
     14       5.6273     -0.00000
     15       7.3193     -0.00000
     16       7.6952     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6675      1.00000
      2      -1.6360      1.00000
      3      -0.7734      1.00000
      4      -0.7553      1.00000
      5       0.3504      1.00000
      6       0.7297      1.00000
      7       1.0464      1.00000
      8       1.7668      1.00000
      9       2.3379      1.00000
     10       2.5977      1.00001
     11       3.9178     -0.00002
     12       5.2120     -0.00000
     13       5.4214     -0.00000
     14       5.6273     -0.00000
     15       7.3260     -0.00000
     16       7.6355     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6675      1.00000
      2      -1.6360      1.00000
      3      -0.7734      1.00000
      4      -0.7553      1.00000
      5       0.3504      1.00000
      6       0.7297      1.00000
      7       1.0464      1.00000
      8       1.7668      1.00000
      9       2.3379      1.00000
     10       2.5977      1.00001
     11       3.9178     -0.00002
     12       5.2122     -0.00000
     13       5.4214     -0.00000
     14       5.6273     -0.00000
     15       7.3079     -0.00000
     16       7.6469     -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
116.229 -62.077   0.000  -0.082  -0.000  -0.000  -0.022   0.000
-62.077  33.155  -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   1.648   0.000   0.000  -0.253  -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  -0.253  -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  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0012: real time      0.0012
    FORHF :  cpu time    193.3040: real time    194.0031
    FORNL :  cpu time      0.2613: real time      0.2631
    FORCOR:  cpu time      1.2594: real time      1.2624
    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
 -----------------------------------------------------------------------------------------------
   0.189E-04 0.235E-04 0.183E+03   0.465E-13 0.268E-13 -.182E+03   -.214E-04 -.270E-04 -.119E+01
   0.726E-05 -.109E-04 0.917E+02   0.428E-14 0.533E-14 -.918E+02   -.646E-05 0.192E-04 0.255E+00
   0.445E-05 0.166E-04 -.579E-01   -.139E-12 -.834E-13 0.577E-01   -.758E-05 -.193E-04 -.641E-03
   0.178E-04 -.380E-05 -.918E+02   0.136E-12 0.780E-13 0.919E+02   -.215E-04 0.165E-04 -.229E+00
   0.972E-05 0.151E-04 -.183E+03   -.430E-13 -.233E-13 0.182E+03   -.139E-04 -.176E-04 0.117E+01
 -----------------------------------------------------------------------------------------------
   0.616E-04 0.420E-04 -.698E-03   0.439E-14 0.346E-14 -.568E-13   -.708E-04 -.282E-04 -.264E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000006     -0.076555
      0.00000      0.00000      2.34215         0.000003      0.000006      0.143260
      1.42873      0.82488      4.66621        -0.000001     -0.000005     -0.000062
      2.85746      1.64976      6.99028         0.000000      0.000010     -0.132030
      0.00000      0.00000      9.33728        -0.000001     -0.000005      0.065387
 -----------------------------------------------------------------------------------
    total drift:                               -0.000012      0.000013     -0.003526


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88629137 eV

  energy  without entropy=      -13.88437901  energy(sigma->0) =      -13.88565392
 
 d Force = 0.3343519E-02[ 0.281E-02, 0.388E-02]  d Energy = 0.3420033E-02-0.765E-04
 d Force =-0.7751452E+00[-0.780E+00,-0.770E+00]  d Ewald  =-0.7751443E+00-0.860E-06


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


    POTLOK:  cpu time      1.2522: real time      1.2553


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.204E-02   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.5458
 eigenvalue spectrum of G is  3.5458


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


    WAVPRE:  cpu time      0.0040: real time      0.0449
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0543: real time      0.0545
    POTLOK:  cpu time      1.2551: real time      1.2581
    EDDIAG:  cpu time    250.9946: real time    251.9357
    CHARGE:  cpu time      0.1449: real time      0.1456
 writing wavefunctions
     LOOP+:  cpu time   3736.4782: real time   3750.7704


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


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      0.7991: real time      0.8008
    TRIAL :  cpu time    250.7514: real time    251.6841
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1457: real time      0.1464
    --------------------------------------------
      LOOP:  cpu time    252.1610: real time    253.0984

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2109475E-01  (-0.1279781E-01)
 number of electron      15.0000000 magnetization      -0.0000249
 augmentation part       -0.0014422 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.71846138
  -Hartree energ DENC   =      -709.93702317
  -exchange      EXHF   =        33.33343890
  -V(xc)+E(xc)   XCENC  =       -83.53215324
  PAW double counting   =    101276.72728287  -101175.77383548
  entropy T*S    EENTRO =         0.00093086
  eigenvalues    EBANDS =       -32.98381564
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.86519073 eV

  energy without entropy =      -13.86612159  energy(sigma->0) =      -13.86550102
  exchange ACFDT corr.  =        -0.00255604  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4575: real time      0.4589
    SETDIJ:  cpu time      0.7960: real time      0.7978
    TRIAL :  cpu time    250.4098: real time    251.3439
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1454: real time      0.1461
    --------------------------------------------
      LOOP:  cpu time    251.8115: real time    252.7494

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9910379E-02  (-0.1026351E-01)
 number of electron      15.0000000 magnetization      -0.0000261
 augmentation part       -0.0014051 magnetization      -0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.71846138
  -Hartree energ DENC   =      -708.64570726
  -exchange      EXHF   =        33.32676389
  -V(xc)+E(xc)   XCENC  =       -83.53482118
  PAW double counting   =    101241.14331817  -101140.18958507
  entropy T*S    EENTRO =         0.00091094
  eigenvalues    EBANDS =       -34.27584615
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.87510111 eV

  energy without entropy =      -13.87601205  energy(sigma->0) =      -13.87540476
  exchange ACFDT corr.  =        -0.00259799  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4580: real time      0.4594
    SETDIJ:  cpu time      0.7977: real time      0.7995
    TRIAL :  cpu time    251.3048: real time    252.2909
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1451: real time      0.1459
    --------------------------------------------
      LOOP:  cpu time    252.7082: real time    253.6984

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7444786E-02  (-0.4983676E-02)
 number of electron      15.0000000 magnetization      -0.0000277
 augmentation part       -0.0013892 magnetization      -0.0000022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.71846138
  -Hartree energ DENC   =      -707.85950950
  -exchange      EXHF   =        33.32186522
  -V(xc)+E(xc)   XCENC  =       -83.53695696
  PAW double counting   =    101210.95056870  -101109.99676860
  entropy T*S    EENTRO =         0.00101677
  eigenvalues    EBANDS =       -35.06250133
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88254590 eV

  energy without entropy =      -13.88356267  energy(sigma->0) =      -13.88288482
  exchange ACFDT corr.  =        -0.00260483  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4578: real time      0.4594
    SETDIJ:  cpu time      0.8011: real time      0.8027
    TRIAL :  cpu time    250.9636: real time    251.9164
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1451: real time      0.1458
    --------------------------------------------
      LOOP:  cpu time    252.3701: real time    253.3269

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3612882E-02  (-0.2471320E-02)
 number of electron      15.0000000 magnetization      -0.0000287
 augmentation part       -0.0013806 magnetization      -0.0000025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.71846138
  -Hartree energ DENC   =      -707.91940040
  -exchange      EXHF   =        33.32159104
  -V(xc)+E(xc)   XCENC  =       -83.53743698
  PAW double counting   =    101202.77634079  -101101.82266374
  entropy T*S    EENTRO =         0.00112033
  eigenvalues    EBANDS =       -35.00545189
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88615878 eV

  energy without entropy =      -13.88727911  energy(sigma->0) =      -13.88653223
  exchange ACFDT corr.  =        -0.00271530  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4579: real time      0.4593
    SETDIJ:  cpu time      0.7999: real time      0.8014
    TRIAL :  cpu time    250.9028: real time    251.8610
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1455: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time    252.3087: real time    253.2706

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1783659E-02  (-0.1458270E-02)
 number of electron      15.0000000 magnetization      -0.0000289
 augmentation part       -0.0013665 magnetization      -0.0000022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.71846138
  -Hartree energ DENC   =      -708.17654013
  -exchange      EXHF   =        33.32366884
  -V(xc)+E(xc)   XCENC  =       -83.53696595
  PAW double counting   =    101219.20104736  -101118.24759985
  entropy T*S    EENTRO =         0.00117032
  eigenvalues    EBANDS =       -34.75251867
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88794244 eV

  energy without entropy =      -13.88911276  energy(sigma->0) =      -13.88833255
  exchange ACFDT corr.  =        -0.00250184  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4581: real time      0.4595
    SETDIJ:  cpu time      0.7968: real time      0.7984
    TRIAL :  cpu time    250.6876: real time    251.6405
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1454: real time      0.1461
    --------------------------------------------
      LOOP:  cpu time    252.0905: real time    253.0472

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1065958E-02  (-0.7265028E-03)
 number of electron      15.0000000 magnetization      -0.0000286
 augmentation part       -0.0013453 magnetization      -0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.71846138
  -Hartree energ DENC   =      -708.25706065
  -exchange      EXHF   =        33.32575762
  -V(xc)+E(xc)   XCENC  =       -83.53633665
  PAW double counting   =    101254.85474871  -101153.90147496
  entropy T*S    EENTRO =         0.00119693
  eigenvalues    EBANDS =       -34.67565842
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88900840 eV

  energy without entropy =      -13.89020533  energy(sigma->0) =      -13.88940738
  exchange ACFDT corr.  =        -0.00245844  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      0.7958: real time      0.7974
    TRIAL :  cpu time    250.4964: real time    251.4493
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1450: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time    251.8976: real time    252.8542

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5294540E-03  (-0.3770404E-03)
 number of electron      15.0000000 magnetization      -0.0000281
 augmentation part       -0.0013208 magnetization      -0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.71846138
  -Hartree energ DENC   =      -708.26770593
  -exchange      EXHF   =        33.32726541
  -V(xc)+E(xc)   XCENC  =       -83.53580208
  PAW double counting   =    101302.86585450  -101201.91269395
  entropy T*S    EENTRO =         0.00123264
  eigenvalues    EBANDS =       -34.66749837
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88953785 eV

  energy without entropy =      -13.89077050  energy(sigma->0) =      -13.88994873
  exchange ACFDT corr.  =        -0.00242697  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4574: real time      0.4587
    SETDIJ:  cpu time      0.7982: real time      0.7998
    TRIAL :  cpu time    250.6164: real time    251.5712
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1455: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time    252.0202: real time    252.9786

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2860821E-03  (-0.2551713E-03)
 number of electron      15.0000000 magnetization      -0.0000273
 augmentation part       -0.0012945 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.71846138
  -Hartree energ DENC   =      -708.34543428
  -exchange      EXHF   =        33.32828526
  -V(xc)+E(xc)   XCENC  =       -83.53541164
  PAW double counting   =    101354.11767338  -101253.16452203
  entropy T*S    EENTRO =         0.00127137
  eigenvalues    EBANDS =       -34.59149291
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88982393 eV

  energy without entropy =      -13.89109531  energy(sigma->0) =      -13.89024773
  exchange ACFDT corr.  =        -0.00240086  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4569: real time      0.4583
    SETDIJ:  cpu time      0.7987: real time      0.8004
    TRIAL :  cpu time    250.3102: real time    251.2690
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1452: real time      0.1458
    --------------------------------------------
      LOOP:  cpu time    251.7137: real time    252.6761

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1993243E-03  (-0.1544364E-03)
 number of electron      15.0000000 magnetization      -0.0000263
 augmentation part       -0.0012672 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.71846138
  -Hartree energ DENC   =      -708.43200356
  -exchange      EXHF   =        33.32867605
  -V(xc)+E(xc)   XCENC  =       -83.53524737
  PAW double counting   =    101403.74095434  -101302.78776241
  entropy T*S    EENTRO =         0.00129575
  eigenvalues    EBANDS =       -34.50575732
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89002326 eV

  energy without entropy =      -13.89131901  energy(sigma->0) =      -13.89045517
  exchange ACFDT corr.  =        -0.00238078  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4583: real time      0.4597
    SETDIJ:  cpu time      0.7993: real time      0.8009
    TRIAL :  cpu time    250.6336: real time    251.5851
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1448: real time      0.1454
    --------------------------------------------
      LOOP:  cpu time    252.0387: real time    252.9938

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1228240E-03  (-0.8736950E-04)
 number of electron      15.0000000 magnetization      -0.0000251
 augmentation part       -0.0012410 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.71846138
  -Hartree energ DENC   =      -708.43298330
  -exchange      EXHF   =        33.32843799
  -V(xc)+E(xc)   XCENC  =       -83.53531432
  PAW double counting   =    101450.40398858  -101349.45072643
  entropy T*S    EENTRO =         0.00130792
  eigenvalues    EBANDS =       -34.50468998
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89014608 eV

  energy without entropy =      -13.89145400  energy(sigma->0) =      -13.89058206
  exchange ACFDT corr.  =        -0.00236833  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4576: real time      0.4590
    SETDIJ:  cpu time      0.7994: real time      0.8010
    TRIAL :  cpu time    250.7940: real time    251.7530
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1452: real time      0.1459
    --------------------------------------------
      LOOP:  cpu time    252.1989: real time    253.1617

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6673616E-04  (-0.4441151E-04)
 number of electron      15.0000000 magnetization      -0.0000237
 augmentation part       -0.0012183 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.71846138
  -Hartree energ DENC   =      -708.37209055
  -exchange      EXHF   =        33.32797394
  -V(xc)+E(xc)   XCENC  =       -83.53547137
  PAW double counting   =    101493.68734842  -101392.73402534
  entropy T*S    EENTRO =         0.00131996
  eigenvalues    EBANDS =       -34.56510147
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89021282 eV

  energy without entropy =      -13.89153278  energy(sigma->0) =      -13.89065280
  exchange ACFDT corr.  =        -0.00236033  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4566: real time      0.4580
    SETDIJ:  cpu time      0.7976: real time      0.7992
    TRIAL :  cpu time    250.5523: real time    251.5064
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1452: real time      0.1459
    --------------------------------------------
      LOOP:  cpu time    251.9543: real time    252.9121

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3348943E-04  (-0.2252887E-04)
 number of electron      15.0000000 magnetization      -0.0000223
 augmentation part       -0.0012002 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.71846138
  -Hartree energ DENC   =      -708.33173982
  -exchange      EXHF   =        33.32771532
  -V(xc)+E(xc)   XCENC  =       -83.53556864
  PAW double counting   =    101532.78023955  -101431.82692156
  entropy T*S    EENTRO =         0.00133562
  eigenvalues    EBANDS =       -34.60513674
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89024631 eV

  energy without entropy =      -13.89158193  energy(sigma->0) =      -13.89069151
  exchange ACFDT corr.  =        -0.00235261  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4586: real time      0.4600
    SETDIJ:  cpu time      0.7963: real time      0.7979
    TRIAL :  cpu time    250.4689: real time    251.4300
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1455: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time    251.8719: real time    252.8367

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1758348E-04  (-0.1160440E-04)
 number of electron      15.0000000 magnetization      -0.0000209
 augmentation part       -0.0011866 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.71846138
  -Hartree energ DENC   =      -708.33805725
  -exchange      EXHF   =        33.32773703
  -V(xc)+E(xc)   XCENC  =       -83.53557750
  PAW double counting   =    101567.11629202  -101466.16301160
  entropy T*S    EENTRO =         0.00135054
  eigenvalues    EBANDS =       -34.59882784
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89026389 eV

  energy without entropy =      -13.89161443  energy(sigma->0) =      -13.89071407
  exchange ACFDT corr.  =        -0.00234426  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4580: real time      0.4595
    SETDIJ:  cpu time      0.7970: real time      0.7986
    TRIAL :  cpu time    250.2887: real time    251.2496
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    249.8925: real time    250.8511
    CHARGE:  cpu time      0.1448: real time      0.1456
    --------------------------------------------
      LOOP:  cpu time    501.5837: real time    503.5070

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8697876E-05  (-0.5781169E-05)
 number of electron      15.0000000 magnetization      -0.0000196
 augmentation part       -0.0011760 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.71846138
  -Hartree energ DENC   =      -708.35942857
  -exchange      EXHF   =        33.32796635
  -V(xc)+E(xc)   XCENC  =       -83.53554965
  PAW double counting   =    101595.86412343  -101494.91082998
  entropy T*S    EENTRO =         0.00136094
  eigenvalues    EBANDS =       -34.57765550
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89027259 eV

  energy without entropy =      -13.89163353  energy(sigma->0) =      -13.89072624
  exchange ACFDT corr.  =        -0.00233663  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0113


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8111       2 -69.6984       3 -69.7483       4 -69.6994       5 -69.8159
 
 
 
 E-fermi :   3.2555     XC(G=0):  -5.1132     alpha+bet : -8.9779

 Fermi energy:         3.2554968776

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8840      1.00000
      2      -9.9015      1.00000
      3      -8.5494      1.00000
      4      -6.7192      1.00000
      5      -4.2457      1.00000
      6      -1.5052      1.00000
      7       1.7708      1.00000
      8       4.6583     -0.00000
      9       5.3532     -0.00000
     10       7.9076     -0.00000
     11       7.9998     -0.00000
     12      11.8832      0.00000
     13      12.2044      0.00000
     14      16.0668      0.00000
     15      16.2981      0.00000
     16      16.6317      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6364      1.00000
      2      -9.6531      1.00000
      3      -8.2997      1.00000
      4      -6.4679      1.00000
      5      -3.9891      1.00000
      6      -1.2544      1.00000
      7       2.0250      1.00000
      8       4.8765     -0.00000
      9       5.5609     -0.00000
     10       8.1071     -0.00000
     11       8.1955     -0.00000
     12      12.0224      0.00000
     13      12.3015      0.00000
     14      12.8313      0.00000
     15      13.6347      0.00000
     16      14.1885      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6364      1.00000
      2      -9.6531      1.00000
      3      -8.2997      1.00000
      4      -6.4679      1.00000
      5      -3.9891      1.00000
      6      -1.2544      1.00000
      7       2.0250      1.00000
      8       4.8765     -0.00000
      9       5.5609     -0.00000
     10       8.1071     -0.00000
     11       8.1955     -0.00000
     12      12.0222      0.00000
     13      12.3013      0.00000
     14      12.8313      0.00000
     15      13.6389      0.00000
     16      14.3077      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6364      1.00000
      2      -9.6531      1.00000
      3      -8.2997      1.00000
      4      -6.4679      1.00000
      5      -3.9891      1.00000
      6      -1.2544      1.00000
      7       2.0250      1.00000
      8       4.8765     -0.00000
      9       5.5609     -0.00000
     10       8.1071     -0.00000
     11       8.1955     -0.00000
     12      12.0223      0.00000
     13      12.3012      0.00000
     14      12.8313      0.00000
     15      13.6361      0.00000
     16      14.5181      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8932      1.00000
      2      -8.9078      1.00000
      3      -7.5506      1.00000
      4      -5.7144      1.00000
      5      -3.2220      1.00000
      6      -0.5058      1.00000
      7       2.7602      1.00124
      8       5.5024     -0.00000
      9       6.1747     -0.00000
     10       8.3857     -0.00000
     11       8.7425      0.00000
     12       9.2825      0.00000
     13       9.7593      0.00000
     14      10.8316      0.00000
     15      12.3441      0.00000
     16      12.6457      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8932      1.00000
      2      -8.9078      1.00000
      3      -7.5506      1.00000
      4      -5.7144      1.00000
      5      -3.2220      1.00000
      6      -0.5058      1.00000
      7       2.7602      1.00124
      8       5.5024     -0.00000
      9       6.1747     -0.00000
     10       8.3857     -0.00000
     11       8.7425      0.00000
     12       9.2824      0.00000
     13       9.7595      0.00000
     14      10.8317      0.00000
     15      12.6061      0.00000
     16      12.8387      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8932      1.00000
      2      -8.9078      1.00000
      3      -7.5506      1.00000
      4      -5.7144      1.00000
      5      -3.2220      1.00000
      6      -0.5058      1.00000
      7       2.7602      1.00124
      8       5.5024     -0.00000
      9       6.1747     -0.00000
     10       8.3857     -0.00000
     11       8.7425      0.00000
     12       9.2825      0.00000
     13       9.7591      0.00000
     14      10.8316      0.00000
     15      12.3067      0.00000
     16      12.6286      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6538      1.00000
      2      -7.6642      1.00000
      3      -6.3008      1.00000
      4      -4.4600      1.00000
      5      -1.9562      1.00000
      6       0.7165      1.00000
      7       3.7617     -0.00104
      8       5.0259     -0.00000
      9       6.0060     -0.00000
     10       6.7048     -0.00000
     11       7.1852     -0.00000
     12       7.3416     -0.00000
     13       8.7955      0.00000
     14       9.7201      0.00000
     15       9.9635      0.00000
     16      11.3814      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6538      1.00000
      2      -7.6642      1.00000
      3      -6.3008      1.00000
      4      -4.4601      1.00000
      5      -1.9562      1.00000
      6       0.7165      1.00000
      7       3.7617     -0.00104
      8       5.0259     -0.00000
      9       6.0060     -0.00000
     10       6.7048     -0.00000
     11       7.1852     -0.00000
     12       7.3416     -0.00000
     13       8.7955      0.00000
     14       9.7187      0.00000
     15       9.9624      0.00000
     16      10.8754      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6538      1.00000
      2      -7.6642      1.00000
      3      -6.3008      1.00000
      4      -4.4601      1.00000
      5      -1.9562      1.00000
      6       0.7165      1.00000
      7       3.7617     -0.00104
      8       5.0259     -0.00000
      9       6.0060     -0.00000
     10       6.7048     -0.00000
     11       7.1852     -0.00000
     12       7.3416     -0.00000
     13       8.7955      0.00000
     14       9.7188      0.00000
     15       9.9623      0.00000
     16      10.8772      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9153      1.00000
      2      -5.9192      1.00000
      3      -4.5492      1.00000
      4      -2.7144      1.00000
      5      -0.2741      1.00000
      6       1.1994      1.00000
      7       2.1213      1.00000
      8       2.8827      1.01206
      9       3.7980     -0.00043
     10       5.4612     -0.00000
     11       5.7212     -0.00000
     12       7.7268     -0.00000
     13       8.1911     -0.00000
     14       8.6791     -0.00000
     15       9.9826      0.00000
     16      11.1476      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9153      1.00000
      2      -5.9192      1.00000
      3      -4.5492      1.00000
      4      -2.7144      1.00000
      5      -0.2741      1.00000
      6       1.1994      1.00000
      7       2.1213      1.00000
      8       2.8827      1.01206
      9       3.7980     -0.00043
     10       5.4612     -0.00000
     11       5.7212     -0.00000
     12       7.7268     -0.00000
     13       8.1912     -0.00000
     14       8.6791     -0.00000
     15      10.1123      0.00000
     16      11.0079      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9153      1.00000
      2      -5.9192      1.00000
      3      -4.5492      1.00000
      4      -2.7144      1.00000
      5      -0.2741      1.00000
      6       1.1994      1.00000
      7       2.1213      1.00000
      8       2.8827      1.01205
      9       3.7980     -0.00043
     10       5.4612     -0.00000
     11       5.7211     -0.00000
     12       7.7268     -0.00000
     13       8.1910     -0.00000
     14       8.6791     -0.00000
     15       9.9671      0.00000
     16      10.9318      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6738      1.00000
      2      -3.6730      1.00000
      3      -2.3167      1.00000
      4      -1.9418      1.00000
      5      -1.0398      1.00000
      6      -0.5261      1.00000
      7       0.5979      1.00000
      8       2.1824      1.00000
      9       2.5844      1.00001
     10       4.6669     -0.00000
     11       4.8741     -0.00000
     12       7.1620     -0.00000
     13       7.6503     -0.00000
     14       9.7898      0.00000
     15      10.0027      0.00000
     16      10.5011      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6738      1.00000
      2      -3.6730      1.00000
      3      -2.3167      1.00000
      4      -1.9418      1.00000
      5      -1.0398      1.00000
      6      -0.5261      1.00000
      7       0.5979      1.00000
      8       2.1824      1.00000
      9       2.5844      1.00001
     10       4.6669     -0.00000
     11       4.8741     -0.00000
     12       7.1620     -0.00000
     13       7.6503     -0.00000
     14       9.7840      0.00000
     15      10.0013      0.00000
     16      10.5048      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6738      1.00000
      2      -3.6730      1.00000
      3      -2.3167      1.00000
      4      -1.9418      1.00000
      5      -1.0398      1.00000
      6      -0.5261      1.00000
      7       0.5979      1.00000
      8       2.1824      1.00000
      9       2.5844      1.00001
     10       4.6669     -0.00000
     11       4.8741     -0.00000
     12       7.1620     -0.00000
     13       7.6503     -0.00000
     14       9.7859      0.00000
     15       9.9912      0.00000
     16      10.5043      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1410      1.00000
      2      -9.1563      1.00000
      3      -7.8004      1.00000
      4      -5.9655      1.00000
      5      -3.4772      1.00000
      6      -0.7545      1.00000
      7       2.5206      1.00000
      8       5.3023     -0.00000
      9       5.9729     -0.00000
     10       8.4865     -0.00000
     11       8.5498     -0.00000
     12      10.9840      0.00000
     13      11.0234      0.00000
     14      11.5781      0.00000
     15      11.7360      0.00000
     16      12.6413      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1410      1.00000
      2      -9.1563      1.00000
      3      -7.8004      1.00000
      4      -5.9655      1.00000
      5      -3.4772      1.00000
      6      -0.7545      1.00000
      7       2.5206      1.00000
      8       5.3023     -0.00000
      9       5.9729     -0.00000
     10       8.4865     -0.00000
     11       8.5498     -0.00000
     12      10.9797      0.00000
     13      11.0267      0.00000
     14      11.5719      0.00000
     15      11.8123      0.00000
     16      12.6142      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1410      1.00000
      2      -9.1563      1.00000
      3      -7.8004      1.00000
      4      -5.9655      1.00000
      5      -3.4772      1.00000
      6      -0.7545      1.00000
      7       2.5206      1.00000
      8       5.3023     -0.00000
      9       5.9729     -0.00000
     10       8.4865     -0.00000
     11       8.5498     -0.00000
     12      10.9790      0.00000
     13      11.0267      0.00000
     14      11.5754      0.00000
     15      11.7740      0.00000
     16      12.6198      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1497      1.00000
      2      -8.1619      1.00000
      3      -6.8010      1.00000
      4      -4.9616      1.00000
      5      -2.4602      1.00000
      6       0.2349      1.00000
      7       3.4459     -0.01834
      8       5.9963     -0.00000
      9       6.7196     -0.00000
     10       7.2873     -0.00000
     11       7.9552     -0.00000
     12       8.9628      0.00000
     13       9.1846      0.00000
     14       9.5888      0.00000
     15       9.8171      0.00000
     16      10.2846      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1497      1.00000
      2      -8.1619      1.00000
      3      -6.8010      1.00000
      4      -4.9616      1.00000
      5      -2.4602      1.00000
      6       0.2349      1.00000
      7       3.4459     -0.01834
      8       5.9963     -0.00000
      9       6.7196     -0.00000
     10       7.2873     -0.00000
     11       7.9552     -0.00000
     12       8.9632      0.00000
     13       9.1846      0.00000
     14       9.5922      0.00000
     15       9.8145      0.00000
     16      10.2917      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1497      1.00000
      2      -8.1619      1.00000
      3      -6.8010      1.00000
      4      -4.9616      1.00000
      5      -2.4602      1.00000
      6       0.2349      1.00000
      7       3.4459     -0.01834
      8       5.9963     -0.00000
      9       6.7196     -0.00000
     10       7.2873     -0.00000
     11       7.9551     -0.00000
     12       8.9627      0.00000
     13       9.1845      0.00000
     14       9.5893      0.00000
     15       9.8181      0.00000
     16      10.3000      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1497      1.00000
      2      -8.1619      1.00000
      3      -6.8010      1.00000
      4      -4.9616      1.00000
      5      -2.4602      1.00000
      6       0.2349      1.00000
      7       3.4459     -0.01834
      8       5.9963     -0.00000
      9       6.7196     -0.00000
     10       7.2873     -0.00000
     11       7.9551     -0.00000
     12       8.9629      0.00000
     13       9.1845      0.00000
     14       9.5900      0.00000
     15       9.8155      0.00000
     16      10.2833      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1497      1.00000
      2      -8.1619      1.00000
      3      -6.8010      1.00000
      4      -4.9616      1.00000
      5      -2.4602      1.00000
      6       0.2349      1.00000
      7       3.4459     -0.01834
      8       5.9963     -0.00000
      9       6.7196     -0.00000
     10       7.2873     -0.00000
     11       7.9551     -0.00000
     12       8.9642      0.00000
     13       9.1848      0.00000
     14       9.5906      0.00000
     15       9.8148      0.00000
     16      10.3199      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1497      1.00000
      2      -8.1619      1.00000
      3      -6.8010      1.00000
      4      -4.9616      1.00000
      5      -2.4602      1.00000
      6       0.2349      1.00000
      7       3.4459     -0.01834
      8       5.9963     -0.00000
      9       6.7196     -0.00000
     10       7.2873     -0.00000
     11       7.9551     -0.00000
     12       8.9630      0.00000
     13       9.1845      0.00000
     14       9.5891      0.00000
     15       9.8158      0.00000
     16      10.2852      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6607      1.00000
      2      -6.6677      1.00000
      3      -5.3000      1.00000
      4      -3.4599      1.00000
      5      -0.9649      1.00000
      6       1.6239      1.00000
      7       3.1856      0.77947
      8       4.2572     -0.00000
      9       5.1504     -0.00000
     10       5.6290     -0.00000
     11       7.1518     -0.00000
     12       7.4980     -0.00000
     13       8.0370     -0.00000
     14       8.5007     -0.00000
     15       9.0568      0.00000
     16       9.6660      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6607      1.00000
      2      -6.6677      1.00000
      3      -5.3000      1.00000
      4      -3.4599      1.00000
      5      -0.9649      1.00000
      6       1.6239      1.00000
      7       3.1855      0.77952
      8       4.2572     -0.00000
      9       5.1504     -0.00000
     10       5.6290     -0.00000
     11       7.1518     -0.00000
     12       7.4980     -0.00000
     13       8.0362     -0.00000
     14       8.4980     -0.00000
     15       9.0569      0.00000
     16       9.6578      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6607      1.00000
      2      -6.6677      1.00000
      3      -5.3000      1.00000
      4      -3.4599      1.00000
      5      -0.9649      1.00000
      6       1.6239      1.00000
      7       3.1856      0.77947
      8       4.2572     -0.00000
      9       5.1504     -0.00000
     10       5.6290     -0.00000
     11       7.1518     -0.00000
     12       7.4980     -0.00000
     13       8.0361     -0.00000
     14       8.4999     -0.00000
     15       9.0603      0.00000
     16       9.6597      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6607      1.00000
      2      -6.6677      1.00000
      3      -5.3000      1.00000
      4      -3.4599      1.00000
      5      -0.9649      1.00000
      6       1.6239      1.00000
      7       3.1856      0.77947
      8       4.2572     -0.00000
      9       5.1504     -0.00000
     10       5.6290     -0.00000
     11       7.1518     -0.00000
     12       7.4980     -0.00000
     13       8.0363     -0.00000
     14       8.4993     -0.00000
     15       9.0589      0.00000
     16       9.6602      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6607      1.00000
      2      -6.6677      1.00000
      3      -5.3000      1.00000
      4      -3.4599      1.00000
      5      -0.9649      1.00000
      6       1.6239      1.00000
      7       3.1856      0.77945
      8       4.2572     -0.00000
      9       5.1504     -0.00000
     10       5.6290     -0.00000
     11       7.1518     -0.00000
     12       7.4980     -0.00000
     13       8.0361     -0.00000
     14       8.4985     -0.00000
     15       9.0560      0.00000
     16       9.6993      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6607      1.00000
      2      -6.6677      1.00000
      3      -5.3000      1.00000
      4      -3.4599      1.00000
      5      -0.9649      1.00000
      6       1.6239      1.00000
      7       3.1855      0.77954
      8       4.2572     -0.00000
      9       5.1504     -0.00000
     10       5.6290     -0.00000
     11       7.1518     -0.00000
     12       7.4980     -0.00000
     13       8.0359     -0.00000
     14       8.4977     -0.00000
     15       9.0588      0.00000
     16       9.9053      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6699      1.00000
      2      -4.6707      1.00000
      3      -3.3010      1.00000
      4      -1.4973      1.00000
      5      -0.2505      1.00000
      6       0.5005      1.00000
      7       1.3502      1.00000
      8       2.4368      1.00000
      9       3.7922     -0.00049
     10       4.0868     -0.00000
     11       6.2541     -0.00000
     12       6.7234     -0.00000
     13       7.7207     -0.00000
     14       8.5162     -0.00000
     15       9.0839      0.00000
     16       9.6959      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6699      1.00000
      2      -4.6707      1.00000
      3      -3.3010      1.00000
      4      -1.4973      1.00000
      5      -0.2505      1.00000
      6       0.5005      1.00000
      7       1.3502      1.00000
      8       2.4368      1.00000
      9       3.7922     -0.00049
     10       4.0868     -0.00000
     11       6.2541     -0.00000
     12       6.7234     -0.00000
     13       7.7203     -0.00000
     14       8.4775     -0.00000
     15       9.2390      0.00000
     16       9.7238      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6699      1.00000
      2      -4.6707      1.00000
      3      -3.3010      1.00000
      4      -1.4973      1.00000
      5      -0.2505      1.00000
      6       0.5005      1.00000
      7       1.3502      1.00000
      8       2.4368      1.00000
      9       3.7922     -0.00049
     10       4.0868     -0.00000
     11       6.2541     -0.00000
     12       6.7234     -0.00000
     13       7.7323     -0.00000
     14       8.4676     -0.00000
     15       8.9649      0.00000
     16       9.4959      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6699      1.00000
      2      -4.6707      1.00000
      3      -3.3010      1.00000
      4      -1.4973      1.00000
      5      -0.2505      1.00000
      6       0.5005      1.00000
      7       1.3502      1.00000
      8       2.4368      1.00000
      9       3.7922     -0.00049
     10       4.0868     -0.00000
     11       6.2541     -0.00000
     12       6.7235     -0.00000
     13       7.7244     -0.00000
     14       8.5135     -0.00000
     15       8.9616      0.00000
     16       9.6373      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6699      1.00000
      2      -4.6707      1.00000
      3      -3.3010      1.00000
      4      -1.4973      1.00000
      5      -0.2505      1.00000
      6       0.5005      1.00000
      7       1.3502      1.00000
      8       2.4368      1.00000
      9       3.7921     -0.00049
     10       4.0868     -0.00000
     11       6.2541     -0.00000
     12       6.7234     -0.00000
     13       7.7203     -0.00000
     14       8.5934     -0.00000
     15       9.3157      0.00000
     16       9.6426      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6699      1.00000
      2      -4.6707      1.00000
      3      -3.3010      1.00000
      4      -1.4973      1.00000
      5      -0.2505      1.00000
      6       0.5005      1.00000
      7       1.3502      1.00000
      8       2.4368      1.00000
      9       3.7922     -0.00049
     10       4.0868     -0.00000
     11       6.2541     -0.00000
     12       6.7234     -0.00000
     13       7.7225     -0.00000
     14       8.4674     -0.00000
     15       8.9698      0.00000
     16       9.4329      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1898      1.00000
      2      -3.1664      1.00000
      3      -2.1889      1.00000
      4      -2.1828      1.00000
      5      -1.0574      1.00000
      6      -0.6684      1.00000
      7       0.8168      1.00000
      8       1.5761      1.00000
      9       3.5911     -0.01957
     10       3.7447     -0.00150
     11       5.8280     -0.00000
     12       6.2202     -0.00000
     13       7.3811     -0.00000
     14       8.2028     -0.00000
     15       9.0543      0.00000
     16       9.3892      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1898      1.00000
      2      -3.1665      1.00000
      3      -2.1889      1.00000
      4      -2.1828      1.00000
      5      -1.0574      1.00000
      6      -0.6684      1.00000
      7       0.8168      1.00000
      8       1.5761      1.00000
      9       3.5911     -0.01957
     10       3.7447     -0.00150
     11       5.8280     -0.00000
     12       6.2202     -0.00000
     13       7.3812     -0.00000
     14       8.2024     -0.00000
     15       9.0397      0.00000
     16       9.3061      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1898      1.00000
      2      -3.1664      1.00000
      3      -2.1889      1.00000
      4      -2.1828      1.00000
      5      -1.0574      1.00000
      6      -0.6684      1.00000
      7       0.8168      1.00000
      8       1.5761      1.00000
      9       3.5911     -0.01957
     10       3.7447     -0.00150
     11       5.8280     -0.00000
     12       6.2202     -0.00000
     13       7.3811     -0.00000
     14       8.2021     -0.00000
     15       9.0407      0.00000
     16       9.3179      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9089      1.00000
      2      -6.9171      1.00000
      3      -5.5503      1.00000
      4      -3.7098      1.00000
      5      -1.2082      1.00000
      6       1.4339      1.00000
      7       4.3351     -0.00000
      8       5.4682     -0.00000
      9       5.8707     -0.00000
     10       6.5239     -0.00000
     11       6.8389     -0.00000
     12       7.3036     -0.00000
     13       7.7896     -0.00000
     14       7.8876     -0.00000
     15       8.0367     -0.00000
     16       9.4771      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9089      1.00000
      2      -6.9171      1.00000
      3      -5.5503      1.00000
      4      -3.7098      1.00000
      5      -1.2082      1.00000
      6       1.4339      1.00000
      7       4.3351     -0.00000
      8       5.4682     -0.00000
      9       5.8707     -0.00000
     10       6.5240     -0.00000
     11       6.8389     -0.00000
     12       7.3036     -0.00000
     13       7.7898     -0.00000
     14       7.8873     -0.00000
     15       8.0367     -0.00000
     16       9.7015      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9089      1.00000
      2      -6.9171      1.00000
      3      -5.5503      1.00000
      4      -3.7098      1.00000
      5      -1.2082      1.00000
      6       1.4339      1.00000
      7       4.3351     -0.00000
      8       5.4682     -0.00000
      9       5.8707     -0.00000
     10       6.5240     -0.00000
     11       6.8389     -0.00000
     12       7.3036     -0.00000
     13       7.7898     -0.00000
     14       7.8879     -0.00000
     15       8.0368     -0.00000
     16       9.5105      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1671      1.00000
      2      -5.1703      1.00000
      3      -3.7988      1.00000
      4      -1.9731      1.00000
      5       0.4402      1.00000
      6       1.9267      1.00000
      7       2.7977      1.00281
      8       3.5397     -0.03101
      9       4.4586     -0.00000
     10       4.6181     -0.00000
     11       5.5230     -0.00000
     12       6.0688     -0.00000
     13       6.6656     -0.00000
     14       7.1866     -0.00000
     15       8.6466     -0.00000
     16       9.0485      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1671      1.00000
      2      -5.1703      1.00000
      3      -3.7988      1.00000
      4      -1.9731      1.00000
      5       0.4402      1.00000
      6       1.9267      1.00000
      7       2.7977      1.00281
      8       3.5397     -0.03101
      9       4.4586     -0.00000
     10       4.6181     -0.00000
     11       5.5230     -0.00000
     12       6.0688     -0.00000
     13       6.6659     -0.00000
     14       7.1779     -0.00000
     15       8.5517     -0.00000
     16       8.9137      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1671      1.00000
      2      -5.1703      1.00000
      3      -3.7988      1.00000
      4      -1.9731      1.00000
      5       0.4402      1.00000
      6       1.9267      1.00000
      7       2.7977      1.00281
      8       3.5397     -0.03101
      9       4.4586     -0.00000
     10       4.6181     -0.00000
     11       5.5230     -0.00000
     12       6.0688     -0.00000
     13       6.6656     -0.00000
     14       7.1779     -0.00000
     15       8.4943     -0.00000
     16       8.8225      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1671      1.00000
      2      -5.1703      1.00000
      3      -3.7988      1.00000
      4      -1.9731      1.00000
      5       0.4402      1.00000
      6       1.9267      1.00000
      7       2.7977      1.00281
      8       3.5397     -0.03100
      9       4.4586     -0.00000
     10       4.6181     -0.00000
     11       5.5230     -0.00000
     12       6.0688     -0.00000
     13       6.6654     -0.00000
     14       7.1811     -0.00000
     15       8.5342     -0.00000
     16       8.8841      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1671      1.00000
      2      -5.1703      1.00000
      3      -3.7988      1.00000
      4      -1.9731      1.00000
      5       0.4402      1.00000
      6       1.9267      1.00000
      7       2.7977      1.00281
      8       3.5397     -0.03101
      9       4.4586     -0.00000
     10       4.6181     -0.00000
     11       5.5230     -0.00000
     12       6.0688     -0.00000
     13       6.6656     -0.00000
     14       7.1789     -0.00000
     15       8.4785     -0.00000
     16       9.0802      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1671      1.00000
      2      -5.1703      1.00000
      3      -3.7988      1.00000
      4      -1.9731      1.00000
      5       0.4402      1.00000
      6       1.9267      1.00000
      7       2.7977      1.00281
      8       3.5397     -0.03101
      9       4.4586     -0.00000
     10       4.6181     -0.00000
     11       5.5230     -0.00000
     12       6.0688     -0.00000
     13       6.6655     -0.00000
     14       7.1781     -0.00000
     15       8.6829     -0.00000
     16       9.1920      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9213      1.00000
      2      -2.9250      1.00000
      3      -1.5745      1.00000
      4      -1.1895      1.00000
      5      -0.3077      1.00000
      6       0.1920      1.00000
      7       1.3244      1.00000
      8       2.8091      1.00350
      9       3.1755      0.81165
     10       4.0924     -0.00000
     11       4.8497     -0.00000
     12       5.6144     -0.00000
     13       5.9073     -0.00000
     14       6.8008     -0.00000
     15       7.9394     -0.00000
     16       8.3180     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9213      1.00000
      2      -2.9250      1.00000
      3      -1.5745      1.00000
      4      -1.1895      1.00000
      5      -0.3077      1.00000
      6       0.1920      1.00000
      7       1.3244      1.00000
      8       2.8091      1.00350
      9       3.1755      0.81166
     10       4.0924     -0.00000
     11       4.8497     -0.00000
     12       5.6144     -0.00000
     13       5.9072     -0.00000
     14       6.8007     -0.00000
     15       7.9474     -0.00000
     16       8.3868     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9213      1.00000
      2      -2.9250      1.00000
      3      -1.5745      1.00000
      4      -1.1895      1.00000
      5      -0.3077      1.00000
      6       0.1920      1.00000
      7       1.3244      1.00000
      8       2.8091      1.00350
      9       3.1754      0.81184
     10       4.0924     -0.00000
     11       4.8497     -0.00000
     12       5.6144     -0.00000
     13       5.9073     -0.00000
     14       6.8007     -0.00000
     15       7.9279     -0.00000
     16       8.4265     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9213      1.00000
      2      -2.9250      1.00000
      3      -1.5745      1.00000
      4      -1.1895      1.00000
      5      -0.3077      1.00000
      6       0.1920      1.00000
      7       1.3244      1.00000
      8       2.8091      1.00350
      9       3.1755      0.81167
     10       4.0924     -0.00000
     11       4.8497     -0.00000
     12       5.6144     -0.00000
     13       5.9073     -0.00000
     14       6.8008     -0.00000
     15       7.9419     -0.00000
     16       8.3549     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9213      1.00000
      2      -2.9250      1.00000
      3      -1.5745      1.00000
      4      -1.1895      1.00000
      5      -0.3077      1.00000
      6       0.1920      1.00000
      7       1.3244      1.00000
      8       2.8091      1.00350
      9       3.1754      0.81176
     10       4.0924     -0.00000
     11       4.8497     -0.00000
     12       5.6144     -0.00000
     13       5.9072     -0.00000
     14       6.8007     -0.00000
     15       8.0964     -0.00000
     16       8.2790     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9213      1.00000
      2      -2.9250      1.00000
      3      -1.5745      1.00000
      4      -1.1895      1.00000
      5      -0.3077      1.00000
      6       0.1920      1.00000
      7       1.3244      1.00000
      8       2.8091      1.00350
      9       3.1755      0.81169
     10       4.0924     -0.00000
     11       4.8497     -0.00000
     12       5.6144     -0.00000
     13       5.9073     -0.00000
     14       6.8007     -0.00000
     15       7.9375     -0.00000
     16       8.4471     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1691      1.00000
      2      -3.1731      1.00000
      3      -1.8104      1.00000
      4      -0.0644      1.00000
      5       1.2199      1.00000
      6       1.2336      1.00000
      7       1.7904      1.00000
      8       2.2045      1.00000
      9       2.9426      1.02481
     10       3.4615     -0.02779
     11       4.2176     -0.00000
     12       5.3040     -0.00000
     13       5.3505     -0.00000
     14       6.0116     -0.00000
     15       7.8784     -0.00000
     16       8.2016     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1691      1.00000
      2      -3.1731      1.00000
      3      -1.8104      1.00000
      4      -0.0644      1.00000
      5       1.2199      1.00000
      6       1.2336      1.00000
      7       1.7904      1.00000
      8       2.2045      1.00000
      9       2.9426      1.02481
     10       3.4615     -0.02777
     11       4.2176     -0.00000
     12       5.3040     -0.00000
     13       5.3504     -0.00000
     14       6.0116     -0.00000
     15       7.9003     -0.00000
     16       7.9561     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1691      1.00000
      2      -3.1731      1.00000
      3      -1.8104      1.00000
      4      -0.0644      1.00000
      5       1.2199      1.00000
      6       1.2336      1.00000
      7       1.7904      1.00000
      8       2.2045      1.00000
      9       2.9427      1.02481
     10       3.4615     -0.02778
     11       4.2176     -0.00000
     12       5.3040     -0.00000
     13       5.3504     -0.00000
     14       6.0116     -0.00000
     15       7.8993     -0.00000
     16       7.9891     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6894      1.00000
      2      -1.6628      1.00000
      3      -0.7283      1.00000
      4      -0.6802      1.00000
      5       0.3936      1.00000
      6       0.7558      1.00000
      7       1.0250      1.00000
      8       1.8024      1.00000
      9       2.3267      1.00000
     10       2.5914      1.00001
     11       3.9158     -0.00002
     12       5.1976     -0.00000
     13       5.4427     -0.00000
     14       5.6014     -0.00000
     15       7.3046     -0.00000
     16       7.6359     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6894      1.00000
      2      -1.6629      1.00000
      3      -0.7283      1.00000
      4      -0.6802      1.00000
      5       0.3936      1.00000
      6       0.7558      1.00000
      7       1.0250      1.00000
      8       1.8024      1.00000
      9       2.3267      1.00000
     10       2.5914      1.00001
     11       3.9158     -0.00002
     12       5.1976     -0.00000
     13       5.4426     -0.00000
     14       5.6014     -0.00000
     15       7.3206     -0.00000
     16       7.7049     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6894      1.00000
      2      -1.6628      1.00000
      3      -0.7283      1.00000
      4      -0.6802      1.00000
      5       0.3936      1.00000
      6       0.7558      1.00000
      7       1.0250      1.00000
      8       1.8024      1.00000
      9       2.3267      1.00000
     10       2.5914      1.00001
     11       3.9158     -0.00002
     12       5.1976     -0.00000
     13       5.4427     -0.00000
     14       5.6014     -0.00000
     15       7.3050     -0.00000
     16       7.6809     -0.00000
 Fermi energy:         3.2554968776

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8840      1.00000
      2      -9.9015      1.00000
      3      -8.5494      1.00000
      4      -6.7193      1.00000
      5      -4.2457      1.00000
      6      -1.5052      1.00000
      7       1.7708      1.00000
      8       4.6583     -0.00000
      9       5.3532     -0.00000
     10       7.9076     -0.00000
     11       7.9997     -0.00000
     12      11.8831      0.00000
     13      12.2044      0.00000
     14      16.0801      0.00000
     15      16.2443      0.00000
     16      16.6325      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6364      1.00000
      2      -9.6531      1.00000
      3      -8.2997      1.00000
      4      -6.4679      1.00000
      5      -3.9891      1.00000
      6      -1.2544      1.00000
      7       2.0250      1.00000
      8       4.8765     -0.00000
      9       5.5609     -0.00000
     10       8.1071     -0.00000
     11       8.1955     -0.00000
     12      12.0223      0.00000
     13      12.3015      0.00000
     14      12.8314      0.00000
     15      13.6360      0.00000
     16      14.4108      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6364      1.00000
      2      -9.6531      1.00000
      3      -8.2997      1.00000
      4      -6.4679      1.00000
      5      -3.9891      1.00000
      6      -1.2544      1.00000
      7       2.0250      1.00000
      8       4.8765     -0.00000
      9       5.5609     -0.00000
     10       8.1071     -0.00000
     11       8.1955     -0.00000
     12      12.0223      0.00000
     13      12.3015      0.00000
     14      12.8313      0.00000
     15      13.6348      0.00000
     16      14.3335      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6364      1.00000
      2      -9.6531      1.00000
      3      -8.2997      1.00000
      4      -6.4679      1.00000
      5      -3.9891      1.00000
      6      -1.2544      1.00000
      7       2.0250      1.00000
      8       4.8765     -0.00000
      9       5.5609     -0.00000
     10       8.1071     -0.00000
     11       8.1955     -0.00000
     12      12.0224      0.00000
     13      12.3013      0.00000
     14      12.8313      0.00000
     15      13.6361      0.00000
     16      14.3510      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8933      1.00000
      2      -8.9078      1.00000
      3      -7.5506      1.00000
      4      -5.7144      1.00000
      5      -3.2220      1.00000
      6      -0.5058      1.00000
      7       2.7601      1.00124
      8       5.5024     -0.00000
      9       6.1747     -0.00000
     10       8.3857     -0.00000
     11       8.7425      0.00000
     12       9.2824      0.00000
     13       9.7591      0.00000
     14      10.8316      0.00000
     15      12.3053      0.00000
     16      12.7110      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8933      1.00000
      2      -8.9078      1.00000
      3      -7.5506      1.00000
      4      -5.7144      1.00000
      5      -3.2220      1.00000
      6      -0.5058      1.00000
      7       2.7601      1.00124
      8       5.5024     -0.00000
      9       6.1747     -0.00000
     10       8.3857     -0.00000
     11       8.7425      0.00000
     12       9.2824      0.00000
     13       9.7591      0.00000
     14      10.8316      0.00000
     15      12.3096      0.00000
     16      12.6271      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8933      1.00000
      2      -8.9078      1.00000
      3      -7.5506      1.00000
      4      -5.7144      1.00000
      5      -3.2220      1.00000
      6      -0.5058      1.00000
      7       2.7601      1.00124
      8       5.5024     -0.00000
      9       6.1747     -0.00000
     10       8.3857     -0.00000
     11       8.7425      0.00000
     12       9.2825      0.00000
     13       9.7591      0.00000
     14      10.8316      0.00000
     15      12.3062      0.00000
     16      12.6247      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6538      1.00000
      2      -7.6642      1.00000
      3      -6.3008      1.00000
      4      -4.4601      1.00000
      5      -1.9562      1.00000
      6       0.7165      1.00000
      7       3.7617     -0.00104
      8       5.0259     -0.00000
      9       6.0060     -0.00000
     10       6.7048     -0.00000
     11       7.1851     -0.00000
     12       7.3416     -0.00000
     13       8.7954      0.00000
     14       9.7186      0.00000
     15       9.9619      0.00000
     16      10.8832      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6538      1.00000
      2      -7.6642      1.00000
      3      -6.3008      1.00000
      4      -4.4601      1.00000
      5      -1.9562      1.00000
      6       0.7165      1.00000
      7       3.7617     -0.00104
      8       5.0259     -0.00000
      9       6.0060     -0.00000
     10       6.7048     -0.00000
     11       7.1851     -0.00000
     12       7.3416     -0.00000
     13       8.7954      0.00000
     14       9.7187      0.00000
     15       9.9624      0.00000
     16      10.8753      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6538      1.00000
      2      -7.6642      1.00000
      3      -6.3008      1.00000
      4      -4.4601      1.00000
      5      -1.9562      1.00000
      6       0.7165      1.00000
      7       3.7617     -0.00104
      8       5.0259     -0.00000
      9       6.0060     -0.00000
     10       6.7048     -0.00000
     11       7.1851     -0.00000
     12       7.3416     -0.00000
     13       8.7954      0.00000
     14       9.7190      0.00000
     15       9.9623      0.00000
     16      10.8767      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9153      1.00000
      2      -5.9192      1.00000
      3      -4.5492      1.00000
      4      -2.7144      1.00000
      5      -0.2741      1.00000
      6       1.1994      1.00000
      7       2.1212      1.00000
      8       2.8827      1.01205
      9       3.7980     -0.00043
     10       5.4612     -0.00000
     11       5.7211     -0.00000
     12       7.7268     -0.00000
     13       8.1910     -0.00000
     14       8.6793     -0.00000
     15       9.9671      0.00000
     16      10.9400      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9153      1.00000
      2      -5.9192      1.00000
      3      -4.5492      1.00000
      4      -2.7144      1.00000
      5      -0.2741      1.00000
      6       1.1994      1.00000
      7       2.1212      1.00000
      8       2.8827      1.01206
      9       3.7980     -0.00043
     10       5.4612     -0.00000
     11       5.7211     -0.00000
     12       7.7268     -0.00000
     13       8.1910     -0.00000
     14       8.6791     -0.00000
     15       9.9689      0.00000
     16      10.9620      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9153      1.00000
      2      -5.9192      1.00000
      3      -4.5492      1.00000
      4      -2.7144      1.00000
      5      -0.2741      1.00000
      6       1.1994      1.00000
      7       2.1212      1.00000
      8       2.8827      1.01206
      9       3.7980     -0.00043
     10       5.4612     -0.00000
     11       5.7211     -0.00000
     12       7.7268     -0.00000
     13       8.1911     -0.00000
     14       8.6793     -0.00000
     15       9.9681      0.00000
     16      10.9541      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6738      1.00000
      2      -3.6730      1.00000
      3      -2.3167      1.00000
      4      -1.9418      1.00000
      5      -1.0398      1.00000
      6      -0.5261      1.00000
      7       0.5979      1.00000
      8       2.1824      1.00000
      9       2.5844      1.00001
     10       4.6669     -0.00000
     11       4.8741     -0.00000
     12       7.1620     -0.00000
     13       7.6503     -0.00000
     14       9.7862      0.00000
     15      10.0109      0.00000
     16      10.5037      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6738      1.00000
      2      -3.6730      1.00000
      3      -2.3167      1.00000
      4      -1.9419      1.00000
      5      -1.0398      1.00000
      6      -0.5261      1.00000
      7       0.5979      1.00000
      8       2.1824      1.00000
      9       2.5844      1.00001
     10       4.6669     -0.00000
     11       4.8741     -0.00000
     12       7.1620     -0.00000
     13       7.6503     -0.00000
     14       9.8351      0.00000
     15      10.1453      0.00000
     16      10.4321      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6738      1.00000
      2      -3.6730      1.00000
      3      -2.3167      1.00000
      4      -1.9418      1.00000
      5      -1.0398      1.00000
      6      -0.5261      1.00000
      7       0.5979      1.00000
      8       2.1824      1.00000
      9       2.5844      1.00001
     10       4.6669     -0.00000
     11       4.8741     -0.00000
     12       7.1620     -0.00000
     13       7.6503     -0.00000
     14       9.7877      0.00000
     15       9.9913      0.00000
     16      10.5019      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1410      1.00000
      2      -9.1563      1.00000
      3      -7.8004      1.00000
      4      -5.9656      1.00000
      5      -3.4772      1.00000
      6      -0.7545      1.00000
      7       2.5206      1.00000
      8       5.3023     -0.00000
      9       5.9729     -0.00000
     10       8.4865     -0.00000
     11       8.5498     -0.00000
     12      10.9798      0.00000
     13      11.0292      0.00000
     14      11.5740      0.00000
     15      11.8003      0.00000
     16      12.5953      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1410      1.00000
      2      -9.1563      1.00000
      3      -7.8004      1.00000
      4      -5.9656      1.00000
      5      -3.4772      1.00000
      6      -0.7545      1.00000
      7       2.5206      1.00000
      8       5.3023     -0.00000
      9       5.9729     -0.00000
     10       8.4865     -0.00000
     11       8.5498     -0.00000
     12      10.9782      0.00000
     13      11.0255      0.00000
     14      11.5780      0.00000
     15      11.7375      0.00000
     16      12.6010      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1410      1.00000
      2      -9.1563      1.00000
      3      -7.8004      1.00000
      4      -5.9656      1.00000
      5      -3.4772      1.00000
      6      -0.7545      1.00000
      7       2.5206      1.00000
      8       5.3023     -0.00000
      9       5.9729     -0.00000
     10       8.4865     -0.00000
     11       8.5498     -0.00000
     12      10.9796      0.00000
     13      11.0259      0.00000
     14      11.5741      0.00000
     15      11.7856      0.00000
     16      12.6019      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1497      1.00000
      2      -8.1620      1.00000
      3      -6.8010      1.00000
      4      -4.9616      1.00000
      5      -2.4602      1.00000
      6       0.2349      1.00000
      7       3.4458     -0.01834
      8       5.9963     -0.00000
      9       6.7196     -0.00000
     10       7.2873     -0.00000
     11       7.9551     -0.00000
     12       8.9635      0.00000
     13       9.1850      0.00000
     14       9.5898      0.00000
     15       9.8142      0.00000
     16      10.3966      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1497      1.00000
      2      -8.1620      1.00000
      3      -6.8010      1.00000
      4      -4.9616      1.00000
      5      -2.4602      1.00000
      6       0.2349      1.00000
      7       3.4458     -0.01834
      8       5.9963     -0.00000
      9       6.7196     -0.00000
     10       7.2873     -0.00000
     11       7.9551     -0.00000
     12       8.9635      0.00000
     13       9.1869      0.00000
     14       9.5908      0.00000
     15       9.8208      0.00000
     16      10.3882      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1497      1.00000
      2      -8.1620      1.00000
      3      -6.8010      1.00000
      4      -4.9616      1.00000
      5      -2.4602      1.00000
      6       0.2349      1.00000
      7       3.4458     -0.01834
      8       5.9963     -0.00000
      9       6.7196     -0.00000
     10       7.2873     -0.00000
     11       7.9551     -0.00000
     12       8.9632      0.00000
     13       9.1851      0.00000
     14       9.5904      0.00000
     15       9.8150      0.00000
     16      10.3132      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1497      1.00000
      2      -8.1620      1.00000
      3      -6.8010      1.00000
      4      -4.9616      1.00000
      5      -2.4602      1.00000
      6       0.2349      1.00000
      7       3.4458     -0.01834
      8       5.9963     -0.00000
      9       6.7196     -0.00000
     10       7.2873     -0.00000
     11       7.9551     -0.00000
     12       8.9631      0.00000
     13       9.1850      0.00000
     14       9.5895      0.00000
     15       9.8154      0.00000
     16      10.2913      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1497      1.00000
      2      -8.1620      1.00000
      3      -6.8010      1.00000
      4      -4.9616      1.00000
      5      -2.4602      1.00000
      6       0.2349      1.00000
      7       3.4458     -0.01834
      8       5.9963     -0.00000
      9       6.7196     -0.00000
     10       7.2873     -0.00000
     11       7.9551     -0.00000
     12       8.9629      0.00000
     13       9.1845      0.00000
     14       9.5887      0.00000
     15       9.8160      0.00000
     16      10.2835      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1497      1.00000
      2      -8.1620      1.00000
      3      -6.8010      1.00000
      4      -4.9616      1.00000
      5      -2.4602      1.00000
      6       0.2349      1.00000
      7       3.4458     -0.01834
      8       5.9963     -0.00000
      9       6.7196     -0.00000
     10       7.2873     -0.00000
     11       7.9551     -0.00000
     12       8.9627      0.00000
     13       9.1844      0.00000
     14       9.5887      0.00000
     15       9.8151      0.00000
     16      10.2895      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6607      1.00000
      2      -6.6677      1.00000
      3      -5.3000      1.00000
      4      -3.4599      1.00000
      5      -0.9649      1.00000
      6       1.6239      1.00000
      7       3.1855      0.77958
      8       4.2572     -0.00000
      9       5.1504     -0.00000
     10       5.6290     -0.00000
     11       7.1518     -0.00000
     12       7.4980     -0.00000
     13       8.0363     -0.00000
     14       8.4993     -0.00000
     15       9.0561      0.00000
     16       9.6669      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6607      1.00000
      2      -6.6677      1.00000
      3      -5.3000      1.00000
      4      -3.4599      1.00000
      5      -0.9649      1.00000
      6       1.6239      1.00000
      7       3.1855      0.77959
      8       4.2572     -0.00000
      9       5.1504     -0.00000
     10       5.6290     -0.00000
     11       7.1518     -0.00000
     12       7.4980     -0.00000
     13       8.0359     -0.00000
     14       8.4992     -0.00000
     15       9.0562      0.00000
     16       9.7304      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6607      1.00000
      2      -6.6677      1.00000
      3      -5.3000      1.00000
      4      -3.4599      1.00000
      5      -0.9649      1.00000
      6       1.6239      1.00000
      7       3.1855      0.77958
      8       4.2572     -0.00000
      9       5.1504     -0.00000
     10       5.6290     -0.00000
     11       7.1518     -0.00000
     12       7.4980     -0.00000
     13       8.0360     -0.00000
     14       8.5004     -0.00000
     15       9.0567      0.00000
     16       9.6590      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6607      1.00000
      2      -6.6677      1.00000
      3      -5.3000      1.00000
      4      -3.4599      1.00000
      5      -0.9649      1.00000
      6       1.6239      1.00000
      7       3.1855      0.77956
      8       4.2572     -0.00000
      9       5.1504     -0.00000
     10       5.6290     -0.00000
     11       7.1518     -0.00000
     12       7.4980     -0.00000
     13       8.0359     -0.00000
     14       8.4966     -0.00000
     15       9.0620      0.00000
     16       9.8850      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6607      1.00000
      2      -6.6677      1.00000
      3      -5.3000      1.00000
      4      -3.4599      1.00000
      5      -0.9649      1.00000
      6       1.6239      1.00000
      7       3.1855      0.77958
      8       4.2572     -0.00000
      9       5.1504     -0.00000
     10       5.6290     -0.00000
     11       7.1518     -0.00000
     12       7.4980     -0.00000
     13       8.0361     -0.00000
     14       8.4992     -0.00000
     15       9.0576      0.00000
     16       9.6721      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6607      1.00000
      2      -6.6677      1.00000
      3      -5.3000      1.00000
      4      -3.4599      1.00000
      5      -0.9649      1.00000
      6       1.6239      1.00000
      7       3.1855      0.77960
      8       4.2572     -0.00000
      9       5.1504     -0.00000
     10       5.6290     -0.00000
     11       7.1518     -0.00000
     12       7.4980     -0.00000
     13       8.0361     -0.00000
     14       8.5016     -0.00000
     15       9.0562      0.00000
     16       9.6776      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6699      1.00000
      2      -4.6707      1.00000
      3      -3.3010      1.00000
      4      -1.4974      1.00000
      5      -0.2505      1.00000
      6       0.5005      1.00000
      7       1.3502      1.00000
      8       2.4368      1.00000
      9       3.7921     -0.00049
     10       4.0868     -0.00000
     11       6.2541     -0.00000
     12       6.7235     -0.00000
     13       7.7203     -0.00000
     14       8.5330     -0.00000
     15       9.0508      0.00000
     16       9.6663      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6699      1.00000
      2      -4.6707      1.00000
      3      -3.3010      1.00000
      4      -1.4974      1.00000
      5      -0.2505      1.00000
      6       0.5005      1.00000
      7       1.3502      1.00000
      8       2.4368      1.00000
      9       3.7921     -0.00049
     10       4.0868     -0.00000
     11       6.2541     -0.00000
     12       6.7234     -0.00000
     13       7.7219     -0.00000
     14       8.4784     -0.00000
     15       9.0008      0.00000
     16       9.7087      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6699      1.00000
      2      -4.6707      1.00000
      3      -3.3010      1.00000
      4      -1.4974      1.00000
      5      -0.2505      1.00000
      6       0.5005      1.00000
      7       1.3502      1.00000
      8       2.4368      1.00000
      9       3.7921     -0.00049
     10       4.0868     -0.00000
     11       6.2541     -0.00000
     12       6.7234     -0.00000
     13       7.7201     -0.00000
     14       8.4786     -0.00000
     15       9.0013      0.00000
     16       9.4665      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6699      1.00000
      2      -4.6707      1.00000
      3      -3.3010      1.00000
      4      -1.4974      1.00000
      5      -0.2505      1.00000
      6       0.5005      1.00000
      7       1.3502      1.00000
      8       2.4368      1.00000
      9       3.7921     -0.00049
     10       4.0868     -0.00000
     11       6.2541     -0.00000
     12       6.7234     -0.00000
     13       7.7207     -0.00000
     14       8.4669     -0.00000
     15       9.1728      0.00000
     16       9.4168      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6699      1.00000
      2      -4.6707      1.00000
      3      -3.3010      1.00000
      4      -1.4974      1.00000
      5      -0.2505      1.00000
      6       0.5005      1.00000
      7       1.3502      1.00000
      8       2.4368      1.00000
      9       3.7921     -0.00049
     10       4.0868     -0.00000
     11       6.2541     -0.00000
     12       6.7234     -0.00000
     13       7.7283     -0.00000
     14       8.4675     -0.00000
     15       9.0077      0.00000
     16       9.5798      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6699      1.00000
      2      -4.6707      1.00000
      3      -3.3010      1.00000
      4      -1.4974      1.00000
      5      -0.2505      1.00000
      6       0.5005      1.00000
      7       1.3502      1.00000
      8       2.4368      1.00000
      9       3.7921     -0.00049
     10       4.0868     -0.00000
     11       6.2541     -0.00000
     12       6.7234     -0.00000
     13       7.7205     -0.00000
     14       8.4686     -0.00000
     15       8.9707      0.00000
     16       9.6888      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1898      1.00000
      2      -3.1665      1.00000
      3      -2.1889      1.00000
      4      -2.1828      1.00000
      5      -1.0574      1.00000
      6      -0.6684      1.00000
      7       0.8168      1.00000
      8       1.5760      1.00000
      9       3.5911     -0.01957
     10       3.7447     -0.00150
     11       5.8280     -0.00000
     12       6.2202     -0.00000
     13       7.3811     -0.00000
     14       8.2025     -0.00000
     15       9.0542      0.00000
     16       9.3168      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1898      1.00000
      2      -3.1665      1.00000
      3      -2.1889      1.00000
      4      -2.1828      1.00000
      5      -1.0574      1.00000
      6      -0.6684      1.00000
      7       0.8168      1.00000
      8       1.5760      1.00000
      9       3.5910     -0.01958
     10       3.7447     -0.00150
     11       5.8280     -0.00000
     12       6.2202     -0.00000
     13       7.3812     -0.00000
     14       8.2021     -0.00000
     15       9.0396      0.00000
     16       9.3080      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1898      1.00000
      2      -3.1665      1.00000
      3      -2.1889      1.00000
      4      -2.1828      1.00000
      5      -1.0574      1.00000
      6      -0.6684      1.00000
      7       0.8168      1.00000
      8       1.5761      1.00000
      9       3.5911     -0.01957
     10       3.7447     -0.00150
     11       5.8280     -0.00000
     12       6.2202     -0.00000
     13       7.3812     -0.00000
     14       8.2020     -0.00000
     15       9.0393      0.00000
     16       9.3047      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9089      1.00000
      2      -6.9171      1.00000
      3      -5.5503      1.00000
      4      -3.7098      1.00000
      5      -1.2082      1.00000
      6       1.4338      1.00000
      7       4.3351     -0.00000
      8       5.4682     -0.00000
      9       5.8707     -0.00000
     10       6.5240     -0.00000
     11       6.8389     -0.00000
     12       7.3036     -0.00000
     13       7.7896     -0.00000
     14       7.8874     -0.00000
     15       8.0376     -0.00000
     16       9.8824      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9089      1.00000
      2      -6.9171      1.00000
      3      -5.5503      1.00000
      4      -3.7098      1.00000
      5      -1.2082      1.00000
      6       1.4338      1.00000
      7       4.3351     -0.00000
      8       5.4682     -0.00000
      9       5.8707     -0.00000
     10       6.5240     -0.00000
     11       6.8389     -0.00000
     12       7.3036     -0.00000
     13       7.7888     -0.00000
     14       7.8874     -0.00000
     15       8.0369     -0.00000
     16       9.7742      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9089      1.00000
      2      -6.9171      1.00000
      3      -5.5503      1.00000
      4      -3.7098      1.00000
      5      -1.2082      1.00000
      6       1.4338      1.00000
      7       4.3351     -0.00000
      8       5.4682     -0.00000
      9       5.8707     -0.00000
     10       6.5240     -0.00000
     11       6.8389     -0.00000
     12       7.3036     -0.00000
     13       7.7890     -0.00000
     14       7.8874     -0.00000
     15       8.0368     -0.00000
     16       9.5671      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1671      1.00000
      2      -5.1703      1.00000
      3      -3.7988      1.00000
      4      -1.9732      1.00000
      5       0.4402      1.00000
      6       1.9267      1.00000
      7       2.7976      1.00281
      8       3.5397     -0.03101
      9       4.4586     -0.00000
     10       4.6181     -0.00000
     11       5.5230     -0.00000
     12       6.0687     -0.00000
     13       6.6658     -0.00000
     14       7.1778     -0.00000
     15       8.4778     -0.00000
     16       8.8797      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1671      1.00000
      2      -5.1703      1.00000
      3      -3.7988      1.00000
      4      -1.9732      1.00000
      5       0.4402      1.00000
      6       1.9267      1.00000
      7       2.7976      1.00281
      8       3.5397     -0.03101
      9       4.4586     -0.00000
     10       4.6181     -0.00000
     11       5.5230     -0.00000
     12       6.0687     -0.00000
     13       6.6654     -0.00000
     14       7.1784     -0.00000
     15       8.6093     -0.00000
     16       9.2108      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1671      1.00000
      2      -5.1703      1.00000
      3      -3.7988      1.00000
      4      -1.9732      1.00000
      5       0.4402      1.00000
      6       1.9267      1.00000
      7       2.7976      1.00281
      8       3.5397     -0.03101
      9       4.4586     -0.00000
     10       4.6181     -0.00000
     11       5.5230     -0.00000
     12       6.0688     -0.00000
     13       6.6657     -0.00000
     14       7.1781     -0.00000
     15       8.6420     -0.00000
     16       9.1360      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1671      1.00000
      2      -5.1703      1.00000
      3      -3.7988      1.00000
      4      -1.9732      1.00000
      5       0.4402      1.00000
      6       1.9267      1.00000
      7       2.7976      1.00281
      8       3.5397     -0.03101
      9       4.4586     -0.00000
     10       4.6181     -0.00000
     11       5.5230     -0.00000
     12       6.0687     -0.00000
     13       6.6661     -0.00000
     14       7.1778     -0.00000
     15       8.4906     -0.00000
     16       8.8423      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1671      1.00000
      2      -5.1703      1.00000
      3      -3.7988      1.00000
      4      -1.9732      1.00000
      5       0.4402      1.00000
      6       1.9267      1.00000
      7       2.7977      1.00281
      8       3.5397     -0.03101
      9       4.4586     -0.00000
     10       4.6181     -0.00000
     11       5.5230     -0.00000
     12       6.0687     -0.00000
     13       6.6661     -0.00000
     14       7.1788     -0.00000
     15       8.4737     -0.00000
     16       9.0541      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1671      1.00000
      2      -5.1703      1.00000
      3      -3.7988      1.00000
      4      -1.9732      1.00000
      5       0.4402      1.00000
      6       1.9267      1.00000
      7       2.7976      1.00281
      8       3.5397     -0.03101
      9       4.4586     -0.00000
     10       4.6181     -0.00000
     11       5.5230     -0.00000
     12       6.0687     -0.00000
     13       6.6654     -0.00000
     14       7.1780     -0.00000
     15       8.8282      0.00000
     16       9.2606      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9213      1.00000
      2      -2.9250      1.00000
      3      -1.5745      1.00000
      4      -1.1895      1.00000
      5      -0.3078      1.00000
      6       0.1920      1.00000
      7       1.3244      1.00000
      8       2.8091      1.00350
      9       3.1754      0.81181
     10       4.0924     -0.00000
     11       4.8497     -0.00000
     12       5.6144     -0.00000
     13       5.9073     -0.00000
     14       6.8006     -0.00000
     15       7.9384     -0.00000
     16       8.2917     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9213      1.00000
      2      -2.9250      1.00000
      3      -1.5745      1.00000
      4      -1.1895      1.00000
      5      -0.3078      1.00000
      6       0.1920      1.00000
      7       1.3244      1.00000
      8       2.8091      1.00350
      9       3.1754      0.81193
     10       4.0924     -0.00000
     11       4.8497     -0.00000
     12       5.6144     -0.00000
     13       5.9072     -0.00000
     14       6.8008     -0.00000
     15       7.9266     -0.00000
     16       8.3821     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9213      1.00000
      2      -2.9250      1.00000
      3      -1.5745      1.00000
      4      -1.1895      1.00000
      5      -0.3078      1.00000
      6       0.1920      1.00000
      7       1.3244      1.00000
      8       2.8091      1.00350
      9       3.1755      0.81173
     10       4.0924     -0.00000
     11       4.8497     -0.00000
     12       5.6144     -0.00000
     13       5.9073     -0.00000
     14       6.8008     -0.00000
     15       7.9253     -0.00000
     16       8.3096     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9213      1.00000
      2      -2.9250      1.00000
      3      -1.5745      1.00000
      4      -1.1895      1.00000
      5      -0.3078      1.00000
      6       0.1920      1.00000
      7       1.3244      1.00000
      8       2.8091      1.00350
      9       3.1754      0.81178
     10       4.0924     -0.00000
     11       4.8497     -0.00000
     12       5.6144     -0.00000
     13       5.9073     -0.00000
     14       6.8008     -0.00000
     15       7.9272     -0.00000
     16       8.4638     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9213      1.00000
      2      -2.9250      1.00000
      3      -1.5745      1.00000
      4      -1.1895      1.00000
      5      -0.3078      1.00000
      6       0.1920      1.00000
      7       1.3244      1.00000
      8       2.8091      1.00350
      9       3.1755      0.81170
     10       4.0924     -0.00000
     11       4.8497     -0.00000
     12       5.6144     -0.00000
     13       5.9072     -0.00000
     14       6.8007     -0.00000
     15       7.9317     -0.00000
     16       8.3879     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9213      1.00000
      2      -2.9250      1.00000
      3      -1.5745      1.00000
      4      -1.1895      1.00000
      5      -0.3078      1.00000
      6       0.1920      1.00000
      7       1.3244      1.00000
      8       2.8091      1.00350
      9       3.1754      0.81191
     10       4.0924     -0.00000
     11       4.8497     -0.00000
     12       5.6144     -0.00000
     13       5.9072     -0.00000
     14       6.8007     -0.00000
     15       7.9488     -0.00000
     16       8.3997     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1691      1.00000
      2      -3.1731      1.00000
      3      -1.8104      1.00000
      4      -0.0645      1.00000
      5       1.2198      1.00000
      6       1.2336      1.00000
      7       1.7904      1.00000
      8       2.2045      1.00000
      9       2.9426      1.02480
     10       3.4615     -0.02777
     11       4.2176     -0.00000
     12       5.3040     -0.00000
     13       5.3504     -0.00000
     14       6.0116     -0.00000
     15       7.8911     -0.00000
     16       8.1235     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1691      1.00000
      2      -3.1731      1.00000
      3      -1.8104      1.00000
      4      -0.0645      1.00000
      5       1.2198      1.00000
      6       1.2336      1.00000
      7       1.7904      1.00000
      8       2.2045      1.00000
      9       2.9426      1.02481
     10       3.4615     -0.02777
     11       4.2176     -0.00000
     12       5.3040     -0.00000
     13       5.3504     -0.00000
     14       6.0116     -0.00000
     15       7.8708     -0.00000
     16       7.9345     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1691      1.00000
      2      -3.1731      1.00000
      3      -1.8104      1.00000
      4      -0.0645      1.00000
      5       1.2198      1.00000
      6       1.2336      1.00000
      7       1.7904      1.00000
      8       2.2045      1.00000
      9       2.9426      1.02481
     10       3.4615     -0.02777
     11       4.2176     -0.00000
     12       5.3040     -0.00000
     13       5.3504     -0.00000
     14       6.0116     -0.00000
     15       7.8923     -0.00000
     16       7.9932     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6894      1.00000
      2      -1.6629      1.00000
      3      -0.7283      1.00000
      4      -0.6802      1.00000
      5       0.3936      1.00000
      6       0.7558      1.00000
      7       1.0250      1.00000
      8       1.8023      1.00000
      9       2.3267      1.00000
     10       2.5914      1.00001
     11       3.9158     -0.00002
     12       5.1976     -0.00000
     13       5.4427     -0.00000
     14       5.6014     -0.00000
     15       7.3145     -0.00000
     16       7.6896     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6894      1.00000
      2      -1.6629      1.00000
      3      -0.7283      1.00000
      4      -0.6802      1.00000
      5       0.3936      1.00000
      6       0.7558      1.00000
      7       1.0250      1.00000
      8       1.8023      1.00000
      9       2.3267      1.00000
     10       2.5914      1.00001
     11       3.9158     -0.00002
     12       5.1976     -0.00000
     13       5.4427     -0.00000
     14       5.6014     -0.00000
     15       7.3114     -0.00000
     16       7.6373     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6894      1.00000
      2      -1.6629      1.00000
      3      -0.7283      1.00000
      4      -0.6802      1.00000
      5       0.3936      1.00000
      6       0.7558      1.00000
      7       1.0250      1.00000
      8       1.8023      1.00000
      9       2.3267      1.00000
     10       2.5914      1.00001
     11       3.9158     -0.00002
     12       5.1976     -0.00000
     13       5.4427     -0.00000
     14       5.6014     -0.00000
     15       7.3085     -0.00000
     16       7.6470     -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  15.757   0.000   0.000
 -0.006  -0.010   0.000   5.469   0.000   0.000  15.766  -0.000
  0.000   0.000   0.000   0.000   5.466   0.000  -0.000  15.757
 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  15.757  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.766  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.757
 total augmentation occupancy for first ion, spin component:           1
116.333 -62.129   0.000  -0.152   0.000  -0.000  -0.010  -0.000
-62.129  33.181  -0.000   0.073  -0.000   0.000   0.007   0.000
  0.000  -0.000   2.108  -0.000   0.000  -0.327   0.000  -0.000
 -0.152   0.073  -0.000   1.618   0.000   0.000  -0.249  -0.000
  0.000  -0.000   0.000   0.000   2.108  -0.000  -0.000  -0.327
 -0.000   0.000  -0.327   0.000  -0.000   0.051  -0.000   0.000
 -0.010   0.007   0.000  -0.249  -0.000  -0.000   0.038   0.000
 -0.000   0.000  -0.000  -0.000  -0.327   0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   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    197.7083: real time    198.4444
    FORNL :  cpu time      0.2603: real time      0.2622
    FORCOR:  cpu time      1.2603: real time      1.2633
    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
 -----------------------------------------------------------------------------------------------
   -.211E-04 -.234E-07 0.183E+03   0.470E-13 0.241E-13 -.182E+03   0.241E-04 0.575E-06 -.104E+01
   0.215E-04 -.127E-04 0.930E+02   0.828E-14 0.739E-14 -.930E+02   -.244E-04 0.187E-04 0.203E-01
   0.320E-05 0.140E-04 -.213E+00   -.152E-12 -.866E-13 0.210E+00   -.479E-05 -.146E-04 0.915E-02
   0.101E-04 0.971E-05 -.933E+02   0.147E-12 0.841E-13 0.933E+02   -.524E-05 -.161E-04 0.416E-01
   0.193E-04 0.377E-05 -.182E+03   -.462E-13 -.256E-13 0.181E+03   -.258E-04 -.188E-05 0.968E+00
 -----------------------------------------------------------------------------------------------
   0.338E-04 0.149E-04 -.726E-03   0.439E-14 0.346E-14 0.000E+00   -.361E-04 -.134E-04 -.526E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000004      0.000001     -0.005487
      0.00000      0.00000      2.36666        -0.000003      0.000006      0.019596
      1.42873      0.82488      4.66620        -0.000002     -0.000001      0.006332
      2.85746      1.64976      6.96769         0.000006     -0.000007      0.001736
      0.00000      0.00000      9.34846        -0.000006      0.000002     -0.022178
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004      0.000001     -0.006189


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89027259 eV

  energy  without entropy=      -13.89163353  energy(sigma->0) =      -13.89072624
 
 d Force = 0.3708401E-02[ 0.193E-03, 0.722E-02]  d Energy = 0.3981222E-02-0.273E-03
 d Force =-0.2325881E+01[-0.236E+01,-0.229E+01]  d Ewald  =-0.2325872E+01-0.907E-05


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


    POTLOK:  cpu time      1.2535: real time      1.2566


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.443E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.5639
 eigenvalue spectrum of G is  3.5639


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


    WAVPRE:  cpu time      0.0039: real time      0.0505
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0539: real time      0.0540
    POTLOK:  cpu time      1.2555: real time      1.2585
    EDDIAG:  cpu time    250.3416: real time    251.3061
    CHARGE:  cpu time      0.1437: real time      0.1444
 writing wavefunctions
     LOOP+:  cpu time   4231.6105: real time   4247.9626


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


    POTLOK:  cpu time      0.4574: real time      0.4589
    SETDIJ:  cpu time      0.7987: real time      0.8003
    TRIAL :  cpu time    250.3988: real time    251.3583
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1444: real time      0.1451
    --------------------------------------------
      LOOP:  cpu time    251.8036: real time    252.8687

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2701382E-04  (-0.1828336E-03)
 number of electron      15.0000000 magnetization      -0.0000125
 augmentation part       -0.0011716 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.00236460
  -Hartree energ DENC   =      -708.48347968
  -exchange      EXHF   =        33.32842573
  -V(xc)+E(xc)   XCENC  =       -83.53545051
  PAW double counting   =    101627.74723441  -101526.79401834
  entropy T*S    EENTRO =         0.00144910
  eigenvalues    EBANDS =       -34.73812135
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89023688 eV

  energy without entropy =      -13.89168598  energy(sigma->0) =      -13.89071991
  exchange ACFDT corr.  =        -0.00230223  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4582: real time      0.4596
    SETDIJ:  cpu time      0.7976: real time      0.7992
    TRIAL :  cpu time    250.1233: real time    251.0724
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1449: real time      0.1456
    --------------------------------------------
      LOOP:  cpu time    251.5267: real time    252.4794

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9927871E-05  (-0.1444181E-03)
 number of electron      15.0000000 magnetization      -0.0000121
 augmentation part       -0.0011687 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.00236460
  -Hartree energ DENC   =      -708.63893874
  -exchange      EXHF   =        33.32906247
  -V(xc)+E(xc)   XCENC  =       -83.53523781
  PAW double counting   =    101634.11162589  -101533.15843580
  entropy T*S    EENTRO =         0.00145764
  eigenvalues    EBANDS =       -34.58352077
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89024681 eV

  energy without entropy =      -13.89170445  energy(sigma->0) =      -13.89073269
  exchange ACFDT corr.  =        -0.00229568  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      0.7986: real time      0.8002
    TRIAL :  cpu time    250.4278: real time    251.3860
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1438: real time      0.1445
    --------------------------------------------
      LOOP:  cpu time    251.8306: real time    252.7924

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5390023E-04  (-0.1688001E-04)
 number of electron      15.0000000 magnetization      -0.0000116
 augmentation part       -0.0011648 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.00236460
  -Hartree energ DENC   =      -708.70003552
  -exchange      EXHF   =        33.32943226
  -V(xc)+E(xc)   XCENC  =       -83.53511640
  PAW double counting   =    101642.23671495  -101541.28354075
  entropy T*S    EENTRO =         0.00145072
  eigenvalues    EBANDS =       -34.52296173
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89030071 eV

  energy without entropy =      -13.89175142  energy(sigma->0) =      -13.89078428
  exchange ACFDT corr.  =        -0.00229267  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4573: real time      0.4588
    SETDIJ:  cpu time      0.7964: real time      0.7980
    TRIAL :  cpu time    251.0212: real time    251.9769
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1448: real time      0.1455
    --------------------------------------------
      LOOP:  cpu time    252.4223: real time    253.3819

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1232364E-04  (-0.2342264E-04)
 number of electron      15.0000000 magnetization      -0.0000111
 augmentation part       -0.0011603 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.00236460
  -Hartree energ DENC   =      -708.65388402
  -exchange      EXHF   =        33.32942825
  -V(xc)+E(xc)   XCENC  =       -83.53512520
  PAW double counting   =    101650.34471877  -101549.39154949
  entropy T*S    EENTRO =         0.00144544
  eigenvalues    EBANDS =       -34.56910090
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89031303 eV

  energy without entropy =      -13.89175847  energy(sigma->0) =      -13.89079484
  exchange ACFDT corr.  =        -0.00229318  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4580: real time      0.4594
    SETDIJ:  cpu time      0.7975: real time      0.7991
    TRIAL :  cpu time    250.7918: real time    251.7567
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1443: real time      0.1449
    --------------------------------------------
      LOOP:  cpu time    252.1942: real time    253.1629

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4341938E-06  (-0.2221652E-04)
 number of electron      15.0000000 magnetization      -0.0000106
 augmentation part       -0.0011559 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.00236460
  -Hartree energ DENC   =      -708.61276488
  -exchange      EXHF   =        33.32936684
  -V(xc)+E(xc)   XCENC  =       -83.53515149
  PAW double counting   =    101658.44820588  -101557.49505363
  entropy T*S    EENTRO =         0.00144798
  eigenvalues    EBANDS =       -34.61011048
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89031346 eV

  energy without entropy =      -13.89176144  energy(sigma->0) =      -13.89079612
  exchange ACFDT corr.  =        -0.00229374  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4568: real time      0.4582
    SETDIJ:  cpu time      0.7955: real time      0.7971
    TRIAL :  cpu time    250.1947: real time    251.1519
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    249.8181: real time    250.7872
    CHARGE:  cpu time      0.1448: real time      0.1456
    --------------------------------------------
      LOOP:  cpu time    501.4126: real time    503.3427

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9128131E-05  (-0.3443052E-05)
 number of electron      15.0000000 magnetization      -0.0000100
 augmentation part       -0.0011516 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.00236460
  -Hartree energ DENC   =      -708.62364002
  -exchange      EXHF   =        33.32945165
  -V(xc)+E(xc)   XCENC  =       -83.53514094
  PAW double counting   =    101666.56518314  -101565.61203628
  entropy T*S    EENTRO =         0.00145306
  eigenvalues    EBANDS =       -34.59928594
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89032259 eV

  energy without entropy =      -13.89177565  energy(sigma->0) =      -13.89080694
  exchange ACFDT corr.  =        -0.00229297  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8748


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8144       2 -69.7036       3 -69.7534       4 -69.6971       5 -69.8086
 
 
 
 E-fermi :   3.2550     XC(G=0):  -5.1129     alpha+bet : -8.9779

 Fermi energy:         3.2549712066

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8882      1.00000
      2      -9.9022      1.00000
      3      -8.5500      1.00000
      4      -6.7202      1.00000
      5      -4.2456      1.00000
      6      -1.5057      1.00000
      7       1.7720      1.00000
      8       4.6590     -0.00000
      9       5.3552     -0.00000
     10       7.9081     -0.00000
     11       8.0014     -0.00000
     12      11.8847      0.00000
     13      12.2044      0.00000
     14      16.0608      0.00000
     15      16.2698      0.00000
     16      16.5753      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6405      1.00000
      2      -9.6539      1.00000
      3      -8.3004      1.00000
      4      -6.4689      1.00000
      5      -3.9889      1.00000
      6      -1.2550      1.00000
      7       2.0262      1.00000
      8       4.8773     -0.00000
      9       5.5629     -0.00000
     10       8.1075     -0.00000
     11       8.1971     -0.00000
     12      12.0235      0.00000
     13      12.3011      0.00000
     14      12.8278      0.00000
     15      13.6337      0.00000
     16      14.1826      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6405      1.00000
      2      -9.6539      1.00000
      3      -8.3004      1.00000
      4      -6.4689      1.00000
      5      -3.9889      1.00000
      6      -1.2550      1.00000
      7       2.0262      1.00000
      8       4.8773     -0.00000
      9       5.5629     -0.00000
     10       8.1075     -0.00000
     11       8.1971     -0.00000
     12      12.0234      0.00000
     13      12.3010      0.00000
     14      12.8277      0.00000
     15      13.6365      0.00000
     16      14.2907      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6405      1.00000
      2      -9.6539      1.00000
      3      -8.3004      1.00000
      4      -6.4689      1.00000
      5      -3.9889      1.00000
      6      -1.2550      1.00000
      7       2.0262      1.00000
      8       4.8773     -0.00000
      9       5.5629     -0.00000
     10       8.1075     -0.00000
     11       8.1971     -0.00000
     12      12.0235      0.00000
     13      12.3009      0.00000
     14      12.8277      0.00000
     15      13.6349      0.00000
     16      14.5112      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8974      1.00000
      2      -8.9086      1.00000
      3      -7.5513      1.00000
      4      -5.7153      1.00000
      5      -3.2219      1.00000
      6      -0.5064      1.00000
      7       2.7613      1.00133
      8       5.5031     -0.00000
      9       6.1767     -0.00000
     10       8.3846     -0.00000
     11       8.7433      0.00000
     12       9.2804      0.00000
     13       9.7584      0.00000
     14      10.8312      0.00000
     15      12.3206      0.00000
     16      12.6450      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8974      1.00000
      2      -8.9086      1.00000
      3      -7.5513      1.00000
      4      -5.7153      1.00000
      5      -3.2219      1.00000
      6      -0.5064      1.00000
      7       2.7613      1.00133
      8       5.5031     -0.00000
      9       6.1767     -0.00000
     10       8.3846     -0.00000
     11       8.7433      0.00000
     12       9.2804      0.00000
     13       9.7586      0.00000
     14      10.8312      0.00000
     15      12.6035      0.00000
     16      12.7934      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8974      1.00000
      2      -8.9086      1.00000
      3      -7.5513      1.00000
      4      -5.7154      1.00000
      5      -3.2219      1.00000
      6      -0.5064      1.00000
      7       2.7613      1.00133
      8       5.5031     -0.00000
      9       6.1767     -0.00000
     10       8.3846     -0.00000
     11       8.7433      0.00000
     12       9.2804      0.00000
     13       9.7583      0.00000
     14      10.8312      0.00000
     15      12.2944      0.00000
     16      12.6291      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6580      1.00000
      2      -7.6650      1.00000
      3      -6.3015      1.00000
      4      -4.4610      1.00000
      5      -1.9561      1.00000
      6       0.7159      1.00000
      7       3.7617     -0.00099
      8       5.0230     -0.00000
      9       6.0054     -0.00000
     10       6.7046     -0.00000
     11       7.1858     -0.00000
     12       7.3426     -0.00000
     13       8.7945      0.00000
     14       9.7202      0.00000
     15       9.9643      0.00000
     16      11.3651      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6580      1.00000
      2      -7.6650      1.00000
      3      -6.3015      1.00000
      4      -4.4610      1.00000
      5      -1.9561      1.00000
      6       0.7159      1.00000
      7       3.7617     -0.00099
      8       5.0230     -0.00000
      9       6.0054     -0.00000
     10       6.7046     -0.00000
     11       7.1858     -0.00000
     12       7.3426     -0.00000
     13       8.7945      0.00000
     14       9.7192      0.00000
     15       9.9634      0.00000
     16      10.8750      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6580      1.00000
      2      -7.6650      1.00000
      3      -6.3015      1.00000
      4      -4.4610      1.00000
      5      -1.9561      1.00000
      6       0.7159      1.00000
      7       3.7617     -0.00099
      8       5.0230     -0.00000
      9       6.0054     -0.00000
     10       6.7046     -0.00000
     11       7.1858     -0.00000
     12       7.3426     -0.00000
     13       8.7945      0.00000
     14       9.7193      0.00000
     15       9.9633      0.00000
     16      10.8764      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9195      1.00000
      2      -5.9200      1.00000
      3      -4.5499      1.00000
      4      -2.7154      1.00000
      5      -0.2743      1.00000
      6       1.1955      1.00000
      7       2.1204      1.00000
      8       2.8822      1.01212
      9       3.7973     -0.00043
     10       5.4601     -0.00000
     11       5.7220     -0.00000
     12       7.7268     -0.00000
     13       8.1917     -0.00000
     14       8.6811     -0.00000
     15       9.9784      0.00000
     16      11.1242      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9195      1.00000
      2      -5.9200      1.00000
      3      -4.5499      1.00000
      4      -2.7154      1.00000
      5      -0.2743      1.00000
      6       1.1955      1.00000
      7       2.1204      1.00000
      8       2.8822      1.01212
      9       3.7973     -0.00043
     10       5.4601     -0.00000
     11       5.7220     -0.00000
     12       7.7268     -0.00000
     13       8.1917     -0.00000
     14       8.6811     -0.00000
     15      10.0583      0.00000
     16      10.9996      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9195      1.00000
      2      -5.9200      1.00000
      3      -4.5499      1.00000
      4      -2.7154      1.00000
      5      -0.2743      1.00000
      6       1.1955      1.00000
      7       2.1204      1.00000
      8       2.8822      1.01212
      9       3.7973     -0.00043
     10       5.4601     -0.00000
     11       5.7220     -0.00000
     12       7.7268     -0.00000
     13       8.1917     -0.00000
     14       8.6811     -0.00000
     15       9.9665      0.00000
     16      10.9274      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6781      1.00000
      2      -3.6738      1.00000
      3      -2.3174      1.00000
      4      -1.9462      1.00000
      5      -1.0409      1.00000
      6      -0.5268      1.00000
      7       0.5973      1.00000
      8       2.1824      1.00000
      9       2.5836      1.00001
     10       4.6664     -0.00000
     11       4.8740     -0.00000
     12       7.1615     -0.00000
     13       7.6511     -0.00000
     14       9.7893      0.00000
     15      10.0004      0.00000
     16      10.5025      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6781      1.00000
      2      -3.6738      1.00000
      3      -2.3174      1.00000
      4      -1.9462      1.00000
      5      -1.0409      1.00000
      6      -0.5268      1.00000
      7       0.5973      1.00000
      8       2.1823      1.00000
      9       2.5836      1.00001
     10       4.6664     -0.00000
     11       4.8740     -0.00000
     12       7.1615     -0.00000
     13       7.6511     -0.00000
     14       9.7845      0.00000
     15       9.9982      0.00000
     16      10.5065      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6781      1.00000
      2      -3.6738      1.00000
      3      -2.3174      1.00000
      4      -1.9462      1.00000
      5      -1.0409      1.00000
      6      -0.5268      1.00000
      7       0.5973      1.00000
      8       2.1824      1.00000
      9       2.5835      1.00001
     10       4.6664     -0.00000
     11       4.8740     -0.00000
     12       7.1615     -0.00000
     13       7.6511     -0.00000
     14       9.7861      0.00000
     15       9.9893      0.00000
     16      10.5061      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1451      1.00000
      2      -9.1571      1.00000
      3      -7.8010      1.00000
      4      -5.9665      1.00000
      5      -3.4771      1.00000
      6      -0.7551      1.00000
      7       2.5217      1.00000
      8       5.3031     -0.00000
      9       5.9749     -0.00000
     10       8.4868     -0.00000
     11       8.5513     -0.00000
     12      10.9770      0.00000
     13      11.0194      0.00000
     14      11.5650      0.00000
     15      11.7414      0.00000
     16      12.6377      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1451      1.00000
      2      -9.1571      1.00000
      3      -7.8010      1.00000
      4      -5.9665      1.00000
      5      -3.4771      1.00000
      6      -0.7551      1.00000
      7       2.5217      1.00000
      8       5.3031     -0.00000
      9       5.9749     -0.00000
     10       8.4868     -0.00000
     11       8.5513     -0.00000
     12      10.9745      0.00000
     13      11.0217      0.00000
     14      11.5683      0.00000
     15      11.7918      0.00000
     16      12.6097      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1451      1.00000
      2      -9.1571      1.00000
      3      -7.8010      1.00000
      4      -5.9665      1.00000
      5      -3.4771      1.00000
      6      -0.7551      1.00000
      7       2.5217      1.00000
      8       5.3031     -0.00000
      9       5.9749     -0.00000
     10       8.4868     -0.00000
     11       8.5513     -0.00000
     12      10.9741      0.00000
     13      11.0216      0.00000
     14      11.5714      0.00000
     15      11.7656      0.00000
     16      12.6168      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1539      1.00000
      2      -8.1627      1.00000
      3      -6.8016      1.00000
      4      -4.9626      1.00000
      5      -2.4601      1.00000
      6       0.2343      1.00000
      7       3.4468     -0.02028
      8       5.9964     -0.00000
      9       6.7208     -0.00000
     10       7.2848     -0.00000
     11       7.9543     -0.00000
     12       8.9614      0.00000
     13       9.1839      0.00000
     14       9.5895      0.00000
     15       9.8141      0.00000
     16      10.2832      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1539      1.00000
      2      -8.1627      1.00000
      3      -6.8016      1.00000
      4      -4.9626      1.00000
      5      -2.4601      1.00000
      6       0.2343      1.00000
      7       3.4468     -0.02028
      8       5.9964     -0.00000
      9       6.7208     -0.00000
     10       7.2848     -0.00000
     11       7.9543     -0.00000
     12       8.9617      0.00000
     13       9.1839      0.00000
     14       9.5922      0.00000
     15       9.8125      0.00000
     16      10.2891      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1539      1.00000
      2      -8.1627      1.00000
      3      -6.8016      1.00000
      4      -4.9626      1.00000
      5      -2.4601      1.00000
      6       0.2343      1.00000
      7       3.4468     -0.02029
      8       5.9964     -0.00000
      9       6.7208     -0.00000
     10       7.2848     -0.00000
     11       7.9543     -0.00000
     12       8.9613      0.00000
     13       9.1839      0.00000
     14       9.5898      0.00000
     15       9.8150      0.00000
     16      10.2958      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1539      1.00000
      2      -8.1627      1.00000
      3      -6.8016      1.00000
      4      -4.9626      1.00000
      5      -2.4601      1.00000
      6       0.2343      1.00000
      7       3.4468     -0.02029
      8       5.9964     -0.00000
      9       6.7208     -0.00000
     10       7.2848     -0.00000
     11       7.9543     -0.00000
     12       8.9614      0.00000
     13       9.1839      0.00000
     14       9.5904      0.00000
     15       9.8132      0.00000
     16      10.2820      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1539      1.00000
      2      -8.1627      1.00000
      3      -6.8016      1.00000
      4      -4.9626      1.00000
      5      -2.4601      1.00000
      6       0.2343      1.00000
      7       3.4468     -0.02029
      8       5.9964     -0.00000
      9       6.7208     -0.00000
     10       7.2848     -0.00000
     11       7.9543     -0.00000
     12       8.9624      0.00000
     13       9.1841      0.00000
     14       9.5909      0.00000
     15       9.8127      0.00000
     16      10.3127      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1539      1.00000
      2      -8.1627      1.00000
      3      -6.8016      1.00000
      4      -4.9626      1.00000
      5      -2.4601      1.00000
      6       0.2343      1.00000
      7       3.4468     -0.02028
      8       5.9964     -0.00000
      9       6.7208     -0.00000
     10       7.2848     -0.00000
     11       7.9543     -0.00000
     12       8.9614      0.00000
     13       9.1839      0.00000
     14       9.5897      0.00000
     15       9.8133      0.00000
     16      10.2837      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6649      1.00000
      2      -6.6685      1.00000
      3      -5.3006      1.00000
      4      -3.4609      1.00000
      5      -0.9649      1.00000
      6       1.6231      1.00000
      7       3.1818      0.78221
      8       4.2566     -0.00000
      9       5.1511     -0.00000
     10       5.6280     -0.00000
     11       7.1510     -0.00000
     12       7.4978     -0.00000
     13       8.0379     -0.00000
     14       8.4958     -0.00000
     15       9.0557      0.00000
     16       9.6618      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6649      1.00000
      2      -6.6685      1.00000
      3      -5.3006      1.00000
      4      -3.4609      1.00000
      5      -0.9649      1.00000
      6       1.6231      1.00000
      7       3.1818      0.78223
      8       4.2566     -0.00000
      9       5.1511     -0.00000
     10       5.6280     -0.00000
     11       7.1510     -0.00000
     12       7.4978     -0.00000
     13       8.0376     -0.00000
     14       8.4945     -0.00000
     15       9.0558      0.00000
     16       9.6569      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6649      1.00000
      2      -6.6685      1.00000
      3      -5.3006      1.00000
      4      -3.4609      1.00000
      5      -0.9649      1.00000
      6       1.6231      1.00000
      7       3.1818      0.78221
      8       4.2566     -0.00000
      9       5.1511     -0.00000
     10       5.6280     -0.00000
     11       7.1510     -0.00000
     12       7.4978     -0.00000
     13       8.0376     -0.00000
     14       8.4952     -0.00000
     15       9.0574      0.00000
     16       9.6581      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6649      1.00000
      2      -6.6685      1.00000
      3      -5.3006      1.00000
      4      -3.4609      1.00000
      5      -0.9649      1.00000
      6       1.6231      1.00000
      7       3.1818      0.78221
      8       4.2566     -0.00000
      9       5.1511     -0.00000
     10       5.6280     -0.00000
     11       7.1510     -0.00000
     12       7.4978     -0.00000
     13       8.0377     -0.00000
     14       8.4952     -0.00000
     15       9.0569      0.00000
     16       9.6582      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6649      1.00000
      2      -6.6685      1.00000
      3      -5.3006      1.00000
      4      -3.4609      1.00000
      5      -0.9649      1.00000
      6       1.6231      1.00000
      7       3.1818      0.78221
      8       4.2566     -0.00000
      9       5.1511     -0.00000
     10       5.6280     -0.00000
     11       7.1510     -0.00000
     12       7.4978     -0.00000
     13       8.0375     -0.00000
     14       8.4946     -0.00000
     15       9.0552      0.00000
     16       9.6807      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6649      1.00000
      2      -6.6685      1.00000
      3      -5.3006      1.00000
      4      -3.4609      1.00000
      5      -0.9649      1.00000
      6       1.6231      1.00000
      7       3.1818      0.78223
      8       4.2566     -0.00000
      9       5.1511     -0.00000
     10       5.6280     -0.00000
     11       7.1510     -0.00000
     12       7.4978     -0.00000
     13       8.0375     -0.00000
     14       8.4943     -0.00000
     15       9.0564      0.00000
     16       9.8469      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6742      1.00000
      2      -4.6715      1.00000
      3      -3.3017      1.00000
      4      -1.4984      1.00000
      5      -0.2549      1.00000
      6       0.5000      1.00000
      7       1.3500      1.00000
      8       2.4363      1.00000
      9       3.7917     -0.00049
     10       4.0856     -0.00000
     11       6.2537     -0.00000
     12       6.7238     -0.00000
     13       7.7179     -0.00000
     14       8.5049     -0.00000
     15       9.0599      0.00000
     16       9.6935      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6742      1.00000
      2      -4.6715      1.00000
      3      -3.3017      1.00000
      4      -1.4984      1.00000
      5      -0.2549      1.00000
      6       0.5000      1.00000
      7       1.3500      1.00000
      8       2.4363      1.00000
      9       3.7917     -0.00049
     10       4.0856     -0.00000
     11       6.2537     -0.00000
     12       6.7238     -0.00000
     13       7.7176     -0.00000
     14       8.4739     -0.00000
     15       9.2236      0.00000
     16       9.7245      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6742      1.00000
      2      -4.6715      1.00000
      3      -3.3017      1.00000
      4      -1.4984      1.00000
      5      -0.2549      1.00000
      6       0.5000      1.00000
      7       1.3500      1.00000
      8       2.4363      1.00000
      9       3.7917     -0.00049
     10       4.0856     -0.00000
     11       6.2537     -0.00000
     12       6.7238     -0.00000
     13       7.7237     -0.00000
     14       8.4668     -0.00000
     15       8.9626      0.00000
     16       9.4762      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6742      1.00000
      2      -4.6715      1.00000
      3      -3.3017      1.00000
      4      -1.4984      1.00000
      5      -0.2549      1.00000
      6       0.5000      1.00000
      7       1.3500      1.00000
      8       2.4363      1.00000
      9       3.7917     -0.00049
     10       4.0856     -0.00000
     11       6.2537     -0.00000
     12       6.7238     -0.00000
     13       7.7200     -0.00000
     14       8.4990     -0.00000
     15       8.9606      0.00000
     16       9.6300      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6742      1.00000
      2      -4.6715      1.00000
      3      -3.3017      1.00000
      4      -1.4984      1.00000
      5      -0.2549      1.00000
      6       0.5000      1.00000
      7       1.3500      1.00000
      8       2.4363      1.00000
      9       3.7917     -0.00049
     10       4.0856     -0.00000
     11       6.2537     -0.00000
     12       6.7238     -0.00000
     13       7.7176     -0.00000
     14       8.5716     -0.00000
     15       9.2707      0.00000
     16       9.6251      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6742      1.00000
      2      -4.6715      1.00000
      3      -3.3017      1.00000
      4      -1.4984      1.00000
      5      -0.2549      1.00000
      6       0.5000      1.00000
      7       1.3500      1.00000
      8       2.4363      1.00000
      9       3.7917     -0.00049
     10       4.0856     -0.00000
     11       6.2537     -0.00000
     12       6.7238     -0.00000
     13       7.7185     -0.00000
     14       8.4667     -0.00000
     15       8.9644      0.00000
     16       9.4210      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1942      1.00000
      2      -3.1707      1.00000
      3      -2.1901      1.00000
      4      -2.1833      1.00000
      5      -1.0584      1.00000
      6      -0.6688      1.00000
      7       0.8159      1.00000
      8       1.5751      1.00000
      9       3.5914     -0.01934
     10       3.7444     -0.00145
     11       5.8272     -0.00000
     12       6.2197     -0.00000
     13       7.3777     -0.00000
     14       8.2024     -0.00000
     15       9.0488      0.00000
     16       9.3776      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1942      1.00000
      2      -3.1707      1.00000
      3      -2.1901      1.00000
      4      -2.1833      1.00000
      5      -1.0584      1.00000
      6      -0.6688      1.00000
      7       0.8159      1.00000
      8       1.5751      1.00000
      9       3.5914     -0.01934
     10       3.7444     -0.00145
     11       5.8272     -0.00000
     12       6.2197     -0.00000
     13       7.3778     -0.00000
     14       8.2022     -0.00000
     15       9.0391      0.00000
     16       9.3068      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1942      1.00000
      2      -3.1707      1.00000
      3      -2.1901      1.00000
      4      -2.1833      1.00000
      5      -1.0584      1.00000
      6      -0.6688      1.00000
      7       0.8159      1.00000
      8       1.5751      1.00000
      9       3.5914     -0.01934
     10       3.7444     -0.00145
     11       5.8272     -0.00000
     12       6.2197     -0.00000
     13       7.3777     -0.00000
     14       8.2020     -0.00000
     15       9.0398      0.00000
     16       9.3169      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9131      1.00000
      2      -6.9179      1.00000
      3      -5.5510      1.00000
      4      -3.7108      1.00000
      5      -1.2081      1.00000
      6       1.4332      1.00000
      7       4.3348     -0.00000
      8       5.4644     -0.00000
      9       5.8682     -0.00000
     10       6.5227     -0.00000
     11       6.8387     -0.00000
     12       7.3026     -0.00000
     13       7.7892     -0.00000
     14       7.8891     -0.00000
     15       8.0361     -0.00000
     16       9.4673      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9131      1.00000
      2      -6.9179      1.00000
      3      -5.5510      1.00000
      4      -3.7108      1.00000
      5      -1.2081      1.00000
      6       1.4332      1.00000
      7       4.3348     -0.00000
      8       5.4644     -0.00000
      9       5.8682     -0.00000
     10       6.5227     -0.00000
     11       6.8387     -0.00000
     12       7.3026     -0.00000
     13       7.7893     -0.00000
     14       7.8890     -0.00000
     15       8.0361     -0.00000
     16       9.6627      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9131      1.00000
      2      -6.9179      1.00000
      3      -5.5510      1.00000
      4      -3.7108      1.00000
      5      -1.2081      1.00000
      6       1.4332      1.00000
      7       4.3348     -0.00000
      8       5.4645     -0.00000
      9       5.8682     -0.00000
     10       6.5227     -0.00000
     11       6.8387     -0.00000
     12       7.3026     -0.00000
     13       7.7893     -0.00000
     14       7.8893     -0.00000
     15       8.0361     -0.00000
     16       9.4920      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1714      1.00000
      2      -5.1711      1.00000
      3      -3.7995      1.00000
      4      -1.9742      1.00000
      5       0.4400      1.00000
      6       1.9229      1.00000
      7       2.7967      1.00281
      8       3.5390     -0.03097
      9       4.4576     -0.00000
     10       4.6148     -0.00000
     11       5.5220     -0.00000
     12       6.0683     -0.00000
     13       6.6661     -0.00000
     14       7.1817     -0.00000
     15       8.6118     -0.00000
     16       9.0101      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1714      1.00000
      2      -5.1711      1.00000
      3      -3.7995      1.00000
      4      -1.9742      1.00000
      5       0.4400      1.00000
      6       1.9229      1.00000
      7       2.7967      1.00281
      8       3.5390     -0.03097
      9       4.4576     -0.00000
     10       4.6148     -0.00000
     11       5.5220     -0.00000
     12       6.0683     -0.00000
     13       6.6663     -0.00000
     14       7.1771     -0.00000
     15       8.5137     -0.00000
     16       8.9023      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1714      1.00000
      2      -5.1711      1.00000
      3      -3.7995      1.00000
      4      -1.9742      1.00000
      5       0.4400      1.00000
      6       1.9229      1.00000
      7       2.7967      1.00281
      8       3.5390     -0.03097
      9       4.4576     -0.00000
     10       4.6148     -0.00000
     11       5.5220     -0.00000
     12       6.0683     -0.00000
     13       6.6661     -0.00000
     14       7.1771     -0.00000
     15       8.4787     -0.00000
     16       8.8208      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1714      1.00000
      2      -5.1711      1.00000
      3      -3.7995      1.00000
      4      -1.9742      1.00000
      5       0.4400      1.00000
      6       1.9229      1.00000
      7       2.7967      1.00281
      8       3.5390     -0.03097
      9       4.4576     -0.00000
     10       4.6148     -0.00000
     11       5.5220     -0.00000
     12       6.0683     -0.00000
     13       6.6661     -0.00000
     14       7.1787     -0.00000
     15       8.5185     -0.00000
     16       8.8756      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1714      1.00000
      2      -5.1711      1.00000
      3      -3.7995      1.00000
      4      -1.9742      1.00000
      5       0.4400      1.00000
      6       1.9229      1.00000
      7       2.7967      1.00281
      8       3.5390     -0.03097
      9       4.4576     -0.00000
     10       4.6148     -0.00000
     11       5.5220     -0.00000
     12       6.0683     -0.00000
     13       6.6661     -0.00000
     14       7.1776     -0.00000
     15       8.4741     -0.00000
     16       9.0434      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1714      1.00000
      2      -5.1711      1.00000
      3      -3.7995      1.00000
      4      -1.9742      1.00000
      5       0.4400      1.00000
      6       1.9229      1.00000
      7       2.7967      1.00281
      8       3.5390     -0.03097
      9       4.4576     -0.00000
     10       4.6148     -0.00000
     11       5.5220     -0.00000
     12       6.0683     -0.00000
     13       6.6661     -0.00000
     14       7.1772     -0.00000
     15       8.6631     -0.00000
     16       9.1817      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9256      1.00000
      2      -2.9259      1.00000
      3      -1.5752      1.00000
      4      -1.1938      1.00000
      5      -0.3089      1.00000
      6       0.1912      1.00000
      7       1.3238      1.00000
      8       2.8089      1.00355
      9       3.1744      0.81067
     10       4.0886     -0.00000
     11       4.8491     -0.00000
     12       5.6142     -0.00000
     13       5.9071     -0.00000
     14       6.8001     -0.00000
     15       7.9348     -0.00000
     16       8.3126     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9256      1.00000
      2      -2.9259      1.00000
      3      -1.5752      1.00000
      4      -1.1938      1.00000
      5      -0.3089      1.00000
      6       0.1912      1.00000
      7       1.3238      1.00000
      8       2.8089      1.00355
      9       3.1745      0.81066
     10       4.0886     -0.00000
     11       4.8491     -0.00000
     12       5.6142     -0.00000
     13       5.9071     -0.00000
     14       6.8001     -0.00000
     15       7.9408     -0.00000
     16       8.3834     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9256      1.00000
      2      -2.9259      1.00000
      3      -1.5752      1.00000
      4      -1.1938      1.00000
      5      -0.3089      1.00000
      6       0.1912      1.00000
      7       1.3238      1.00000
      8       2.8089      1.00355
      9       3.1744      0.81072
     10       4.0886     -0.00000
     11       4.8491     -0.00000
     12       5.6142     -0.00000
     13       5.9071     -0.00000
     14       6.8001     -0.00000
     15       7.9258     -0.00000
     16       8.4236     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9256      1.00000
      2      -2.9259      1.00000
      3      -1.5752      1.00000
      4      -1.1938      1.00000
      5      -0.3089      1.00000
      6       0.1912      1.00000
      7       1.3238      1.00000
      8       2.8089      1.00355
      9       3.1745      0.81067
     10       4.0886     -0.00000
     11       4.8491     -0.00000
     12       5.6142     -0.00000
     13       5.9071     -0.00000
     14       6.8001     -0.00000
     15       7.9360     -0.00000
     16       8.3487     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9256      1.00000
      2      -2.9259      1.00000
      3      -1.5752      1.00000
      4      -1.1938      1.00000
      5      -0.3089      1.00000
      6       0.1912      1.00000
      7       1.3238      1.00000
      8       2.8089      1.00355
      9       3.1744      0.81071
     10       4.0886     -0.00000
     11       4.8491     -0.00000
     12       5.6142     -0.00000
     13       5.9071     -0.00000
     14       6.8001     -0.00000
     15       8.0576     -0.00000
     16       8.2780     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9256      1.00000
      2      -2.9259      1.00000
      3      -1.5752      1.00000
      4      -1.1938      1.00000
      5      -0.3089      1.00000
      6       0.1912      1.00000
      7       1.3238      1.00000
      8       2.8089      1.00355
      9       3.1745      0.81067
     10       4.0886     -0.00000
     11       4.8491     -0.00000
     12       5.6142     -0.00000
     13       5.9071     -0.00000
     14       6.8001     -0.00000
     15       7.9336     -0.00000
     16       8.4450     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1733      1.00000
      2      -3.1739      1.00000
      3      -1.8111      1.00000
      4      -0.0655      1.00000
      5       1.2157      1.00000
      6       1.2291      1.00000
      7       1.7900      1.00000
      8       2.2034      1.00000
      9       2.9429      1.02483
     10       3.4608     -0.02789
     11       4.2171     -0.00000
     12       5.3033     -0.00000
     13       5.3498     -0.00000
     14       6.0106     -0.00000
     15       7.8778     -0.00000
     16       8.1893     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1733      1.00000
      2      -3.1739      1.00000
      3      -1.8111      1.00000
      4      -0.0655      1.00000
      5       1.2157      1.00000
      6       1.2291      1.00000
      7       1.7900      1.00000
      8       2.2034      1.00000
      9       2.9429      1.02483
     10       3.4608     -0.02788
     11       4.2171     -0.00000
     12       5.3033     -0.00000
     13       5.3498     -0.00000
     14       6.0105     -0.00000
     15       7.8981     -0.00000
     16       7.9439     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1733      1.00000
      2      -3.1739      1.00000
      3      -1.8111      1.00000
      4      -0.0655      1.00000
      5       1.2157      1.00000
      6       1.2291      1.00000
      7       1.7900      1.00000
      8       2.2034      1.00000
      9       2.9430      1.02483
     10       3.4608     -0.02789
     11       4.2171     -0.00000
     12       5.3033     -0.00000
     13       5.3498     -0.00000
     14       6.0105     -0.00000
     15       7.8979     -0.00000
     16       7.9712     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6938      1.00000
      2      -1.6670      1.00000
      3      -0.7295      1.00000
      4      -0.6806      1.00000
      5       0.3927      1.00000
      6       0.7550      1.00000
      7       1.0210      1.00000
      8       1.8010      1.00000
      9       2.3266      1.00000
     10       2.5906      1.00001
     11       3.9152     -0.00002
     12       5.1980     -0.00000
     13       5.4426     -0.00000
     14       5.6002     -0.00000
     15       7.3042     -0.00000
     16       7.6352     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6938      1.00000
      2      -1.6670      1.00000
      3      -0.7295      1.00000
      4      -0.6806      1.00000
      5       0.3927      1.00000
      6       0.7550      1.00000
      7       1.0210      1.00000
      8       1.8010      1.00000
      9       2.3266      1.00000
     10       2.5906      1.00001
     11       3.9152     -0.00002
     12       5.1980     -0.00000
     13       5.4426     -0.00000
     14       5.6002     -0.00000
     15       7.3169     -0.00000
     16       7.7036     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6938      1.00000
      2      -1.6670      1.00000
      3      -0.7295      1.00000
      4      -0.6807      1.00000
      5       0.3927      1.00000
      6       0.7550      1.00000
      7       1.0210      1.00000
      8       1.8010      1.00000
      9       2.3266      1.00000
     10       2.5906      1.00001
     11       3.9152     -0.00002
     12       5.1980     -0.00000
     13       5.4426     -0.00000
     14       5.6003     -0.00000
     15       7.3044     -0.00000
     16       7.6792     -0.00000
 Fermi energy:         3.2549712066

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8882      1.00000
      2      -9.9023      1.00000
      3      -8.5500      1.00000
      4      -6.7202      1.00000
      5      -4.2456      1.00000
      6      -1.5057      1.00000
      7       1.7720      1.00000
      8       4.6590     -0.00000
      9       5.3552     -0.00000
     10       7.9081     -0.00000
     11       8.0014     -0.00000
     12      11.8847      0.00000
     13      12.2044      0.00000
     14      16.0732      0.00000
     15      16.2211      0.00000
     16      16.5823      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6405      1.00000
      2      -9.6539      1.00000
      3      -8.3004      1.00000
      4      -6.4689      1.00000
      5      -3.9889      1.00000
      6      -1.2550      1.00000
      7       2.0262      1.00000
      8       4.8773     -0.00000
      9       5.5629     -0.00000
     10       8.1075     -0.00000
     11       8.1971     -0.00000
     12      12.0235      0.00000
     13      12.3011      0.00000
     14      12.8278      0.00000
     15      13.6348      0.00000
     16      14.4003      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6405      1.00000
      2      -9.6539      1.00000
      3      -8.3004      1.00000
      4      -6.4689      1.00000
      5      -3.9889      1.00000
      6      -1.2550      1.00000
      7       2.0262      1.00000
      8       4.8773     -0.00000
      9       5.5629     -0.00000
     10       8.1075     -0.00000
     11       8.1971     -0.00000
     12      12.0235      0.00000
     13      12.3011      0.00000
     14      12.8278      0.00000
     15      13.6337      0.00000
     16      14.3038      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6405      1.00000
      2      -9.6539      1.00000
      3      -8.3004      1.00000
      4      -6.4689      1.00000
      5      -3.9889      1.00000
      6      -1.2550      1.00000
      7       2.0262      1.00000
      8       4.8773     -0.00000
      9       5.5629     -0.00000
     10       8.1075     -0.00000
     11       8.1971     -0.00000
     12      12.0235      0.00000
     13      12.3009      0.00000
     14      12.8277      0.00000
     15      13.6345      0.00000
     16      14.3298      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8974      1.00000
      2      -8.9086      1.00000
      3      -7.5513      1.00000
      4      -5.7154      1.00000
      5      -3.2219      1.00000
      6      -0.5064      1.00000
      7       2.7613      1.00133
      8       5.5031     -0.00000
      9       6.1767     -0.00000
     10       8.3846     -0.00000
     11       8.7433      0.00000
     12       9.2804      0.00000
     13       9.7584      0.00000
     14      10.8312      0.00000
     15      12.2954      0.00000
     16      12.7034      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8974      1.00000
      2      -8.9086      1.00000
      3      -7.5513      1.00000
      4      -5.7154      1.00000
      5      -3.2219      1.00000
      6      -0.5064      1.00000
      7       2.7613      1.00133
      8       5.5031     -0.00000
      9       6.1767     -0.00000
     10       8.3846     -0.00000
     11       8.7433      0.00000
     12       9.2804      0.00000
     13       9.7583      0.00000
     14      10.8312      0.00000
     15      12.2958      0.00000
     16      12.6276      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8974      1.00000
      2      -8.9086      1.00000
      3      -7.5513      1.00000
      4      -5.7154      1.00000
      5      -3.2219      1.00000
      6      -0.5064      1.00000
      7       2.7613      1.00133
      8       5.5031     -0.00000
      9       6.1767     -0.00000
     10       8.3846     -0.00000
     11       8.7433      0.00000
     12       9.2804      0.00000
     13       9.7583      0.00000
     14      10.8312      0.00000
     15      12.2940      0.00000
     16      12.6255      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6580      1.00000
      2      -7.6650      1.00000
      3      -6.3015      1.00000
      4      -4.4610      1.00000
      5      -1.9561      1.00000
      6       0.7159      1.00000
      7       3.7617     -0.00099
      8       5.0230     -0.00000
      9       6.0054     -0.00000
     10       6.7046     -0.00000
     11       7.1858     -0.00000
     12       7.3426     -0.00000
     13       8.7945      0.00000
     14       9.7191      0.00000
     15       9.9631      0.00000
     16      10.8809      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6580      1.00000
      2      -7.6650      1.00000
      3      -6.3015      1.00000
      4      -4.4610      1.00000
      5      -1.9561      1.00000
      6       0.7159      1.00000
      7       3.7617     -0.00099
      8       5.0230     -0.00000
      9       6.0054     -0.00000
     10       6.7046     -0.00000
     11       7.1858     -0.00000
     12       7.3426     -0.00000
     13       8.7945      0.00000
     14       9.7192      0.00000
     15       9.9634      0.00000
     16      10.8749      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6580      1.00000
      2      -7.6650      1.00000
      3      -6.3015      1.00000
      4      -4.4610      1.00000
      5      -1.9561      1.00000
      6       0.7159      1.00000
      7       3.7617     -0.00099
      8       5.0230     -0.00000
      9       6.0054     -0.00000
     10       6.7046     -0.00000
     11       7.1858     -0.00000
     12       7.3426     -0.00000
     13       8.7945      0.00000
     14       9.7194      0.00000
     15       9.9633      0.00000
     16      10.8760      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9195      1.00000
      2      -5.9200      1.00000
      3      -4.5499      1.00000
      4      -2.7154      1.00000
      5      -0.2743      1.00000
      6       1.1955      1.00000
      7       2.1204      1.00000
      8       2.8822      1.01212
      9       3.7973     -0.00043
     10       5.4601     -0.00000
     11       5.7220     -0.00000
     12       7.7268     -0.00000
     13       8.1917     -0.00000
     14       8.6812     -0.00000
     15       9.9665      0.00000
     16      10.9328      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9195      1.00000
      2      -5.9200      1.00000
      3      -4.5499      1.00000
      4      -2.7154      1.00000
      5      -0.2743      1.00000
      6       1.1955      1.00000
      7       2.1204      1.00000
      8       2.8822      1.01212
      9       3.7973     -0.00043
     10       5.4601     -0.00000
     11       5.7220     -0.00000
     12       7.7268     -0.00000
     13       8.1917     -0.00000
     14       8.6811     -0.00000
     15       9.9679      0.00000
     16      10.9546      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9195      1.00000
      2      -5.9200      1.00000
      3      -4.5499      1.00000
      4      -2.7154      1.00000
      5      -0.2743      1.00000
      6       1.1955      1.00000
      7       2.1204      1.00000
      8       2.8822      1.01212
      9       3.7973     -0.00043
     10       5.4601     -0.00000
     11       5.7220     -0.00000
     12       7.7268     -0.00000
     13       8.1917     -0.00000
     14       8.6812     -0.00000
     15       9.9673      0.00000
     16      10.9514      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6781      1.00000
      2      -3.6738      1.00000
      3      -2.3175      1.00000
      4      -1.9462      1.00000
      5      -1.0409      1.00000
      6      -0.5268      1.00000
      7       0.5973      1.00000
      8       2.1823      1.00000
      9       2.5835      1.00001
     10       4.6664     -0.00000
     11       4.8740     -0.00000
     12       7.1615     -0.00000
     13       7.6511     -0.00000
     14       9.7858      0.00000
     15      10.0051      0.00000
     16      10.5048      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6781      1.00000
      2      -3.6738      1.00000
      3      -2.3175      1.00000
      4      -1.9462      1.00000
      5      -1.0409      1.00000
      6      -0.5268      1.00000
      7       0.5973      1.00000
      8       2.1824      1.00000
      9       2.5835      1.00001
     10       4.6664     -0.00000
     11       4.8740     -0.00000
     12       7.1615     -0.00000
     13       7.6511     -0.00000
     14       9.8185      0.00000
     15      10.0700      0.00000
     16      10.4708      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6781      1.00000
      2      -3.6738      1.00000
      3      -2.3175      1.00000
      4      -1.9462      1.00000
      5      -1.0409      1.00000
      6      -0.5268      1.00000
      7       0.5973      1.00000
      8       2.1823      1.00000
      9       2.5836      1.00001
     10       4.6664     -0.00000
     11       4.8740     -0.00000
     12       7.1615     -0.00000
     13       7.6511     -0.00000
     14       9.7876      0.00000
     15       9.9902      0.00000
     16      10.5036      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1451      1.00000
      2      -9.1571      1.00000
      3      -7.8010      1.00000
      4      -5.9665      1.00000
      5      -3.4771      1.00000
      6      -0.7551      1.00000
      7       2.5217      1.00000
      8       5.3031     -0.00000
      9       5.9749     -0.00000
     10       8.4868     -0.00000
     11       8.5513     -0.00000
     12      10.9747      0.00000
     13      11.0231      0.00000
     14      11.5701      0.00000
     15      11.7834      0.00000
     16      12.5930      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1451      1.00000
      2      -9.1571      1.00000
      3      -7.8010      1.00000
      4      -5.9665      1.00000
      5      -3.4771      1.00000
      6      -0.7551      1.00000
      7       2.5217      1.00000
      8       5.3031     -0.00000
      9       5.9749     -0.00000
     10       8.4868     -0.00000
     11       8.5513     -0.00000
     12      10.9737      0.00000
     13      11.0206      0.00000
     14      11.5724      0.00000
     15      11.7362      0.00000
     16      12.5985      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1451      1.00000
      2      -9.1571      1.00000
      3      -7.8010      1.00000
      4      -5.9665      1.00000
      5      -3.4771      1.00000
      6      -0.7551      1.00000
      7       2.5217      1.00000
      8       5.3031     -0.00000
      9       5.9749     -0.00000
     10       8.4868     -0.00000
     11       8.5513     -0.00000
     12      10.9746      0.00000
     13      11.0210      0.00000
     14      11.5699      0.00000
     15      11.7654      0.00000
     16      12.5944      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1539      1.00000
      2      -8.1627      1.00000
      3      -6.8016      1.00000
      4      -4.9626      1.00000
      5      -2.4601      1.00000
      6       0.2343      1.00000
      7       3.4468     -0.02028
      8       5.9964     -0.00000
      9       6.7208     -0.00000
     10       7.2848     -0.00000
     11       7.9543     -0.00000
     12       8.9618      0.00000
     13       9.1842      0.00000
     14       9.5902      0.00000
     15       9.8122      0.00000
     16      10.3800      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1539      1.00000
      2      -8.1627      1.00000
      3      -6.8016      1.00000
      4      -4.9626      1.00000
      5      -2.4601      1.00000
      6       0.2343      1.00000
      7       3.4468     -0.02028
      8       5.9964     -0.00000
      9       6.7208     -0.00000
     10       7.2848     -0.00000
     11       7.9543     -0.00000
     12       8.9618      0.00000
     13       9.1855      0.00000
     14       9.5907      0.00000
     15       9.8167      0.00000
     16      10.3723      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1539      1.00000
      2      -8.1627      1.00000
      3      -6.8016      1.00000
      4      -4.9626      1.00000
      5      -2.4601      1.00000
      6       0.2343      1.00000
      7       3.4468     -0.02028
      8       5.9964     -0.00000
      9       6.7208     -0.00000
     10       7.2848     -0.00000
     11       7.9543     -0.00000
     12       8.9617      0.00000
     13       9.1842      0.00000
     14       9.5906      0.00000
     15       9.8128      0.00000
     16      10.3070      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1539      1.00000
      2      -8.1627      1.00000
      3      -6.8016      1.00000
      4      -4.9626      1.00000
      5      -2.4601      1.00000
      6       0.2343      1.00000
      7       3.4468     -0.02028
      8       5.9964     -0.00000
      9       6.7208     -0.00000
     10       7.2848     -0.00000
     11       7.9543     -0.00000
     12       8.9616      0.00000
     13       9.1841      0.00000
     14       9.5900      0.00000
     15       9.8131      0.00000
     16      10.2885      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1539      1.00000
      2      -8.1627      1.00000
      3      -6.8016      1.00000
      4      -4.9626      1.00000
      5      -2.4601      1.00000
      6       0.2343      1.00000
      7       3.4468     -0.02028
      8       5.9964     -0.00000
      9       6.7208     -0.00000
     10       7.2848     -0.00000
     11       7.9543     -0.00000
     12       8.9614      0.00000
     13       9.1839      0.00000
     14       9.5895      0.00000
     15       9.8136      0.00000
     16      10.2822      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1539      1.00000
      2      -8.1627      1.00000
      3      -6.8016      1.00000
      4      -4.9626      1.00000
      5      -2.4601      1.00000
      6       0.2343      1.00000
      7       3.4468     -0.02028
      8       5.9964     -0.00000
      9       6.7208     -0.00000
     10       7.2848     -0.00000
     11       7.9543     -0.00000
     12       8.9613      0.00000
     13       9.1839      0.00000
     14       9.5895      0.00000
     15       9.8129      0.00000
     16      10.2873      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6649      1.00000
      2      -6.6685      1.00000
      3      -5.3006      1.00000
      4      -3.4609      1.00000
      5      -0.9649      1.00000
      6       1.6231      1.00000
      7       3.1818      0.78227
      8       4.2566     -0.00000
      9       5.1511     -0.00000
     10       5.6280     -0.00000
     11       7.1510     -0.00000
     12       7.4978     -0.00000
     13       8.0377     -0.00000
     14       8.4949     -0.00000
     15       9.0552      0.00000
     16       9.6621      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6649      1.00000
      2      -6.6685      1.00000
      3      -5.3006      1.00000
      4      -3.4609      1.00000
      5      -0.9649      1.00000
      6       1.6231      1.00000
      7       3.1818      0.78227
      8       4.2566     -0.00000
      9       5.1511     -0.00000
     10       5.6280     -0.00000
     11       7.1510     -0.00000
     12       7.4978     -0.00000
     13       8.0375     -0.00000
     14       8.4952     -0.00000
     15       9.0552      0.00000
     16       9.7100      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6649      1.00000
      2      -6.6685      1.00000
      3      -5.3006      1.00000
      4      -3.4609      1.00000
      5      -0.9649      1.00000
      6       1.6231      1.00000
      7       3.1818      0.78227
      8       4.2566     -0.00000
      9       5.1511     -0.00000
     10       5.6280     -0.00000
     11       7.1510     -0.00000
     12       7.4978     -0.00000
     13       8.0375     -0.00000
     14       8.4954     -0.00000
     15       9.0556      0.00000
     16       9.6580      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6649      1.00000
      2      -6.6685      1.00000
      3      -5.3006      1.00000
      4      -3.4609      1.00000
      5      -0.9649      1.00000
      6       1.6231      1.00000
      7       3.1818      0.78227
      8       4.2566     -0.00000
      9       5.1511     -0.00000
     10       5.6280     -0.00000
     11       7.1510     -0.00000
     12       7.4978     -0.00000
     13       8.0375     -0.00000
     14       8.4937     -0.00000
     15       9.0586      0.00000
     16       9.7849      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6649      1.00000
      2      -6.6685      1.00000
      3      -5.3006      1.00000
      4      -3.4609      1.00000
      5      -0.9649      1.00000
      6       1.6231      1.00000
      7       3.1818      0.78227
      8       4.2566     -0.00000
      9       5.1511     -0.00000
     10       5.6280     -0.00000
     11       7.1510     -0.00000
     12       7.4978     -0.00000
     13       8.0375     -0.00000
     14       8.4949     -0.00000
     15       9.0560      0.00000
     16       9.6645      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6649      1.00000
      2      -6.6685      1.00000
      3      -5.3006      1.00000
      4      -3.4609      1.00000
      5      -0.9649      1.00000
      6       1.6231      1.00000
      7       3.1818      0.78227
      8       4.2566     -0.00000
      9       5.1511     -0.00000
     10       5.6280     -0.00000
     11       7.1510     -0.00000
     12       7.4978     -0.00000
     13       8.0376     -0.00000
     14       8.4965     -0.00000
     15       9.0554      0.00000
     16       9.6715      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6742      1.00000
      2      -4.6715      1.00000
      3      -3.3017      1.00000
      4      -1.4984      1.00000
      5      -0.2549      1.00000
      6       0.5000      1.00000
      7       1.3500      1.00000
      8       2.4363      1.00000
      9       3.7917     -0.00049
     10       4.0856     -0.00000
     11       6.2537     -0.00000
     12       6.7238     -0.00000
     13       7.7176     -0.00000
     14       8.5109     -0.00000
     15       9.0303      0.00000
     16       9.6520      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6742      1.00000
      2      -4.6715      1.00000
      3      -3.3017      1.00000
      4      -1.4984      1.00000
      5      -0.2549      1.00000
      6       0.5000      1.00000
      7       1.3500      1.00000
      8       2.4363      1.00000
      9       3.7917     -0.00049
     10       4.0856     -0.00000
     11       6.2537     -0.00000
     12       6.7238     -0.00000
     13       7.7187     -0.00000
     14       8.4750     -0.00000
     15       8.9939      0.00000
     16       9.7080      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6742      1.00000
      2      -4.6715      1.00000
      3      -3.3017      1.00000
      4      -1.4984      1.00000
      5      -0.2549      1.00000
      6       0.5000      1.00000
      7       1.3500      1.00000
      8       2.4363      1.00000
      9       3.7917     -0.00049
     10       4.0856     -0.00000
     11       6.2537     -0.00000
     12       6.7238     -0.00000
     13       7.7176     -0.00000
     14       8.4692     -0.00000
     15       8.9829      0.00000
     16       9.4541      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6742      1.00000
      2      -4.6715      1.00000
      3      -3.3017      1.00000
      4      -1.4984      1.00000
      5      -0.2549      1.00000
      6       0.5000      1.00000
      7       1.3500      1.00000
      8       2.4363      1.00000
      9       3.7917     -0.00049
     10       4.0856     -0.00000
     11       6.2537     -0.00000
     12       6.7238     -0.00000
     13       7.7179     -0.00000
     14       8.4663     -0.00000
     15       9.0858      0.00000
     16       9.4194      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6742      1.00000
      2      -4.6715      1.00000
      3      -3.3017      1.00000
      4      -1.4984      1.00000
      5      -0.2549      1.00000
      6       0.5000      1.00000
      7       1.3500      1.00000
      8       2.4363      1.00000
      9       3.7917     -0.00049
     10       4.0856     -0.00000
     11       6.2537     -0.00000
     12       6.7238     -0.00000
     13       7.7220     -0.00000
     14       8.4666     -0.00000
     15       8.9905      0.00000
     16       9.5709      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6742      1.00000
      2      -4.6715      1.00000
      3      -3.3017      1.00000
      4      -1.4984      1.00000
      5      -0.2549      1.00000
      6       0.5000      1.00000
      7       1.3500      1.00000
      8       2.4363      1.00000
      9       3.7917     -0.00049
     10       4.0856     -0.00000
     11       6.2537     -0.00000
     12       6.7238     -0.00000
     13       7.7178     -0.00000
     14       8.4676     -0.00000
     15       8.9681      0.00000
     16       9.6860      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1942      1.00000
      2      -3.1707      1.00000
      3      -2.1901      1.00000
      4      -2.1833      1.00000
      5      -1.0584      1.00000
      6      -0.6688      1.00000
      7       0.8159      1.00000
      8       1.5751      1.00000
      9       3.5914     -0.01934
     10       3.7444     -0.00145
     11       5.8272     -0.00000
     12       6.2197     -0.00000
     13       7.3777     -0.00000
     14       8.2023     -0.00000
     15       9.0487      0.00000
     16       9.3163      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1942      1.00000
      2      -3.1707      1.00000
      3      -2.1901      1.00000
      4      -2.1833      1.00000
      5      -1.0584      1.00000
      6      -0.6688      1.00000
      7       0.8159      1.00000
      8       1.5751      1.00000
      9       3.5914     -0.01934
     10       3.7444     -0.00145
     11       5.8272     -0.00000
     12       6.2197     -0.00000
     13       7.3778     -0.00000
     14       8.2020     -0.00000
     15       9.0391      0.00000
     16       9.3084      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1942      1.00000
      2      -3.1707      1.00000
      3      -2.1901      1.00000
      4      -2.1833      1.00000
      5      -1.0584      1.00000
      6      -0.6688      1.00000
      7       0.8159      1.00000
      8       1.5751      1.00000
      9       3.5914     -0.01934
     10       3.7444     -0.00145
     11       5.8272     -0.00000
     12       6.2197     -0.00000
     13       7.3778     -0.00000
     14       8.2020     -0.00000
     15       9.0388      0.00000
     16       9.3055      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9131      1.00000
      2      -6.9179      1.00000
      3      -5.5510      1.00000
      4      -3.7108      1.00000
      5      -1.2081      1.00000
      6       1.4332      1.00000
      7       4.3348     -0.00000
      8       5.4644     -0.00000
      9       5.8682     -0.00000
     10       6.5228     -0.00000
     11       6.8387     -0.00000
     12       7.3025     -0.00000
     13       7.7893     -0.00000
     14       7.8890     -0.00000
     15       8.0367     -0.00000
     16       9.8476      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9131      1.00000
      2      -6.9179      1.00000
      3      -5.5510      1.00000
      4      -3.7108      1.00000
      5      -1.2081      1.00000
      6       1.4332      1.00000
      7       4.3348     -0.00000
      8       5.4644     -0.00000
      9       5.8682     -0.00000
     10       6.5228     -0.00000
     11       6.8387     -0.00000
     12       7.3025     -0.00000
     13       7.7889     -0.00000
     14       7.8890     -0.00000
     15       8.0361     -0.00000
     16       9.7505      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9131      1.00000
      2      -6.9179      1.00000
      3      -5.5510      1.00000
      4      -3.7108      1.00000
      5      -1.2081      1.00000
      6       1.4332      1.00000
      7       4.3348     -0.00000
      8       5.4644     -0.00000
      9       5.8682     -0.00000
     10       6.5228     -0.00000
     11       6.8387     -0.00000
     12       7.3025     -0.00000
     13       7.7889     -0.00000
     14       7.8890     -0.00000
     15       8.0361     -0.00000
     16       9.5387      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1714      1.00000
      2      -5.1711      1.00000
      3      -3.7995      1.00000
      4      -1.9742      1.00000
      5       0.4400      1.00000
      6       1.9229      1.00000
      7       2.7966      1.00281
      8       3.5390     -0.03097
      9       4.4576     -0.00000
     10       4.6148     -0.00000
     11       5.5220     -0.00000
     12       6.0683     -0.00000
     13       6.6663     -0.00000
     14       7.1770     -0.00000
     15       8.4687     -0.00000
     16       8.8663      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1714      1.00000
      2      -5.1711      1.00000
      3      -3.7995      1.00000
      4      -1.9742      1.00000
      5       0.4400      1.00000
      6       1.9229      1.00000
      7       2.7966      1.00281
      8       3.5390     -0.03097
      9       4.4575     -0.00000
     10       4.6148     -0.00000
     11       5.5220     -0.00000
     12       6.0682     -0.00000
     13       6.6661     -0.00000
     14       7.1775     -0.00000
     15       8.5925     -0.00000
     16       9.1973      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1714      1.00000
      2      -5.1711      1.00000
      3      -3.7995      1.00000
      4      -1.9742      1.00000
      5       0.4400      1.00000
      6       1.9229      1.00000
      7       2.7966      1.00281
      8       3.5390     -0.03097
      9       4.4576     -0.00000
     10       4.6148     -0.00000
     11       5.5220     -0.00000
     12       6.0683     -0.00000
     13       6.6662     -0.00000
     14       7.1772     -0.00000
     15       8.6105     -0.00000
     16       9.1020      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1714      1.00000
      2      -5.1711      1.00000
      3      -3.7995      1.00000
      4      -1.9742      1.00000
      5       0.4400      1.00000
      6       1.9229      1.00000
      7       2.7966      1.00281
      8       3.5390     -0.03097
      9       4.4576     -0.00000
     10       4.6148     -0.00000
     11       5.5220     -0.00000
     12       6.0683     -0.00000
     13       6.6664     -0.00000
     14       7.1771     -0.00000
     15       8.4757     -0.00000
     16       8.8375      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1714      1.00000
      2      -5.1711      1.00000
      3      -3.7995      1.00000
      4      -1.9742      1.00000
      5       0.4400      1.00000
      6       1.9229      1.00000
      7       2.7966      1.00281
      8       3.5390     -0.03097
      9       4.4576     -0.00000
     10       4.6148     -0.00000
     11       5.5220     -0.00000
     12       6.0683     -0.00000
     13       6.6664     -0.00000
     14       7.1776     -0.00000
     15       8.4677     -0.00000
     16       9.0461      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1714      1.00000
      2      -5.1711      1.00000
      3      -3.7995      1.00000
      4      -1.9742      1.00000
      5       0.4400      1.00000
      6       1.9229      1.00000
      7       2.7966      1.00281
      8       3.5390     -0.03097
      9       4.4575     -0.00000
     10       4.6148     -0.00000
     11       5.5220     -0.00000
     12       6.0682     -0.00000
     13       6.6661     -0.00000
     14       7.1771     -0.00000
     15       8.8158      0.00000
     16       9.2452      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9256      1.00000
      2      -2.9259      1.00000
      3      -1.5752      1.00000
      4      -1.1938      1.00000
      5      -0.3089      1.00000
      6       0.1912      1.00000
      7       1.3238      1.00000
      8       2.8089      1.00355
      9       3.1744      0.81072
     10       4.0886     -0.00000
     11       4.8491     -0.00000
     12       5.6142     -0.00000
     13       5.9071     -0.00000
     14       6.8001     -0.00000
     15       7.9326     -0.00000
     16       8.2895     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9256      1.00000
      2      -2.9259      1.00000
      3      -1.5752      1.00000
      4      -1.1938      1.00000
      5      -0.3089      1.00000
      6       0.1912      1.00000
      7       1.3238      1.00000
      8       2.8089      1.00355
      9       3.1744      0.81077
     10       4.0886     -0.00000
     11       4.8491     -0.00000
     12       5.6142     -0.00000
     13       5.9071     -0.00000
     14       6.8001     -0.00000
     15       7.9242     -0.00000
     16       8.3748     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9256      1.00000
      2      -2.9259      1.00000
      3      -1.5752      1.00000
      4      -1.1938      1.00000
      5      -0.3089      1.00000
      6       0.1912      1.00000
      7       1.3238      1.00000
      8       2.8089      1.00355
      9       3.1744      0.81070
     10       4.0886     -0.00000
     11       4.8491     -0.00000
     12       5.6142     -0.00000
     13       5.9071     -0.00000
     14       6.8001     -0.00000
     15       7.9231     -0.00000
     16       8.3063     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9256      1.00000
      2      -2.9259      1.00000
      3      -1.5752      1.00000
      4      -1.1938      1.00000
      5      -0.3089      1.00000
      6       0.1912      1.00000
      7       1.3238      1.00000
      8       2.8089      1.00355
      9       3.1744      0.81073
     10       4.0886     -0.00000
     11       4.8491     -0.00000
     12       5.6142     -0.00000
     13       5.9071     -0.00000
     14       6.8001     -0.00000
     15       7.9253     -0.00000
     16       8.4624     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9256      1.00000
      2      -2.9259      1.00000
      3      -1.5752      1.00000
      4      -1.1938      1.00000
      5      -0.3089      1.00000
      6       0.1912      1.00000
      7       1.3238      1.00000
      8       2.8089      1.00355
      9       3.1744      0.81069
     10       4.0886     -0.00000
     11       4.8491     -0.00000
     12       5.6142     -0.00000
     13       5.9071     -0.00000
     14       6.8000     -0.00000
     15       7.9285     -0.00000
     16       8.3844     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9256      1.00000
      2      -2.9259      1.00000
      3      -1.5752      1.00000
      4      -1.1938      1.00000
      5      -0.3089      1.00000
      6       0.1912      1.00000
      7       1.3238      1.00000
      8       2.8089      1.00355
      9       3.1744      0.81077
     10       4.0886     -0.00000
     11       4.8491     -0.00000
     12       5.6142     -0.00000
     13       5.9071     -0.00000
     14       6.8001     -0.00000
     15       7.9431     -0.00000
     16       8.3934     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1733      1.00000
      2      -3.1739      1.00000
      3      -1.8111      1.00000
      4      -0.0655      1.00000
      5       1.2157      1.00000
      6       1.2291      1.00000
      7       1.7900      1.00000
      8       2.2034      1.00000
      9       2.9429      1.02483
     10       3.4608     -0.02788
     11       4.2171     -0.00000
     12       5.3033     -0.00000
     13       5.3498     -0.00000
     14       6.0105     -0.00000
     15       7.8911     -0.00000
     16       8.0955     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1733      1.00000
      2      -3.1739      1.00000
      3      -1.8111      1.00000
      4      -0.0655      1.00000
      5       1.2157      1.00000
      6       1.2291      1.00000
      7       1.7900      1.00000
      8       2.2034      1.00000
      9       2.9429      1.02483
     10       3.4608     -0.02788
     11       4.2171     -0.00000
     12       5.3033     -0.00000
     13       5.3498     -0.00000
     14       6.0106     -0.00000
     15       7.8705     -0.00000
     16       7.9302     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1733      1.00000
      2      -3.1739      1.00000
      3      -1.8111      1.00000
      4      -0.0655      1.00000
      5       1.2157      1.00000
      6       1.2291      1.00000
      7       1.7900      1.00000
      8       2.2034      1.00000
      9       2.9429      1.02483
     10       3.4608     -0.02788
     11       4.2171     -0.00000
     12       5.3033     -0.00000
     13       5.3498     -0.00000
     14       6.0105     -0.00000
     15       7.8912     -0.00000
     16       7.9758     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6938      1.00000
      2      -1.6671      1.00000
      3      -0.7295      1.00000
      4      -0.6807      1.00000
      5       0.3927      1.00000
      6       0.7550      1.00000
      7       1.0210      1.00000
      8       1.8010      1.00000
      9       2.3266      1.00000
     10       2.5906      1.00001
     11       3.9152     -0.00002
     12       5.1980     -0.00000
     13       5.4426     -0.00000
     14       5.6002     -0.00000
     15       7.3122     -0.00000
     16       7.6880     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6938      1.00000
      2      -1.6670      1.00000
      3      -0.7295      1.00000
      4      -0.6807      1.00000
      5       0.3927      1.00000
      6       0.7550      1.00000
      7       1.0210      1.00000
      8       1.8010      1.00000
      9       2.3266      1.00000
     10       2.5906      1.00001
     11       3.9152     -0.00002
     12       5.1980     -0.00000
     13       5.4426     -0.00000
     14       5.6002     -0.00000
     15       7.3097     -0.00000
     16       7.6365     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6938      1.00000
      2      -1.6671      1.00000
      3      -0.7295      1.00000
      4      -0.6807      1.00000
      5       0.3927      1.00000
      6       0.7550      1.00000
      7       1.0210      1.00000
      8       1.8010      1.00000
      9       2.3266      1.00000
     10       2.5906      1.00001
     11       3.9152     -0.00002
     12       5.1980     -0.00000
     13       5.4426     -0.00000
     14       5.6002     -0.00000
     15       7.3074     -0.00000
     16       7.6456     -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  15.757   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.757
 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  15.757  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.766  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.757
 total augmentation occupancy for first ion, spin component:           1
116.351 -62.139   0.000  -0.155   0.000  -0.000  -0.010  -0.000
-62.139  33.187  -0.000   0.074  -0.000   0.000   0.007   0.000
  0.000  -0.000   2.108  -0.000   0.000  -0.327   0.000  -0.000
 -0.155   0.074  -0.000   1.617   0.000   0.000  -0.248  -0.000
  0.000  -0.000   0.000   0.000   2.108  -0.000  -0.000  -0.327
 -0.000   0.000  -0.327   0.000  -0.000   0.051  -0.000  -0.000
 -0.010   0.007   0.000  -0.248  -0.000  -0.000   0.038   0.000
 -0.000   0.000  -0.000  -0.000  -0.327  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000   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      0.0012
    FORHF :  cpu time    197.3936: real time    198.1256
    FORNL :  cpu time      0.2597: real time      0.2616
    FORCOR:  cpu time      1.2599: real time      1.2629
    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
 -----------------------------------------------------------------------------------------------
   0.137E-05 -.996E-06 0.183E+03   0.404E-13 0.279E-13 -.182E+03   0.706E-07 0.228E-05 -.104E+01
   -.243E-05 -.866E-06 0.930E+02   0.151E-13 0.506E-14 -.930E+02   -.268E-05 -.227E-06 0.114E-01
   -.322E-05 -.157E-06 -.195E+00   -.155E-12 -.860E-13 0.194E+00   0.152E-05 0.230E-05 0.965E-02
   -.859E-06 -.165E-05 -.933E+02   0.145E-12 0.790E-13 0.933E+02   0.595E-05 0.166E-05 0.295E-01
   -.124E-04 -.107E-05 -.182E+03   -.410E-13 -.225E-13 0.181E+03   0.112E-04 0.339E-05 0.982E+00
 -----------------------------------------------------------------------------------------------
   -.186E-04 -.526E-05 0.963E-02   0.439E-14 0.346E-14 0.568E-13   0.161E-04 0.940E-05 -.415E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000002      0.000000     -0.007720
      0.00000      0.00000      2.36770        -0.000005     -0.000002      0.020865
      1.42873      0.82488      4.66651        -0.000002      0.000001      0.006845
      2.85746      1.64976      6.96769         0.000006     -0.000001     -0.001037
      0.00000      0.00000      9.34743        -0.000001      0.000001     -0.018953
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002      0.000005      0.005266


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89032259 eV

  energy  without entropy=      -13.89177565  energy(sigma->0) =      -13.89080694
 
 d Force = 0.4433369E-04[ 0.434E-04, 0.453E-04]  d Energy = 0.5000237E-04-0.567E-05
 d Force =-0.2839032E+00[-0.284E+00,-0.284E+00]  d Ewald  =-0.2839032E+00 0.196E-09


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


    POTLOK:  cpu time      1.2523: real time      1.2553


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.406E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.4290
 eigenvalue spectrum of G is  3.6869  1.1710


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


    WAVPRE:  cpu time      0.0040: real time      0.0694
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0538: real time      0.0540
    POTLOK:  cpu time      1.2546: real time      1.2577
    EDDIAG:  cpu time    250.8310: real time    251.7858
    CHARGE:  cpu time      0.1417: real time      0.1424
 writing wavefunctions
     LOOP+:  cpu time   2214.2388: real time   2223.0797


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


    POTLOK:  cpu time      0.4581: real time      0.4595
    SETDIJ:  cpu time      0.7995: real time      0.8010
    TRIAL :  cpu time    250.1623: real time    251.1160
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1373: real time      0.1380
    --------------------------------------------
      LOOP:  cpu time    251.5644: real time    252.5226

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8804480E-02  (-0.3524554E-02)
 number of electron      15.0000000 magnetization      -0.0000114
 augmentation part       -0.0012205 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       414.06976739
  -Hartree energ DENC   =      -712.20112496
  -exchange      EXHF   =        33.33926278
  -V(xc)+E(xc)   XCENC  =       -83.53231469
  PAW double counting   =    101556.30205958  -101455.34997171
  entropy T*S    EENTRO =         0.00223218
  eigenvalues    EBANDS =       -35.09276725
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88150898 eV

  energy without entropy =      -13.88374117  energy(sigma->0) =      -13.88225304
  exchange ACFDT corr.  =        -0.00197441  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4580: real time      0.4595
    SETDIJ:  cpu time      0.7987: real time      0.8002
    TRIAL :  cpu time    250.4057: real time    251.3661
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1374: real time      0.1381
    --------------------------------------------
      LOOP:  cpu time    251.8026: real time    252.7666

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2897814E-02  (-0.3059949E-02)
 number of electron      15.0000000 magnetization      -0.0000133
 augmentation part       -0.0012018 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       414.06976739
  -Hartree energ DENC   =      -712.67405956
  -exchange      EXHF   =        33.34151730
  -V(xc)+E(xc)   XCENC  =       -83.53168984
  PAW double counting   =    101553.69631175  -101452.74425574
  entropy T*S    EENTRO =         0.00224443
  eigenvalues    EBANDS =       -34.62561454
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88440680 eV

  energy without entropy =      -13.88665123  energy(sigma->0) =      -13.88515494
  exchange ACFDT corr.  =        -0.00194389  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4593: real time      0.4608
    SETDIJ:  cpu time      0.7983: real time      0.8000
    TRIAL :  cpu time    250.6502: real time    251.6128
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1369: real time      0.1376
    --------------------------------------------
      LOOP:  cpu time    252.0474: real time    253.0139

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2458019E-02  (-0.1886717E-02)
 number of electron      15.0000000 magnetization      -0.0000147
 augmentation part       -0.0011819 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       414.06976739
  -Hartree energ DENC   =      -712.83341271
  -exchange      EXHF   =        33.34317557
  -V(xc)+E(xc)   XCENC  =       -83.53130336
  PAW double counting   =    101551.98715417  -101451.03516973
  entropy T*S    EENTRO =         0.00223192
  eigenvalues    EBANDS =       -34.47070482
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88686482 eV

  energy without entropy =      -13.88909674  energy(sigma->0) =      -13.88760879
  exchange ACFDT corr.  =        -0.00193921  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4579: real time      0.4594
    SETDIJ:  cpu time      0.8001: real time      0.8017
    TRIAL :  cpu time    249.6592: real time    250.6213
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1418: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time    251.0618: real time    252.0277

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1484521E-02  (-0.9629296E-03)
 number of electron      15.0000000 magnetization      -0.0000158
 augmentation part       -0.0011614 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       414.06976739
  -Hartree energ DENC   =      -712.63963958
  -exchange      EXHF   =        33.34372984
  -V(xc)+E(xc)   XCENC  =       -83.53126118
  PAW double counting   =    101554.69075293  -101453.73872353
  entropy T*S    EENTRO =         0.00222227
  eigenvalues    EBANDS =       -34.66659138
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88834934 eV

  energy without entropy =      -13.89057160  energy(sigma->0) =      -13.88909009
  exchange ACFDT corr.  =        -0.00214365  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4578: real time      0.4593
    SETDIJ:  cpu time      0.7979: real time      0.7996
    TRIAL :  cpu time    249.7597: real time    250.6844
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1380: real time      0.1387
    --------------------------------------------
      LOOP:  cpu time    251.1562: real time    252.0847

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7411340E-03  (-0.5253468E-03)
 number of electron      15.0000000 magnetization      -0.0000167
 augmentation part       -0.0011408 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       414.06976739
  -Hartree energ DENC   =      -712.49206996
  -exchange      EXHF   =        33.34411726
  -V(xc)+E(xc)   XCENC  =       -83.53121156
  PAW double counting   =    101564.70577026  -101463.75374791
  entropy T*S    EENTRO =         0.00222689
  eigenvalues    EBANDS =       -34.81532246
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88909047 eV

  energy without entropy =      -13.89131736  energy(sigma->0) =      -13.88983277
  exchange ACFDT corr.  =        -0.00197469  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4583: real time      0.4597
    SETDIJ:  cpu time      0.7993: real time      0.8009
    TRIAL :  cpu time    249.8680: real time    250.7889
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1364: real time      0.1370
    --------------------------------------------
      LOOP:  cpu time    251.2647: real time    252.1893

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4176154E-03  (-0.3042623E-03)
 number of electron      15.0000000 magnetization      -0.0000172
 augmentation part       -0.0011212 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       414.06976739
  -Hartree energ DENC   =      -712.55192811
  -exchange      EXHF   =        33.34475876
  -V(xc)+E(xc)   XCENC  =       -83.53101634
  PAW double counting   =    101580.51920915  -101479.56713100
  entropy T*S    EENTRO =         0.00223506
  eigenvalues    EBANDS =       -34.75677907
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88950809 eV

  energy without entropy =      -13.89174315  energy(sigma->0) =      -13.89025311
  exchange ACFDT corr.  =        -0.00197364  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4575: real time      0.4589
    SETDIJ:  cpu time      0.7972: real time      0.7988
    TRIAL :  cpu time    250.0020: real time    250.9290
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1379: real time      0.1386
    --------------------------------------------
      LOOP:  cpu time    251.3973: real time    252.3280

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2402225E-03  (-0.1743569E-03)
 number of electron      15.0000000 magnetization      -0.0000174
 augmentation part       -0.0011039 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       414.06976739
  -Hartree energ DENC   =      -712.66523596
  -exchange      EXHF   =        33.34528371
  -V(xc)+E(xc)   XCENC  =       -83.53082453
  PAW double counting   =    101598.98449622  -101498.03241472
  entropy T*S    EENTRO =         0.00223736
  eigenvalues    EBANDS =       -34.64443973
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88974831 eV

  energy without entropy =      -13.89198567  energy(sigma->0) =      -13.89049409
  exchange ACFDT corr.  =        -0.00196329  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4575: real time      0.4589
    SETDIJ:  cpu time      0.7985: real time      0.8001
    TRIAL :  cpu time    249.8647: real time    250.8062
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1420: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time    251.2653: real time    252.2104

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1420353E-03  (-0.1120522E-03)
 number of electron      15.0000000 magnetization      -0.0000173
 augmentation part       -0.0010893 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       414.06976739
  -Hartree energ DENC   =      -712.68750280
  -exchange      EXHF   =        33.34540576
  -V(xc)+E(xc)   XCENC  =       -83.53076689
  PAW double counting   =    101616.98739251  -101516.03530230
  entropy T*S    EENTRO =         0.00223552
  eigenvalues    EBANDS =       -34.62250562
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88989034 eV

  energy without entropy =      -13.89212587  energy(sigma->0) =      -13.89063552
  exchange ACFDT corr.  =        -0.00195984  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4581: real time      0.4595
    SETDIJ:  cpu time      0.7980: real time      0.7996
    TRIAL :  cpu time    249.6879: real time    250.6347
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1424: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time    251.0890: real time    252.0396

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9179070E-04  (-0.6783156E-04)
 number of electron      15.0000000 magnetization      -0.0000171
 augmentation part       -0.0010762 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       414.06976739
  -Hartree energ DENC   =      -712.64249995
  -exchange      EXHF   =        33.34527816
  -V(xc)+E(xc)   XCENC  =       -83.53080632
  PAW double counting   =    101633.38508736  -101532.43294694
  entropy T*S    EENTRO =         0.00223496
  eigenvalues    EBANDS =       -34.66748161
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88998214 eV

  energy without entropy =      -13.89221709  energy(sigma->0) =      -13.89072712
  exchange ACFDT corr.  =        -0.00196041  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4582: real time      0.4597
    SETDIJ:  cpu time      0.7994: real time      0.8010
    TRIAL :  cpu time    249.5951: real time    250.5341
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1414: real time      0.1421
    --------------------------------------------
      LOOP:  cpu time    250.9969: real time    251.9395

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5613094E-04  (-0.4152085E-04)
 number of electron      15.0000000 magnetization      -0.0000168
 augmentation part       -0.0010634 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       414.06976739
  -Hartree energ DENC   =      -712.61537253
  -exchange      EXHF   =        33.34518211
  -V(xc)+E(xc)   XCENC  =       -83.53084263
  PAW double counting   =    101649.81782471  -101548.86566369
  entropy T*S    EENTRO =         0.00223695
  eigenvalues    EBANDS =       -34.69455282
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89003827 eV

  energy without entropy =      -13.89227522  energy(sigma->0) =      -13.89078392
  exchange ACFDT corr.  =        -0.00195962  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4581: real time      0.4595
    SETDIJ:  cpu time      0.7970: real time      0.7986
    TRIAL :  cpu time    250.0573: real time    251.0021
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1418: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time    251.4569: real time    252.4054

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3411620E-04  (-0.2302380E-04)
 number of electron      15.0000000 magnetization      -0.0000163
 augmentation part       -0.0010507 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       414.06976739
  -Hartree energ DENC   =      -712.62795055
  -exchange      EXHF   =        33.34520536
  -V(xc)+E(xc)   XCENC  =       -83.53084061
  PAW double counting   =    101667.25214302  -101566.29995325
  entropy T*S    EENTRO =         0.00223908
  eigenvalues    EBANDS =       -34.68206493
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89007238 eV

  energy without entropy =      -13.89231147  energy(sigma->0) =      -13.89081874
  exchange ACFDT corr.  =        -0.00195630  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4579: real time      0.4594
    SETDIJ:  cpu time      0.7975: real time      0.7991
    TRIAL :  cpu time    250.1715: real time    251.0888
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1416: real time      0.1422
    --------------------------------------------
      LOOP:  cpu time    251.5711: real time    252.4922

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1846548E-04  (-0.1171439E-04)
 number of electron      15.0000000 magnetization      -0.0000158
 augmentation part       -0.0010394 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       414.06976739
  -Hartree energ DENC   =      -712.64555178
  -exchange      EXHF   =        33.34526573
  -V(xc)+E(xc)   XCENC  =       -83.53082742
  PAW double counting   =    101685.40363062  -101584.45148701
  entropy T*S    EENTRO =         0.00223977
  eigenvalues    EBANDS =       -34.66451171
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89009085 eV

  energy without entropy =      -13.89233062  energy(sigma->0) =      -13.89083744
  exchange ACFDT corr.  =        -0.00195304  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4568: real time      0.4582
    SETDIJ:  cpu time      0.7969: real time      0.7985
    TRIAL :  cpu time    250.6591: real time    251.5483
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    250.4386: real time    251.3415
    CHARGE:  cpu time      0.1413: real time      0.1420
    --------------------------------------------
      LOOP:  cpu time    502.4953: real time    504.2911

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9454664E-05  (-0.6136368E-05)
 number of electron      15.0000000 magnetization      -0.0000152
 augmentation part       -0.0010299 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       414.06976739
  -Hartree energ DENC   =      -712.64518084
  -exchange      EXHF   =        33.34529448
  -V(xc)+E(xc)   XCENC  =       -83.53082581
  PAW double counting   =    101702.53896434  -101601.58681940
  entropy T*S    EENTRO =         0.00223971
  eigenvalues    EBANDS =       -34.66492153
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89010030 eV

  energy without entropy =      -13.89234001  energy(sigma->0) =      -13.89084687
  exchange ACFDT corr.  =        -0.00195145  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0682


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8227       2 -69.6985       3 -69.7406       4 -69.6970       5 -69.8146
 
 
 
 E-fermi :   3.2375     XC(G=0):  -5.1111     alpha+bet : -8.9779

 Fermi energy:         3.2374926043

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9111      1.00000
      2      -9.8941      1.00000
      3      -8.5455      1.00000
      4      -6.7370      1.00000
      5      -4.2356      1.00000
      6      -1.5058      1.00000
      7       1.7926      1.00000
      8       4.6596     -0.00000
      9       5.3590     -0.00000
     10       7.9083     -0.00000
     11       8.0073     -0.00000
     12      11.8857      0.00000
     13      12.2087      0.00000
     14      16.0315      0.00000
     15      16.2175      0.00000
     16      16.4136      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6634      1.00000
      2      -9.6457      1.00000
      3      -8.2959      1.00000
      4      -6.4857      1.00000
      5      -3.9790      1.00000
      6      -1.2552      1.00000
      7       2.0467      1.00000
      8       4.8779     -0.00000
      9       5.5667     -0.00000
     10       8.1076     -0.00000
     11       8.2028     -0.00000
     12      12.0224      0.00000
     13      12.3008      0.00000
     14      12.8128      0.00000
     15      13.6389      0.00000
     16      14.1542      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6634      1.00000
      2      -9.6457      1.00000
      3      -8.2959      1.00000
      4      -6.4857      1.00000
      5      -3.9790      1.00000
      6      -1.2552      1.00000
      7       2.0467      1.00000
      8       4.8779     -0.00000
      9       5.5667     -0.00000
     10       8.1076     -0.00000
     11       8.2028     -0.00000
     12      12.0224      0.00000
     13      12.3007      0.00000
     14      12.8128      0.00000
     15      13.6394      0.00000
     16      14.2316      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6634      1.00000
      2      -9.6457      1.00000
      3      -8.2959      1.00000
      4      -6.4857      1.00000
      5      -3.9790      1.00000
      6      -1.2552      1.00000
      7       2.0467      1.00000
      8       4.8779     -0.00000
      9       5.5667     -0.00000
     10       8.1076     -0.00000
     11       8.2028     -0.00000
     12      12.0224      0.00000
     13      12.3006      0.00000
     14      12.8128      0.00000
     15      13.6391      0.00000
     16      14.4894      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9205      1.00000
      2      -8.9003      1.00000
      3      -7.5467      1.00000
      4      -5.7323      1.00000
      5      -3.2120      1.00000
      6      -0.5068      1.00000
      7       2.7809      1.00282
      8       5.5038     -0.00000
      9       6.1802     -0.00000
     10       8.3739     -0.00000
     11       8.7452      0.00000
     12       9.2751      0.00000
     13       9.7605      0.00000
     14      10.8370      0.00000
     15      12.2836      0.00000
     16      12.6331      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9205      1.00000
      2      -8.9003      1.00000
      3      -7.5467      1.00000
      4      -5.7323      1.00000
      5      -3.2120      1.00000
      6      -0.5068      1.00000
      7       2.7809      1.00282
      8       5.5038     -0.00000
      9       6.1802     -0.00000
     10       8.3739     -0.00000
     11       8.7452      0.00000
     12       9.2751      0.00000
     13       9.7607      0.00000
     14      10.8370      0.00000
     15      12.5911      0.00000
     16      12.6410      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9205      1.00000
      2      -8.9003      1.00000
      3      -7.5467      1.00000
      4      -5.7323      1.00000
      5      -3.2120      1.00000
      6      -0.5068      1.00000
      7       2.7809      1.00282
      8       5.5038     -0.00000
      9       6.1802     -0.00000
     10       8.3739     -0.00000
     11       8.7452      0.00000
     12       9.2750      0.00000
     13       9.7605      0.00000
     14      10.8370      0.00000
     15      12.2722      0.00000
     16      12.6255      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6814      1.00000
      2      -7.6566      1.00000
      3      -6.2968      1.00000
      4      -4.4782      1.00000
      5      -1.9464      1.00000
      6       0.7150      1.00000
      7       3.7707     -0.00055
      8       5.0085     -0.00000
      9       6.0155     -0.00000
     10       6.7025     -0.00000
     11       7.1882     -0.00000
     12       7.3480     -0.00000
     13       8.7781      0.00000
     14       9.7219      0.00000
     15       9.9691      0.00000
     16      11.3122      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6814      1.00000
      2      -7.6566      1.00000
      3      -6.2968      1.00000
      4      -4.4782      1.00000
      5      -1.9464      1.00000
      6       0.7150      1.00000
      7       3.7707     -0.00055
      8       5.0085     -0.00000
      9       6.0155     -0.00000
     10       6.7025     -0.00000
     11       7.1882     -0.00000
     12       7.3480     -0.00000
     13       8.7781      0.00000
     14       9.7216      0.00000
     15       9.9686      0.00000
     16      10.8811      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6814      1.00000
      2      -7.6566      1.00000
      3      -6.2968      1.00000
      4      -4.4782      1.00000
      5      -1.9464      1.00000
      6       0.7150      1.00000
      7       3.7707     -0.00055
      8       5.0085     -0.00000
      9       6.0155     -0.00000
     10       6.7025     -0.00000
     11       7.1882     -0.00000
     12       7.3480     -0.00000
     13       8.7781      0.00000
     14       9.7216      0.00000
     15       9.9686      0.00000
     16      10.8821      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9436      1.00000
      2      -5.9115      1.00000
      3      -4.5449      1.00000
      4      -2.7327      1.00000
      5      -0.2663      1.00000
      6       1.1728      1.00000
      7       2.1213      1.00000
      8       2.8861      1.01599
      9       3.8025     -0.00025
     10       5.4460     -0.00000
     11       5.7381     -0.00000
     12       7.7339     -0.00000
     13       8.1948     -0.00000
     14       8.6848     -0.00000
     15       9.9740      0.00000
     16      11.0758      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9436      1.00000
      2      -5.9115      1.00000
      3      -4.5449      1.00000
      4      -2.7327      1.00000
      5      -0.2663      1.00000
      6       1.1728      1.00000
      7       2.1212      1.00000
      8       2.8861      1.01599
      9       3.8025     -0.00025
     10       5.4460     -0.00000
     11       5.7381     -0.00000
     12       7.7339     -0.00000
     13       8.1948     -0.00000
     14       8.6848     -0.00000
     15       9.9987      0.00000
     16      10.9751      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9436      1.00000
      2      -5.9115      1.00000
      3      -4.5449      1.00000
      4      -2.7327      1.00000
      5      -0.2663      1.00000
      6       1.1728      1.00000
      7       2.1212      1.00000
      8       2.8861      1.01599
      9       3.8025     -0.00025
     10       5.4460     -0.00000
     11       5.7381     -0.00000
     12       7.7339     -0.00000
     13       8.1948     -0.00000
     14       8.6848     -0.00000
     15       9.9663      0.00000
     16      10.9133      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7032      1.00000
      2      -3.6652      1.00000
      3      -2.3123      1.00000
      4      -1.9723      1.00000
      5      -1.0380      1.00000
      6      -0.5351      1.00000
      7       0.5980      1.00000
      8       2.1804      1.00000
      9       2.5790      1.00002
     10       4.6710     -0.00000
     11       4.8783     -0.00000
     12       7.1611     -0.00000
     13       7.6698     -0.00000
     14       9.7965      0.00000
     15       9.9952      0.00000
     16      10.5049      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7032      1.00000
      2      -3.6652      1.00000
      3      -2.3123      1.00000
      4      -1.9723      1.00000
      5      -1.0380      1.00000
      6      -0.5351      1.00000
      7       0.5980      1.00000
      8       2.1804      1.00000
      9       2.5790      1.00002
     10       4.6710     -0.00000
     11       4.8783     -0.00000
     12       7.1611     -0.00000
     13       7.6698     -0.00000
     14       9.7939      0.00000
     15       9.9941      0.00000
     16      10.5099      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7032      1.00000
      2      -3.6652      1.00000
      3      -2.3123      1.00000
      4      -1.9723      1.00000
      5      -1.0380      1.00000
      6      -0.5351      1.00000
      7       0.5980      1.00000
      8       2.1804      1.00000
      9       2.5790      1.00002
     10       4.6710     -0.00000
     11       4.8783     -0.00000
     12       7.1611     -0.00000
     13       7.6698     -0.00000
     14       9.7948      0.00000
     15       9.9874      0.00000
     16      10.5095      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1682      1.00000
      2      -9.1488      1.00000
      3      -7.7965      1.00000
      4      -5.9834      1.00000
      5      -3.4672      1.00000
      6      -0.7554      1.00000
      7       2.5417      1.00000
      8       5.3038     -0.00000
      9       5.9786     -0.00000
     10       8.4863     -0.00000
     11       8.5557     -0.00000
     12      10.9491      0.00000
     13      10.9985      0.00000
     14      11.5640      0.00000
     15      11.7521      0.00000
     16      12.6344      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1682      1.00000
      2      -9.1488      1.00000
      3      -7.7965      1.00000
      4      -5.9834      1.00000
      5      -3.4672      1.00000
      6      -0.7554      1.00000
      7       2.5417      1.00000
      8       5.3038     -0.00000
      9       5.9786     -0.00000
     10       8.4863     -0.00000
     11       8.5557     -0.00000
     12      10.9476      0.00000
     13      10.9997      0.00000
     14      11.5677      0.00000
     15      11.7839      0.00000
     16      12.6105      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1682      1.00000
      2      -9.1488      1.00000
      3      -7.7965      1.00000
      4      -5.9834      1.00000
      5      -3.4672      1.00000
      6      -0.7554      1.00000
      7       2.5417      1.00000
      8       5.3038     -0.00000
      9       5.9786     -0.00000
     10       8.4863     -0.00000
     11       8.5557     -0.00000
     12      10.9474      0.00000
     13      10.9998      0.00000
     14      11.5702      0.00000
     15      11.7690      0.00000
     16      12.6140      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1772      1.00000
      2      -8.1544      1.00000
      3      -6.7970      1.00000
      4      -4.9797      1.00000
      5      -2.4503      1.00000
      6       0.2336      1.00000
      7       3.4645     -0.03388
      8       5.9948     -0.00000
      9       6.7198     -0.00000
     10       7.2673     -0.00000
     11       7.9639     -0.00000
     12       8.9504      0.00000
     13       9.1874      0.00000
     14       9.5916      0.00000
     15       9.8067      0.00000
     16      10.2820      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1772      1.00000
      2      -8.1544      1.00000
      3      -6.7970      1.00000
      4      -4.9797      1.00000
      5      -2.4503      1.00000
      6       0.2336      1.00000
      7       3.4645     -0.03389
      8       5.9948     -0.00000
      9       6.7198     -0.00000
     10       7.2673     -0.00000
     11       7.9639     -0.00000
     12       8.9507      0.00000
     13       9.1874      0.00000
     14       9.5933      0.00000
     15       9.8062      0.00000
     16      10.2876      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1772      1.00000
      2      -8.1544      1.00000
      3      -6.7970      1.00000
      4      -4.9797      1.00000
      5      -2.4503      1.00000
      6       0.2336      1.00000
      7       3.4645     -0.03388
      8       5.9948     -0.00000
      9       6.7198     -0.00000
     10       7.2673     -0.00000
     11       7.9639     -0.00000
     12       8.9504      0.00000
     13       9.1874      0.00000
     14       9.5918      0.00000
     15       9.8076      0.00000
     16      10.2893      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1772      1.00000
      2      -8.1544      1.00000
      3      -6.7970      1.00000
      4      -4.9797      1.00000
      5      -2.4503      1.00000
      6       0.2336      1.00000
      7       3.4645     -0.03388
      8       5.9948     -0.00000
      9       6.7198     -0.00000
     10       7.2673     -0.00000
     11       7.9639     -0.00000
     12       8.9505      0.00000
     13       9.1874      0.00000
     14       9.5921      0.00000
     15       9.8066      0.00000
     16      10.2821      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1772      1.00000
      2      -8.1544      1.00000
      3      -6.7970      1.00000
      4      -4.9797      1.00000
      5      -2.4503      1.00000
      6       0.2336      1.00000
      7       3.4645     -0.03389
      8       5.9948     -0.00000
      9       6.7198     -0.00000
     10       7.2673     -0.00000
     11       7.9639     -0.00000
     12       8.9510      0.00000
     13       9.1875      0.00000
     14       9.5924      0.00000
     15       9.8062      0.00000
     16      10.3009      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1772      1.00000
      2      -8.1544      1.00000
      3      -6.7970      1.00000
      4      -4.9797      1.00000
      5      -2.4503      1.00000
      6       0.2336      1.00000
      7       3.4645     -0.03389
      8       5.9948     -0.00000
      9       6.7198     -0.00000
     10       7.2673     -0.00000
     11       7.9639     -0.00000
     12       8.9504      0.00000
     13       9.1874      0.00000
     14       9.5917      0.00000
     15       9.8067      0.00000
     16      10.2828      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6886      1.00000
      2      -6.6600      1.00000
      3      -5.2958      1.00000
      4      -3.4782      1.00000
      5      -0.9554      1.00000
      6       1.6212      1.00000
      7       3.1583      0.81184
      8       4.2638     -0.00000
      9       5.1692     -0.00000
     10       5.6328     -0.00000
     11       7.1355     -0.00000
     12       7.4940     -0.00000
     13       8.0390     -0.00000
     14       8.4790     -0.00000
     15       9.0622      0.00000
     16       9.6715      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6886      1.00000
      2      -6.6600      1.00000
      3      -5.2958      1.00000
      4      -3.4782      1.00000
      5      -0.9554      1.00000
      6       1.6212      1.00000
      7       3.1583      0.81187
      8       4.2638     -0.00000
      9       5.1692     -0.00000
     10       5.6328     -0.00000
     11       7.1355     -0.00000
     12       7.4940     -0.00000
     13       8.0389     -0.00000
     14       8.4785     -0.00000
     15       9.0623      0.00000
     16       9.6687      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6886      1.00000
      2      -6.6600      1.00000
      3      -5.2958      1.00000
      4      -3.4782      1.00000
      5      -0.9554      1.00000
      6       1.6212      1.00000
      7       3.1583      0.81187
      8       4.2638     -0.00000
      9       5.1692     -0.00000
     10       5.6327     -0.00000
     11       7.1355     -0.00000
     12       7.4940     -0.00000
     13       8.0389     -0.00000
     14       8.4786     -0.00000
     15       9.0630      0.00000
     16       9.6695      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6886      1.00000
      2      -6.6600      1.00000
      3      -5.2958      1.00000
      4      -3.4782      1.00000
      5      -0.9554      1.00000
      6       1.6212      1.00000
      7       3.1583      0.81185
      8       4.2638     -0.00000
      9       5.1692     -0.00000
     10       5.6328     -0.00000
     11       7.1355     -0.00000
     12       7.4941     -0.00000
     13       8.0389     -0.00000
     14       8.4789     -0.00000
     15       9.0622      0.00000
     16       9.6696      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6886      1.00000
      2      -6.6600      1.00000
      3      -5.2958      1.00000
      4      -3.4782      1.00000
      5      -0.9554      1.00000
      6       1.6212      1.00000
      7       3.1583      0.81187
      8       4.2638     -0.00000
      9       5.1692     -0.00000
     10       5.6327     -0.00000
     11       7.1355     -0.00000
     12       7.4941     -0.00000
     13       8.0389     -0.00000
     14       8.4785     -0.00000
     15       9.0618      0.00000
     16       9.6780      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6886      1.00000
      2      -6.6600      1.00000
      3      -5.2958      1.00000
      4      -3.4782      1.00000
      5      -0.9554      1.00000
      6       1.6212      1.00000
      7       3.1583      0.81187
      8       4.2638     -0.00000
      9       5.1692     -0.00000
     10       5.6328     -0.00000
     11       7.1355     -0.00000
     12       7.4940     -0.00000
     13       8.0389     -0.00000
     14       8.4782     -0.00000
     15       9.0626      0.00000
     16       9.7694      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6987      1.00000
      2      -4.6629      1.00000
      3      -3.2965      1.00000
      4      -1.5154      1.00000
      5      -0.2816      1.00000
      6       0.5095      1.00000
      7       1.3566      1.00000
      8       2.4422      1.00000
      9       3.7916     -0.00032
     10       4.0695     -0.00000
     11       6.2579     -0.00000
     12       6.7370     -0.00000
     13       7.7066     -0.00000
     14       8.4922     -0.00000
     15       9.0375      0.00000
     16       9.6863      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6987      1.00000
      2      -4.6629      1.00000
      3      -3.2965      1.00000
      4      -1.5154      1.00000
      5      -0.2816      1.00000
      6       0.5095      1.00000
      7       1.3565      1.00000
      8       2.4422      1.00000
      9       3.7916     -0.00032
     10       4.0695     -0.00000
     11       6.2579     -0.00000
     12       6.7370     -0.00000
     13       7.7065     -0.00000
     14       8.4700     -0.00000
     15       9.1997      0.00000
     16       9.7254      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6987      1.00000
      2      -4.6629      1.00000
      3      -3.2965      1.00000
      4      -1.5154      1.00000
      5      -0.2816      1.00000
      6       0.5095      1.00000
      7       1.3565      1.00000
      8       2.4422      1.00000
      9       3.7916     -0.00032
     10       4.0695     -0.00000
     11       6.2579     -0.00000
     12       6.7370     -0.00000
     13       7.7087     -0.00000
     14       8.4678     -0.00000
     15       8.9751      0.00000
     16       9.4264      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6987      1.00000
      2      -4.6629      1.00000
      3      -3.2965      1.00000
      4      -1.5154      1.00000
      5      -0.2816      1.00000
      6       0.5095      1.00000
      7       1.3566      1.00000
      8       2.4422      1.00000
      9       3.7916     -0.00032
     10       4.0695     -0.00000
     11       6.2579     -0.00000
     12       6.7370     -0.00000
     13       7.7079     -0.00000
     14       8.4833     -0.00000
     15       8.9743      0.00000
     16       9.6148      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6987      1.00000
      2      -4.6629      1.00000
      3      -3.2965      1.00000
      4      -1.5154      1.00000
      5      -0.2816      1.00000
      6       0.5095      1.00000
      7       1.3565      1.00000
      8       2.4422      1.00000
      9       3.7916     -0.00032
     10       4.0695     -0.00000
     11       6.2579     -0.00000
     12       6.7370     -0.00000
     13       7.7065     -0.00000
     14       8.5168     -0.00000
     15       9.1127      0.00000
     16       9.5933      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6987      1.00000
      2      -4.6629      1.00000
      3      -3.2965      1.00000
      4      -1.5154      1.00000
      5      -0.2816      1.00000
      6       0.5095      1.00000
      7       1.3565      1.00000
      8       2.4422      1.00000
      9       3.7916     -0.00032
     10       4.0695     -0.00000
     11       6.2579     -0.00000
     12       6.7370     -0.00000
     13       7.7068     -0.00000
     14       8.4675     -0.00000
     15       8.9751      0.00000
     16       9.3970      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.2188      1.00000
      2      -3.1974      1.00000
      3      -2.1869      1.00000
      4      -2.1698      1.00000
      5      -1.0517      1.00000
      6      -0.6662      1.00000
      7       0.7981      1.00000
      8       1.5597      1.00000
      9       3.5984     -0.01438
     10       3.7575     -0.00076
     11       5.8225     -0.00000
     12       6.2219     -0.00000
     13       7.3581     -0.00000
     14       8.2103     -0.00000
     15       9.0690      0.00000
     16       9.3560      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2188      1.00000
      2      -3.1974      1.00000
      3      -2.1869      1.00000
      4      -2.1698      1.00000
      5      -1.0517      1.00000
      6      -0.6662      1.00000
      7       0.7981      1.00000
      8       1.5597      1.00000
      9       3.5984     -0.01438
     10       3.7575     -0.00076
     11       5.8225     -0.00000
     12       6.2219     -0.00000
     13       7.3581     -0.00000
     14       8.2099     -0.00000
     15       9.0633      0.00000
     16       9.3198      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2188      1.00000
      2      -3.1974      1.00000
      3      -2.1869      1.00000
      4      -2.1698      1.00000
      5      -1.0517      1.00000
      6      -0.6662      1.00000
      7       0.7981      1.00000
      8       1.5597      1.00000
      9       3.5984     -0.01438
     10       3.7575     -0.00076
     11       5.8225     -0.00000
     12       6.2219     -0.00000
     13       7.3581     -0.00000
     14       8.2099     -0.00000
     15       9.0638      0.00000
     16       9.3273      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9367      1.00000
      2      -6.9094      1.00000
      3      -5.5461      1.00000
      4      -3.7280      1.00000
      5      -1.1984      1.00000
      6       1.4321      1.00000
      7       4.3400     -0.00000
      8       5.4424     -0.00000
      9       5.8571     -0.00000
     10       6.5258     -0.00000
     11       6.8543     -0.00000
     12       7.3010     -0.00000
     13       7.7908     -0.00000
     14       7.8933     -0.00000
     15       8.0379     -0.00000
     16       9.4361      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9367      1.00000
      2      -6.9094      1.00000
      3      -5.5461      1.00000
      4      -3.7280      1.00000
      5      -1.1984      1.00000
      6       1.4321      1.00000
      7       4.3400     -0.00000
      8       5.4424     -0.00000
      9       5.8571     -0.00000
     10       6.5259     -0.00000
     11       6.8543     -0.00000
     12       7.3010     -0.00000
     13       7.7909     -0.00000
     14       7.8932     -0.00000
     15       8.0379     -0.00000
     16       9.5876      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9367      1.00000
      2      -6.9094      1.00000
      3      -5.5461      1.00000
      4      -3.7280      1.00000
      5      -1.1984      1.00000
      6       1.4321      1.00000
      7       4.3400     -0.00000
      8       5.4424     -0.00000
      9       5.8571     -0.00000
     10       6.5258     -0.00000
     11       6.8543     -0.00000
     12       7.3010     -0.00000
     13       7.7907     -0.00000
     14       7.8934     -0.00000
     15       8.0379     -0.00000
     16       9.4621      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1955      1.00000
      2      -5.1625      1.00000
      3      -3.7944      1.00000
      4      -1.9914      1.00000
      5       0.4479      1.00000
      6       1.9010      1.00000
      7       2.7965      1.00386
      8       3.5423     -0.02672
      9       4.4601     -0.00000
     10       4.5965     -0.00000
     11       5.5247     -0.00000
     12       6.0598     -0.00000
     13       6.6850     -0.00000
     14       7.1812     -0.00000
     15       8.5345     -0.00000
     16       8.9016      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1955      1.00000
      2      -5.1625      1.00000
      3      -3.7944      1.00000
      4      -1.9914      1.00000
      5       0.4479      1.00000
      6       1.9010      1.00000
      7       2.7965      1.00386
      8       3.5423     -0.02672
      9       4.4601     -0.00000
     10       4.5966     -0.00000
     11       5.5247     -0.00000
     12       6.0598     -0.00000
     13       6.6850     -0.00000
     14       7.1797     -0.00000
     15       8.4772     -0.00000
     16       8.8648      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1955      1.00000
      2      -5.1625      1.00000
      3      -3.7944      1.00000
      4      -1.9914      1.00000
      5       0.4479      1.00000
      6       1.9010      1.00000
      7       2.7965      1.00386
      8       3.5423     -0.02672
      9       4.4601     -0.00000
     10       4.5966     -0.00000
     11       5.5247     -0.00000
     12       6.0598     -0.00000
     13       6.6849     -0.00000
     14       7.1797     -0.00000
     15       8.4620     -0.00000
     16       8.8190      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1955      1.00000
      2      -5.1625      1.00000
      3      -3.7944      1.00000
      4      -1.9914      1.00000
      5       0.4479      1.00000
      6       1.9010      1.00000
      7       2.7965      1.00386
      8       3.5423     -0.02672
      9       4.4601     -0.00000
     10       4.5966     -0.00000
     11       5.5247     -0.00000
     12       6.0598     -0.00000
     13       6.6849     -0.00000
     14       7.1803     -0.00000
     15       8.4905     -0.00000
     16       8.8569      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1955      1.00000
      2      -5.1625      1.00000
      3      -3.7944      1.00000
      4      -1.9914      1.00000
      5       0.4479      1.00000
      6       1.9010      1.00000
      7       2.7965      1.00386
      8       3.5423     -0.02672
      9       4.4601     -0.00000
     10       4.5965     -0.00000
     11       5.5247     -0.00000
     12       6.0598     -0.00000
     13       6.6849     -0.00000
     14       7.1799     -0.00000
     15       8.4650     -0.00000
     16       8.9397      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1955      1.00000
      2      -5.1625      1.00000
      3      -3.7944      1.00000
      4      -1.9914      1.00000
      5       0.4479      1.00000
      6       1.9010      1.00000
      7       2.7965      1.00386
      8       3.5423     -0.02672
      9       4.4601     -0.00000
     10       4.5966     -0.00000
     11       5.5247     -0.00000
     12       6.0598     -0.00000
     13       6.6850     -0.00000
     14       7.1797     -0.00000
     15       8.6211     -0.00000
     16       9.1577      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9506      1.00000
      2      -2.9172      1.00000
      3      -1.5701      1.00000
      4      -1.2191      1.00000
      5      -0.3061      1.00000
      6       0.1836      1.00000
      7       1.3246      1.00000
      8       2.8081      1.00479
      9       3.1671      0.78238
     10       4.0666     -0.00000
     11       4.8588     -0.00000
     12       5.6128     -0.00000
     13       5.9149     -0.00000
     14       6.8057     -0.00000
     15       7.9300     -0.00000
     16       8.2933     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9506      1.00000
      2      -2.9172      1.00000
      3      -1.5701      1.00000
      4      -1.2191      1.00000
      5      -0.3061      1.00000
      6       0.1835      1.00000
      7       1.3246      1.00000
      8       2.8081      1.00479
      9       3.1671      0.78241
     10       4.0666     -0.00000
     11       4.8588     -0.00000
     12       5.6128     -0.00000
     13       5.9149     -0.00000
     14       6.8057     -0.00000
     15       7.9293     -0.00000
     16       8.3892     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9506      1.00000
      2      -2.9172      1.00000
      3      -1.5701      1.00000
      4      -1.2191      1.00000
      5      -0.3061      1.00000
      6       0.1835      1.00000
      7       1.3246      1.00000
      8       2.8081      1.00479
      9       3.1670      0.78256
     10       4.0666     -0.00000
     11       4.8588     -0.00000
     12       5.6128     -0.00000
     13       5.9149     -0.00000
     14       6.8057     -0.00000
     15       7.9234     -0.00000
     16       8.4358     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9506      1.00000
      2      -2.9172      1.00000
      3      -1.5701      1.00000
      4      -1.2191      1.00000
      5      -0.3061      1.00000
      6       0.1835      1.00000
      7       1.3246      1.00000
      8       2.8081      1.00479
      9       3.1671      0.78238
     10       4.0666     -0.00000
     11       4.8588     -0.00000
     12       5.6128     -0.00000
     13       5.9149     -0.00000
     14       6.8057     -0.00000
     15       7.9276     -0.00000
     16       8.3403     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9506      1.00000
      2      -2.9172      1.00000
      3      -1.5701      1.00000
      4      -1.2191      1.00000
      5      -0.3061      1.00000
      6       0.1835      1.00000
      7       1.3246      1.00000
      8       2.8081      1.00479
      9       3.1671      0.78247
     10       4.0666     -0.00000
     11       4.8588     -0.00000
     12       5.6128     -0.00000
     13       5.9149     -0.00000
     14       6.8057     -0.00000
     15       7.9695     -0.00000
     16       8.2666     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9506      1.00000
      2      -2.9172      1.00000
      3      -1.5701      1.00000
      4      -1.2191      1.00000
      5      -0.3061      1.00000
      6       0.1836      1.00000
      7       1.3246      1.00000
      8       2.8081      1.00479
      9       3.1671      0.78244
     10       4.0666     -0.00000
     11       4.8588     -0.00000
     12       5.6128     -0.00000
     13       5.9149     -0.00000
     14       6.8057     -0.00000
     15       7.9278     -0.00000
     16       8.4561     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1981      1.00000
      2      -3.1651      1.00000
      3      -1.8057      1.00000
      4      -0.0818      1.00000
      5       1.1892      1.00000
      6       1.2041      1.00000
      7       1.8031      1.00000
      8       2.2058      1.00000
      9       2.9507      1.03045
     10       3.4663     -0.03424
     11       4.2223     -0.00000
     12       5.3029     -0.00000
     13       5.3353     -0.00000
     14       5.9957     -0.00000
     15       7.8874     -0.00000
     16       8.1551     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1981      1.00000
      2      -3.1651      1.00000
      3      -1.8057      1.00000
      4      -0.0818      1.00000
      5       1.1892      1.00000
      6       1.2041      1.00000
      7       1.8031      1.00000
      8       2.2058      1.00000
      9       2.9507      1.03045
     10       3.4663     -0.03424
     11       4.2222     -0.00000
     12       5.3029     -0.00000
     13       5.3353     -0.00000
     14       5.9957     -0.00000
     15       7.9016     -0.00000
     16       7.9322     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1981      1.00000
      2      -3.1651      1.00000
      3      -1.8057      1.00000
      4      -0.0818      1.00000
      5       1.1892      1.00000
      6       1.2041      1.00000
      7       1.8031      1.00000
      8       2.2058      1.00000
      9       2.9507      1.03045
     10       3.4664     -0.03424
     11       4.2222     -0.00000
     12       5.3029     -0.00000
     13       5.3353     -0.00000
     14       5.9957     -0.00000
     15       7.9017     -0.00000
     16       7.9576     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.7183      1.00000
      2      -1.6931      1.00000
      3      -0.7268      1.00000
      4      -0.6665      1.00000
      5       0.4000      1.00000
      6       0.7558      1.00000
      7       0.9979      1.00000
      8       1.8010      1.00000
      9       2.3184      1.00000
     10       2.5828      1.00002
     11       3.9118     -0.00001
     12       5.1943     -0.00000
     13       5.4582     -0.00000
     14       5.5937     -0.00000
     15       7.3037     -0.00000
     16       7.6372     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7183      1.00000
      2      -1.6932      1.00000
      3      -0.7268      1.00000
      4      -0.6664      1.00000
      5       0.4000      1.00000
      6       0.7558      1.00000
      7       0.9979      1.00000
      8       1.8010      1.00000
      9       2.3184      1.00000
     10       2.5828      1.00002
     11       3.9118     -0.00001
     12       5.1943     -0.00000
     13       5.4582     -0.00000
     14       5.5937     -0.00000
     15       7.3113     -0.00000
     16       7.7044     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7183      1.00000
      2      -1.6931      1.00000
      3      -0.7268      1.00000
      4      -0.6665      1.00000
      5       0.4000      1.00000
      6       0.7558      1.00000
      7       0.9979      1.00000
      8       1.8010      1.00000
      9       2.3185      1.00000
     10       2.5828      1.00002
     11       3.9118     -0.00001
     12       5.1943     -0.00000
     13       5.4582     -0.00000
     14       5.5937     -0.00000
     15       7.3044     -0.00000
     16       7.6806     -0.00000
 Fermi energy:         3.2374926043

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.9111      1.00000
      2      -9.8941      1.00000
      3      -8.5456      1.00000
      4      -6.7370      1.00000
      5      -4.2356      1.00000
      6      -1.5058      1.00000
      7       1.7926      1.00000
      8       4.6596     -0.00000
      9       5.3590     -0.00000
     10       7.9083     -0.00000
     11       8.0073     -0.00000
     12      11.8857      0.00000
     13      12.2087      0.00000
     14      16.0428      0.00000
     15      16.1742      0.00000
     16      16.4696      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6635      1.00000
      2      -9.6457      1.00000
      3      -8.2959      1.00000
      4      -6.4857      1.00000
      5      -3.9790      1.00000
      6      -1.2552      1.00000
      7       2.0467      1.00000
      8       4.8779     -0.00000
      9       5.5667     -0.00000
     10       8.1076     -0.00000
     11       8.2028     -0.00000
     12      12.0224      0.00000
     13      12.3007      0.00000
     14      12.8128      0.00000
     15      13.6395      0.00000
     16      14.3600      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6635      1.00000
      2      -9.6457      1.00000
      3      -8.2959      1.00000
      4      -6.4857      1.00000
      5      -3.9790      1.00000
      6      -1.2552      1.00000
      7       2.0467      1.00000
      8       4.8779     -0.00000
      9       5.5667     -0.00000
     10       8.1076     -0.00000
     11       8.2028     -0.00000
     12      12.0224      0.00000
     13      12.3007      0.00000
     14      12.8128      0.00000
     15      13.6389      0.00000
     16      14.2236      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6635      1.00000
      2      -9.6457      1.00000
      3      -8.2959      1.00000
      4      -6.4857      1.00000
      5      -3.9790      1.00000
      6      -1.2552      1.00000
      7       2.0467      1.00000
      8       4.8779     -0.00000
      9       5.5667     -0.00000
     10       8.1076     -0.00000
     11       8.2028     -0.00000
     12      12.0224      0.00000
     13      12.3007      0.00000
     14      12.8128      0.00000
     15      13.6394      0.00000
     16      14.2595      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9205      1.00000
      2      -8.9003      1.00000
      3      -7.5467      1.00000
      4      -5.7324      1.00000
      5      -3.2120      1.00000
      6      -0.5068      1.00000
      7       2.7809      1.00282
      8       5.5038     -0.00000
      9       6.1802     -0.00000
     10       8.3738     -0.00000
     11       8.7452      0.00000
     12       9.2750      0.00000
     13       9.7605      0.00000
     14      10.8370      0.00000
     15      12.2771      0.00000
     16      12.6766      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9205      1.00000
      2      -8.9003      1.00000
      3      -7.5467      1.00000
      4      -5.7324      1.00000
      5      -3.2120      1.00000
      6      -0.5068      1.00000
      7       2.7809      1.00282
      8       5.5038     -0.00000
      9       6.1802     -0.00000
     10       8.3739     -0.00000
     11       8.7452      0.00000
     12       9.2750      0.00000
     13       9.7605      0.00000
     14      10.8370      0.00000
     15      12.2719      0.00000
     16      12.6248      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9205      1.00000
      2      -8.9003      1.00000
      3      -7.5467      1.00000
      4      -5.7324      1.00000
      5      -3.2120      1.00000
      6      -0.5068      1.00000
      7       2.7809      1.00282
      8       5.5038     -0.00000
      9       6.1802     -0.00000
     10       8.3739     -0.00000
     11       8.7452      0.00000
     12       9.2750      0.00000
     13       9.7605      0.00000
     14      10.8370      0.00000
     15      12.2715      0.00000
     16      12.6230      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6815      1.00000
      2      -7.6566      1.00000
      3      -6.2968      1.00000
      4      -4.4782      1.00000
      5      -1.9464      1.00000
      6       0.7150      1.00000
      7       3.7707     -0.00055
      8       5.0085     -0.00000
      9       6.0155     -0.00000
     10       6.7025     -0.00000
     11       7.1882     -0.00000
     12       7.3480     -0.00000
     13       8.7781      0.00000
     14       9.7215      0.00000
     15       9.9685      0.00000
     16      10.8842      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6815      1.00000
      2      -7.6566      1.00000
      3      -6.2968      1.00000
      4      -4.4782      1.00000
      5      -1.9464      1.00000
      6       0.7150      1.00000
      7       3.7707     -0.00055
      8       5.0085     -0.00000
      9       6.0155     -0.00000
     10       6.7025     -0.00000
     11       7.1882     -0.00000
     12       7.3480     -0.00000
     13       8.7781      0.00000
     14       9.7216      0.00000
     15       9.9686      0.00000
     16      10.8810      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6815      1.00000
      2      -7.6566      1.00000
      3      -6.2968      1.00000
      4      -4.4782      1.00000
      5      -1.9464      1.00000
      6       0.7150      1.00000
      7       3.7707     -0.00055
      8       5.0085     -0.00000
      9       6.0155     -0.00000
     10       6.7025     -0.00000
     11       7.1882     -0.00000
     12       7.3480     -0.00000
     13       8.7781      0.00000
     14       9.7216      0.00000
     15       9.9686      0.00000
     16      10.8818      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9436      1.00000
      2      -5.9115      1.00000
      3      -4.5449      1.00000
      4      -2.7327      1.00000
      5      -0.2663      1.00000
      6       1.1728      1.00000
      7       2.1212      1.00000
      8       2.8860      1.01599
      9       3.8024     -0.00025
     10       5.4460     -0.00000
     11       5.7381     -0.00000
     12       7.7339     -0.00000
     13       8.1948     -0.00000
     14       8.6849     -0.00000
     15       9.9664      0.00000
     16      10.9189      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9436      1.00000
      2      -5.9115      1.00000
      3      -4.5449      1.00000
      4      -2.7327      1.00000
      5      -0.2663      1.00000
      6       1.1728      1.00000
      7       2.1212      1.00000
      8       2.8861      1.01599
      9       3.8024     -0.00025
     10       5.4460     -0.00000
     11       5.7381     -0.00000
     12       7.7339     -0.00000
     13       8.1948     -0.00000
     14       8.6848     -0.00000
     15       9.9672      0.00000
     16      10.9348      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9436      1.00000
      2      -5.9115      1.00000
      3      -4.5449      1.00000
      4      -2.7327      1.00000
      5      -0.2663      1.00000
      6       1.1728      1.00000
      7       2.1212      1.00000
      8       2.8860      1.01599
      9       3.8025     -0.00025
     10       5.4460     -0.00000
     11       5.7381     -0.00000
     12       7.7339     -0.00000
     13       8.1948     -0.00000
     14       8.6849     -0.00000
     15       9.9668      0.00000
     16      10.9424      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.7032      1.00000
      2      -3.6652      1.00000
      3      -2.3123      1.00000
      4      -1.9723      1.00000
      5      -1.0380      1.00000
      6      -0.5351      1.00000
      7       0.5980      1.00000
      8       2.1804      1.00000
      9       2.5790      1.00002
     10       4.6710     -0.00000
     11       4.8783     -0.00000
     12       7.1611     -0.00000
     13       7.6698     -0.00000
     14       9.7942      0.00000
     15       9.9980      0.00000
     16      10.5064      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7032      1.00000
      2      -3.6652      1.00000
      3      -2.3123      1.00000
      4      -1.9723      1.00000
      5      -1.0380      1.00000
      6      -0.5352      1.00000
      7       0.5980      1.00000
      8       2.1804      1.00000
      9       2.5790      1.00002
     10       4.6710     -0.00000
     11       4.8783     -0.00000
     12       7.1611     -0.00000
     13       7.6698     -0.00000
     14       9.8144      0.00000
     15      10.0212      0.00000
     16      10.4650      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.7032      1.00000
      2      -3.6652      1.00000
      3      -2.3123      1.00000
      4      -1.9723      1.00000
      5      -1.0380      1.00000
      6      -0.5351      1.00000
      7       0.5980      1.00000
      8       2.1804      1.00000
      9       2.5790      1.00002
     10       4.6710     -0.00000
     11       4.8783     -0.00000
     12       7.1611     -0.00000
     13       7.6698     -0.00000
     14       9.7956      0.00000
     15       9.9884      0.00000
     16      10.5066      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1682      1.00000
      2      -9.1489      1.00000
      3      -7.7965      1.00000
      4      -5.9834      1.00000
      5      -3.4672      1.00000
      6      -0.7555      1.00000
      7       2.5417      1.00000
      8       5.3038     -0.00000
      9       5.9786     -0.00000
     10       8.4863     -0.00000
     11       8.5557     -0.00000
     12      10.9476      0.00000
     13      11.0004      0.00000
     14      11.5691      0.00000
     15      11.7768      0.00000
     16      12.5935      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1682      1.00000
      2      -9.1489      1.00000
      3      -7.7965      1.00000
      4      -5.9834      1.00000
      5      -3.4672      1.00000
      6      -0.7555      1.00000
      7       2.5417      1.00000
      8       5.3038     -0.00000
      9       5.9786     -0.00000
     10       8.4863     -0.00000
     11       8.5557     -0.00000
     12      10.9473      0.00000
     13      10.9993      0.00000
     14      11.5697      0.00000
     15      11.7510      0.00000
     16      12.5998      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1682      1.00000
      2      -9.1489      1.00000
      3      -7.7965      1.00000
      4      -5.9834      1.00000
      5      -3.4672      1.00000
      6      -0.7555      1.00000
      7       2.5417      1.00000
      8       5.3038     -0.00000
      9       5.9786     -0.00000
     10       8.4863     -0.00000
     11       8.5557     -0.00000
     12      10.9477      0.00000
     13      10.9996      0.00000
     14      11.5689      0.00000
     15      11.7650      0.00000
     16      12.5924      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1772      1.00000
      2      -8.1544      1.00000
      3      -6.7970      1.00000
      4      -4.9797      1.00000
      5      -2.4503      1.00000
      6       0.2336      1.00000
      7       3.4645     -0.03389
      8       5.9948     -0.00000
      9       6.7198     -0.00000
     10       7.2672     -0.00000
     11       7.9639     -0.00000
     12       8.9507      0.00000
     13       9.1875      0.00000
     14       9.5920      0.00000
     15       9.8061      0.00000
     16      10.3427      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1772      1.00000
      2      -8.1544      1.00000
      3      -6.7970      1.00000
      4      -4.9797      1.00000
      5      -2.4503      1.00000
      6       0.2336      1.00000
      7       3.4645     -0.03389
      8       5.9948     -0.00000
      9       6.7198     -0.00000
     10       7.2673     -0.00000
     11       7.9639     -0.00000
     12       8.9505      0.00000
     13       9.1882      0.00000
     14       9.5920      0.00000
     15       9.8085      0.00000
     16      10.3333      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1772      1.00000
      2      -8.1544      1.00000
      3      -6.7970      1.00000
      4      -4.9797      1.00000
      5      -2.4503      1.00000
      6       0.2336      1.00000
      7       3.4645     -0.03389
      8       5.9948     -0.00000
      9       6.7198     -0.00000
     10       7.2673     -0.00000
     11       7.9639     -0.00000
     12       8.9506      0.00000
     13       9.1875      0.00000
     14       9.5923      0.00000
     15       9.8062      0.00000
     16      10.2975      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1772      1.00000
      2      -8.1544      1.00000
      3      -6.7970      1.00000
      4      -4.9797      1.00000
      5      -2.4503      1.00000
      6       0.2336      1.00000
      7       3.4645     -0.03389
      8       5.9948     -0.00000
      9       6.7198     -0.00000
     10       7.2673     -0.00000
     11       7.9639     -0.00000
     12       8.9505      0.00000
     13       9.1875      0.00000
     14       9.5919      0.00000
     15       9.8063      0.00000
     16      10.2858      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1772      1.00000
      2      -8.1544      1.00000
      3      -6.7970      1.00000
      4      -4.9797      1.00000
      5      -2.4503      1.00000
      6       0.2336      1.00000
      7       3.4645     -0.03389
      8       5.9948     -0.00000
      9       6.7198     -0.00000
     10       7.2673     -0.00000
     11       7.9639     -0.00000
     12       8.9505      0.00000
     13       9.1874      0.00000
     14       9.5917      0.00000
     15       9.8067      0.00000
     16      10.2833      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1772      1.00000
      2      -8.1544      1.00000
      3      -6.7970      1.00000
      4      -4.9797      1.00000
      5      -2.4503      1.00000
      6       0.2336      1.00000
      7       3.4645     -0.03389
      8       5.9948     -0.00000
      9       6.7198     -0.00000
     10       7.2673     -0.00000
     11       7.9639     -0.00000
     12       8.9504      0.00000
     13       9.1874      0.00000
     14       9.5916      0.00000
     15       9.8065      0.00000
     16      10.2862      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6887      1.00000
      2      -6.6600      1.00000
      3      -5.2958      1.00000
      4      -3.4782      1.00000
      5      -0.9554      1.00000
      6       1.6212      1.00000
      7       3.1583      0.81193
      8       4.2638     -0.00000
      9       5.1692     -0.00000
     10       5.6327     -0.00000
     11       7.1355     -0.00000
     12       7.4940     -0.00000
     13       8.0389     -0.00000
     14       8.4784     -0.00000
     15       9.0618      0.00000
     16       9.6721      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6887      1.00000
      2      -6.6600      1.00000
      3      -5.2958      1.00000
      4      -3.4782      1.00000
      5      -0.9554      1.00000
      6       1.6212      1.00000
      7       3.1583      0.81190
      8       4.2638     -0.00000
      9       5.1692     -0.00000
     10       5.6327     -0.00000
     11       7.1355     -0.00000
     12       7.4940     -0.00000
     13       8.0389     -0.00000
     14       8.4790     -0.00000
     15       9.0619      0.00000
     16       9.6981      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6887      1.00000
      2      -6.6600      1.00000
      3      -5.2958      1.00000
      4      -3.4782      1.00000
      5      -0.9554      1.00000
      6       1.6212      1.00000
      7       3.1583      0.81191
      8       4.2638     -0.00000
      9       5.1692     -0.00000
     10       5.6328     -0.00000
     11       7.1355     -0.00000
     12       7.4940     -0.00000
     13       8.0389     -0.00000
     14       8.4785     -0.00000
     15       9.0619      0.00000
     16       9.6692      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6887      1.00000
      2      -6.6600      1.00000
      3      -5.2958      1.00000
      4      -3.4782      1.00000
      5      -0.9554      1.00000
      6       1.6212      1.00000
      7       3.1583      0.81192
      8       4.2638     -0.00000
      9       5.1692     -0.00000
     10       5.6327     -0.00000
     11       7.1355     -0.00000
     12       7.4941     -0.00000
     13       8.0389     -0.00000
     14       8.4780     -0.00000
     15       9.0633      0.00000
     16       9.6779      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6887      1.00000
      2      -6.6600      1.00000
      3      -5.2958      1.00000
      4      -3.4782      1.00000
      5      -0.9554      1.00000
      6       1.6212      1.00000
      7       3.1583      0.81191
      8       4.2638     -0.00000
      9       5.1692     -0.00000
     10       5.6328     -0.00000
     11       7.1355     -0.00000
     12       7.4940     -0.00000
     13       8.0389     -0.00000
     14       8.4786     -0.00000
     15       9.0622      0.00000
     16       9.6728      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6887      1.00000
      2      -6.6600      1.00000
      3      -5.2958      1.00000
      4      -3.4782      1.00000
      5      -0.9554      1.00000
      6       1.6212      1.00000
      7       3.1583      0.81191
      8       4.2638     -0.00000
      9       5.1692     -0.00000
     10       5.6327     -0.00000
     11       7.1355     -0.00000
     12       7.4940     -0.00000
     13       8.0389     -0.00000
     14       8.4794     -0.00000
     15       9.0619      0.00000
     16       9.6783      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6987      1.00000
      2      -4.6629      1.00000
      3      -3.2965      1.00000
      4      -1.5154      1.00000
      5      -0.2816      1.00000
      6       0.5095      1.00000
      7       1.3565      1.00000
      8       2.4422      1.00000
      9       3.7916     -0.00032
     10       4.0695     -0.00000
     11       6.2579     -0.00000
     12       6.7370     -0.00000
     13       7.7064     -0.00000
     14       8.4832     -0.00000
     15       9.0053      0.00000
     16       9.5976      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6987      1.00000
      2      -4.6629      1.00000
      3      -3.2965      1.00000
      4      -1.5154      1.00000
      5      -0.2816      1.00000
      6       0.5095      1.00000
      7       1.3566      1.00000
      8       2.4422      1.00000
      9       3.7916     -0.00032
     10       4.0695     -0.00000
     11       6.2579     -0.00000
     12       6.7370     -0.00000
     13       7.7070     -0.00000
     14       8.4735     -0.00000
     15       8.9965      0.00000
     16       9.7065      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6987      1.00000
      2      -4.6629      1.00000
      3      -3.2965      1.00000
      4      -1.5154      1.00000
      5      -0.2816      1.00000
      6       0.5095      1.00000
      7       1.3566      1.00000
      8       2.4422      1.00000
      9       3.7916     -0.00032
     10       4.0695     -0.00000
     11       6.2579     -0.00000
     12       6.7370     -0.00000
     13       7.7065     -0.00000
     14       8.4684     -0.00000
     15       8.9802      0.00000
     16       9.4165      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6987      1.00000
      2      -4.6629      1.00000
      3      -3.2965      1.00000
      4      -1.5154      1.00000
      5      -0.2816      1.00000
      6       0.5095      1.00000
      7       1.3565      1.00000
      8       2.4422      1.00000
      9       3.7916     -0.00032
     10       4.0695     -0.00000
     11       6.2579     -0.00000
     12       6.7370     -0.00000
     13       7.7067     -0.00000
     14       8.4674     -0.00000
     15       8.9890      0.00000
     16       9.3930      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6987      1.00000
      2      -4.6629      1.00000
      3      -3.2965      1.00000
      4      -1.5154      1.00000
      5      -0.2816      1.00000
      6       0.5095      1.00000
      7       1.3566      1.00000
      8       2.4422      1.00000
      9       3.7916     -0.00032
     10       4.0695     -0.00000
     11       6.2579     -0.00000
     12       6.7370     -0.00000
     13       7.7086     -0.00000
     14       8.4674     -0.00000
     15       8.9864      0.00000
     16       9.5456      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6987      1.00000
      2      -4.6629      1.00000
      3      -3.2965      1.00000
      4      -1.5154      1.00000
      5      -0.2816      1.00000
      6       0.5095      1.00000
      7       1.3566      1.00000
      8       2.4422      1.00000
      9       3.7916     -0.00032
     10       4.0695     -0.00000
     11       6.2579     -0.00000
     12       6.7370     -0.00000
     13       7.7067     -0.00000
     14       8.4682     -0.00000
     15       8.9785      0.00000
     16       9.6782      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.2188      1.00000
      2      -3.1974      1.00000
      3      -2.1869      1.00000
      4      -2.1698      1.00000
      5      -1.0517      1.00000
      6      -0.6662      1.00000
      7       0.7981      1.00000
      8       1.5597      1.00000
      9       3.5984     -0.01438
     10       3.7575     -0.00076
     11       5.8225     -0.00000
     12       6.2219     -0.00000
     13       7.3581     -0.00000
     14       8.2101     -0.00000
     15       9.0668      0.00000
     16       9.3253      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2188      1.00000
      2      -3.1974      1.00000
      3      -2.1869      1.00000
      4      -2.1698      1.00000
      5      -1.0517      1.00000
      6      -0.6662      1.00000
      7       0.7981      1.00000
      8       1.5597      1.00000
      9       3.5984     -0.01438
     10       3.7575     -0.00076
     11       5.8225     -0.00000
     12       6.2219     -0.00000
     13       7.3581     -0.00000
     14       8.2098     -0.00000
     15       9.0634      0.00000
     16       9.3212      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2188      1.00000
      2      -3.1974      1.00000
      3      -2.1869      1.00000
      4      -2.1698      1.00000
      5      -1.0517      1.00000
      6      -0.6662      1.00000
      7       0.7981      1.00000
      8       1.5597      1.00000
      9       3.5984     -0.01437
     10       3.7575     -0.00076
     11       5.8225     -0.00000
     12       6.2219     -0.00000
     13       7.3581     -0.00000
     14       8.2098     -0.00000
     15       9.0632      0.00000
     16       9.3190      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9367      1.00000
      2      -6.9094      1.00000
      3      -5.5461      1.00000
      4      -3.7281      1.00000
      5      -1.1984      1.00000
      6       1.4321      1.00000
      7       4.3400     -0.00000
      8       5.4423     -0.00000
      9       5.8571     -0.00000
     10       6.5259     -0.00000
     11       6.8543     -0.00000
     12       7.3010     -0.00000
     13       7.7909     -0.00000
     14       7.8932     -0.00000
     15       8.0382     -0.00000
     16       9.7817      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9367      1.00000
      2      -6.9094      1.00000
      3      -5.5461      1.00000
      4      -3.7281      1.00000
      5      -1.1984      1.00000
      6       1.4321      1.00000
      7       4.3400     -0.00000
      8       5.4423     -0.00000
      9       5.8571     -0.00000
     10       6.5259     -0.00000
     11       6.8543     -0.00000
     12       7.3010     -0.00000
     13       7.7907     -0.00000
     14       7.8932     -0.00000
     15       8.0380     -0.00000
     16       9.7112      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9367      1.00000
      2      -6.9094      1.00000
      3      -5.5461      1.00000
      4      -3.7281      1.00000
      5      -1.1984      1.00000
      6       1.4321      1.00000
      7       4.3400     -0.00000
      8       5.4423     -0.00000
      9       5.8571     -0.00000
     10       6.5258     -0.00000
     11       6.8543     -0.00000
     12       7.3010     -0.00000
     13       7.7906     -0.00000
     14       7.8932     -0.00000
     15       8.0379     -0.00000
     16       9.4952      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1956      1.00000
      2      -5.1625      1.00000
      3      -3.7944      1.00000
      4      -1.9914      1.00000
      5       0.4479      1.00000
      6       1.9010      1.00000
      7       2.7965      1.00386
      8       3.5423     -0.02672
      9       4.4601     -0.00000
     10       4.5965     -0.00000
     11       5.5247     -0.00000
     12       6.0598     -0.00000
     13       6.6850     -0.00000
     14       7.1797     -0.00000
     15       8.4588     -0.00000
     16       8.8426      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1956      1.00000
      2      -5.1625      1.00000
      3      -3.7944      1.00000
      4      -1.9914      1.00000
      5       0.4479      1.00000
      6       1.9010      1.00000
      7       2.7965      1.00386
      8       3.5423     -0.02672
      9       4.4601     -0.00000
     10       4.5965     -0.00000
     11       5.5247     -0.00000
     12       6.0597     -0.00000
     13       6.6849     -0.00000
     14       7.1798     -0.00000
     15       8.5565     -0.00000
     16       9.1679      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1956      1.00000
      2      -5.1625      1.00000
      3      -3.7944      1.00000
      4      -1.9914      1.00000
      5       0.4479      1.00000
      6       1.9010      1.00000
      7       2.7965      1.00386
      8       3.5423     -0.02672
      9       4.4601     -0.00000
     10       4.5965     -0.00000
     11       5.5247     -0.00000
     12       6.0598     -0.00000
     13       6.6850     -0.00000
     14       7.1797     -0.00000
     15       8.5329     -0.00000
     16       8.9811      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1956      1.00000
      2      -5.1625      1.00000
      3      -3.7944      1.00000
      4      -1.9914      1.00000
      5       0.4479      1.00000
      6       1.9010      1.00000
      7       2.7965      1.00386
      8       3.5423     -0.02672
      9       4.4601     -0.00000
     10       4.5965     -0.00000
     11       5.5247     -0.00000
     12       6.0598     -0.00000
     13       6.6850     -0.00000
     14       7.1797     -0.00000
     15       8.4588     -0.00000
     16       8.8314      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1956      1.00000
      2      -5.1625      1.00000
      3      -3.7944      1.00000
      4      -1.9914      1.00000
      5       0.4479      1.00000
      6       1.9010      1.00000
      7       2.7965      1.00386
      8       3.5423     -0.02672
      9       4.4601     -0.00000
     10       4.5965     -0.00000
     11       5.5247     -0.00000
     12       6.0598     -0.00000
     13       6.6850     -0.00000
     14       7.1798     -0.00000
     15       8.4567     -0.00000
     16       9.0320      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1956      1.00000
      2      -5.1625      1.00000
      3      -3.7944      1.00000
      4      -1.9914      1.00000
      5       0.4479      1.00000
      6       1.9010      1.00000
      7       2.7965      1.00386
      8       3.5423     -0.02672
      9       4.4600     -0.00000
     10       4.5965     -0.00000
     11       5.5247     -0.00000
     12       6.0598     -0.00000
     13       6.6849     -0.00000
     14       7.1797     -0.00000
     15       8.7730      0.00000
     16       9.2138      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9506      1.00000
      2      -2.9172      1.00000
      3      -1.5701      1.00000
      4      -1.2191      1.00000
      5      -0.3061      1.00000
      6       0.1835      1.00000
      7       1.3246      1.00000
      8       2.8081      1.00479
      9       3.1670      0.78256
     10       4.0666     -0.00000
     11       4.8588     -0.00000
     12       5.6128     -0.00000
     13       5.9149     -0.00000
     14       6.8057     -0.00000
     15       7.9238     -0.00000
     16       8.2830     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9506      1.00000
      2      -2.9172      1.00000
      3      -1.5701      1.00000
      4      -1.2191      1.00000
      5      -0.3061      1.00000
      6       0.1835      1.00000
      7       1.3246      1.00000
      8       2.8081      1.00479
      9       3.1670      0.78266
     10       4.0666     -0.00000
     11       4.8588     -0.00000
     12       5.6128     -0.00000
     13       5.9149     -0.00000
     14       6.8057     -0.00000
     15       7.9211     -0.00000
     16       8.3542     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9506      1.00000
      2      -2.9172      1.00000
      3      -1.5701      1.00000
      4      -1.2191      1.00000
      5      -0.3061      1.00000
      6       0.1835      1.00000
      7       1.3246      1.00000
      8       2.8081      1.00479
      9       3.1671      0.78246
     10       4.0666     -0.00000
     11       4.8588     -0.00000
     12       5.6128     -0.00000
     13       5.9149     -0.00000
     14       6.8057     -0.00000
     15       7.9205     -0.00000
     16       8.2885     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9506      1.00000
      2      -2.9172      1.00000
      3      -1.5701      1.00000
      4      -1.2191      1.00000
      5      -0.3061      1.00000
      6       0.1835      1.00000
      7       1.3246      1.00000
      8       2.8081      1.00479
      9       3.1670      0.78256
     10       4.0666     -0.00000
     11       4.8588     -0.00000
     12       5.6128     -0.00000
     13       5.9149     -0.00000
     14       6.8057     -0.00000
     15       7.9225     -0.00000
     16       8.4786     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9506      1.00000
      2      -2.9172      1.00000
      3      -1.5701      1.00000
      4      -1.2191      1.00000
      5      -0.3061      1.00000
      6       0.1835      1.00000
      7       1.3246      1.00000
      8       2.8081      1.00479
      9       3.1671      0.78243
     10       4.0666     -0.00000
     11       4.8588     -0.00000
     12       5.6128     -0.00000
     13       5.9149     -0.00000
     14       6.8057     -0.00000
     15       7.9238     -0.00000
     16       8.3925     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9506      1.00000
      2      -2.9172      1.00000
      3      -1.5701      1.00000
      4      -1.2191      1.00000
      5      -0.3061      1.00000
      6       0.1835      1.00000
      7       1.3246      1.00000
      8       2.8081      1.00479
      9       3.1670      0.78261
     10       4.0666     -0.00000
     11       4.8588     -0.00000
     12       5.6127     -0.00000
     13       5.9149     -0.00000
     14       6.8057     -0.00000
     15       7.9363     -0.00000
     16       8.3790     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1981      1.00000
      2      -3.1651      1.00000
      3      -1.8057      1.00000
      4      -0.0818      1.00000
      5       1.1892      1.00000
      6       1.2041      1.00000
      7       1.8031      1.00000
      8       2.2058      1.00000
      9       2.9507      1.03045
     10       3.4664     -0.03424
     11       4.2222     -0.00000
     12       5.3029     -0.00000
     13       5.3353     -0.00000
     14       5.9957     -0.00000
     15       7.9018     -0.00000
     16       8.0139     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1981      1.00000
      2      -3.1651      1.00000
      3      -1.8057      1.00000
      4      -0.0818      1.00000
      5       1.1892      1.00000
      6       1.2041      1.00000
      7       1.8031      1.00000
      8       2.2058      1.00000
      9       2.9507      1.03045
     10       3.4663     -0.03424
     11       4.2222     -0.00000
     12       5.3029     -0.00000
     13       5.3353     -0.00000
     14       5.9957     -0.00000
     15       7.8839     -0.00000
     16       7.9267     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1981      1.00000
      2      -3.1651      1.00000
      3      -1.8057      1.00000
      4      -0.0818      1.00000
      5       1.1892      1.00000
      6       1.2041      1.00000
      7       1.8031      1.00000
      8       2.2058      1.00000
      9       2.9507      1.03045
     10       3.4663     -0.03424
     11       4.2222     -0.00000
     12       5.3029     -0.00000
     13       5.3353     -0.00000
     14       5.9957     -0.00000
     15       7.8985     -0.00000
     16       7.9604     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.7183      1.00000
      2      -1.6932      1.00000
      3      -0.7268      1.00000
      4      -0.6665      1.00000
      5       0.4000      1.00000
      6       0.7558      1.00000
      7       0.9979      1.00000
      8       1.8010      1.00000
      9       2.3184      1.00000
     10       2.5828      1.00002
     11       3.9118     -0.00001
     12       5.1943     -0.00000
     13       5.4582     -0.00000
     14       5.5937     -0.00000
     15       7.3102     -0.00000
     16       7.6889     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7183      1.00000
      2      -1.6932      1.00000
      3      -0.7268      1.00000
      4      -0.6665      1.00000
      5       0.3999      1.00000
      6       0.7558      1.00000
      7       0.9979      1.00000
      8       1.8010      1.00000
      9       2.3184      1.00000
     10       2.5828      1.00002
     11       3.9118     -0.00001
     12       5.1942     -0.00000
     13       5.4582     -0.00000
     14       5.5937     -0.00000
     15       7.3066     -0.00000
     16       7.6386     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7183      1.00000
      2      -1.6932      1.00000
      3      -0.7268      1.00000
      4      -0.6665      1.00000
      5       0.4000      1.00000
      6       0.7558      1.00000
      7       0.9979      1.00000
      8       1.8010      1.00000
      9       2.3184      1.00000
     10       2.5828      1.00002
     11       3.9118     -0.00001
     12       5.1943     -0.00000
     13       5.4582     -0.00000
     14       5.5937     -0.00000
     15       7.3070     -0.00000
     16       7.6455     -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   5.465  -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   5.465
  0.000   0.000   5.465  -0.000   0.000  15.756  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.765  -0.000
  0.000   0.000   0.000  -0.000   5.465   0.000  -0.000  15.756
 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   5.465   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   5.465
 -0.000  -0.000   5.465   0.000   0.000  15.756   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.765  -0.000
 -0.000  -0.000   0.000  -0.000   5.465   0.000  -0.000  15.756
 total augmentation occupancy for first ion, spin component:           1
116.403 -62.165  -0.000  -0.198   0.000   0.000  -0.003  -0.000
-62.165  33.200   0.000   0.097  -0.000  -0.000   0.003   0.000
 -0.000   0.000   2.101  -0.000   0.000  -0.326   0.000  -0.000
 -0.198   0.097  -0.000   1.599   0.000   0.000  -0.246  -0.000
  0.000  -0.000   0.000   0.000   2.101   0.000  -0.000  -0.326
  0.000  -0.000  -0.326   0.000   0.000   0.051  -0.000  -0.000
 -0.003   0.003   0.000  -0.246  -0.000  -0.000   0.038   0.000
 -0.000   0.000  -0.000  -0.000  -0.326  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.001   0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.001  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0012: real time      0.0012
    FORHF :  cpu time    197.9254: real time    198.6021
    FORNL :  cpu time      0.2600: real time      0.2620
    FORCOR:  cpu time      1.2577: real time      1.2608
    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
 -----------------------------------------------------------------------------------------------
   -.404E-05 0.120E-05 0.182E+03   0.395E-13 0.261E-13 -.182E+03   0.525E-05 -.122E-05 -.934E+00
   0.171E-04 -.751E-05 0.941E+02   0.165E-13 0.950E-14 -.940E+02   -.239E-04 0.137E-04 -.152E+00
   -.174E-04 0.109E-04 -.371E-01   -.159E-12 -.935E-13 0.167E-01   0.150E-04 -.776E-05 0.376E-01
   -.212E-04 -.113E-04 -.937E+02   0.147E-12 0.877E-13 0.937E+02   0.277E-04 0.111E-04 0.567E-01
   -.313E-05 0.190E-04 -.183E+03   -.403E-13 -.264E-13 0.182E+03   -.195E-05 -.218E-04 0.993E+00
 -----------------------------------------------------------------------------------------------
   -.312E-04 0.120E-04 -.504E-02   0.439E-14 0.346E-14 -.568E-13   0.220E-04 -.601E-05 0.819E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000003     -0.000001      0.034267
      0.00000      0.00000      2.38671        -0.000006      0.000005     -0.066966
      1.42873      0.82488      4.67089        -0.000002      0.000002      0.017098
      2.85746      1.64976      6.96185         0.000008     -0.000002      0.025590
      0.00000      0.00000      9.33782        -0.000003     -0.000003     -0.009989
 -----------------------------------------------------------------------------------
    total drift:                               -0.000009      0.000006     -0.004343


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89010030 eV

  energy  without entropy=      -13.89234001  energy(sigma->0) =      -13.89084687
 
 d Force =-0.3184862E-03[-0.125E-02, 0.615E-03]  d Energy =-0.2222895E-03-0.962E-04
 d Force =-0.4067404E+01[-0.408E+01,-0.405E+01]  d Ewald  =-0.4067403E+01-0.169E-05


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


    POTLOK:  cpu time      1.2566: real time      1.2597


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.267E-03   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.4945
 eigenvalue spectrum of G is  4.4945


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


    WAVPRE:  cpu time      0.0040: real time      0.0493
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0540: real time      0.0542
    POTLOK:  cpu time      1.2560: real time      1.2591
    EDDIAG:  cpu time    251.0320: real time    251.9673
    CHARGE:  cpu time      0.1438: real time      0.1445
 writing wavefunctions
     LOOP+:  cpu time   3972.9600: real time   3987.9965


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


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      0.7964: real time      0.7980
    TRIAL :  cpu time    250.7834: real time    251.7086
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1432: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time    252.1878: real time    253.1656

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4518501E-02  (-0.2582875E-02)
 number of electron      15.0000000 magnetization      -0.0000107
 augmentation part       -0.0011755 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.05509814
  -Hartree energ DENC   =      -709.86470007
  -exchange      EXHF   =        33.33800119
  -V(xc)+E(xc)   XCENC  =       -83.53285661
  PAW double counting   =    101558.31737589  -101457.36447522
  entropy T*S    EENTRO =         0.00172353
  eigenvalues    EBANDS =       -34.41716184
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88557235 eV

  energy without entropy =      -13.88729588  energy(sigma->0) =      -13.88614686
  exchange ACFDT corr.  =        -0.00218157  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      0.7967: real time      0.7984
    TRIAL :  cpu time    250.0154: real time    250.9451
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1429: real time      0.1436
    --------------------------------------------
      LOOP:  cpu time    251.4156: real time    252.3489

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1639087E-02  (-0.2402648E-02)
 number of electron      15.0000000 magnetization      -0.0000094
 augmentation part       -0.0011767 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.05509814
  -Hartree energ DENC   =      -709.63119804
  -exchange      EXHF   =        33.33666145
  -V(xc)+E(xc)   XCENC  =       -83.53322864
  PAW double counting   =    101549.16093342  -101448.20801287
  entropy T*S    EENTRO =         0.00170864
  eigenvalues    EBANDS =       -34.65057267
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88721143 eV

  energy without entropy =      -13.88892007  energy(sigma->0) =      -13.88778098
  exchange ACFDT corr.  =        -0.00218889  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4579: real time      0.4593
    SETDIJ:  cpu time      0.7991: real time      0.8008
    TRIAL :  cpu time    250.0214: real time    250.9565
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1436: real time      0.1443
    --------------------------------------------
      LOOP:  cpu time    251.4247: real time    252.3635

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1649959E-02  (-0.1103360E-02)
 number of electron      15.0000000 magnetization      -0.0000082
 augmentation part       -0.0011804 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.05509814
  -Hartree energ DENC   =      -709.57121539
  -exchange      EXHF   =        33.33556772
  -V(xc)+E(xc)   XCENC  =       -83.53349576
  PAW double counting   =    101540.88769021  -101439.93479291
  entropy T*S    EENTRO =         0.00171963
  eigenvalues    EBANDS =       -34.71080628
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88886139 eV

  energy without entropy =      -13.89058102  energy(sigma->0) =      -13.88943460
  exchange ACFDT corr.  =        -0.00229274  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4576: real time      0.4591
    SETDIJ:  cpu time      0.7974: real time      0.7992
    TRIAL :  cpu time    249.5408: real time    250.4794
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1434: real time      0.1441
    --------------------------------------------
      LOOP:  cpu time    250.9418: real time    251.8843

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8237983E-03  (-0.5679034E-03)
 number of electron      15.0000000 magnetization      -0.0000072
 augmentation part       -0.0011810 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.05509814
  -Hartree energ DENC   =      -709.68672028
  -exchange      EXHF   =        33.33506195
  -V(xc)+E(xc)   XCENC  =       -83.53358706
  PAW double counting   =    101539.79865014  -101438.84577445
  entropy T*S    EENTRO =         0.00172783
  eigenvalues    EBANDS =       -34.59551751
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88968519 eV

  energy without entropy =      -13.89141302  energy(sigma->0) =      -13.89026113
  exchange ACFDT corr.  =        -0.00227802  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4577: real time      0.4592
    SETDIJ:  cpu time      0.7962: real time      0.7979
    TRIAL :  cpu time    249.1328: real time    250.0644
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1431: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time    250.5326: real time    251.4680

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3470700E-03  (-0.3095502E-03)
 number of electron      15.0000000 magnetization      -0.0000064
 augmentation part       -0.0011769 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.05509814
  -Hartree energ DENC   =      -709.75935321
  -exchange      EXHF   =        33.33470357
  -V(xc)+E(xc)   XCENC  =       -83.53366690
  PAW double counting   =    101549.09610037  -101448.14329025
  entropy T*S    EENTRO =         0.00172281
  eigenvalues    EBANDS =       -34.52273605
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89003226 eV

  energy without entropy =      -13.89175507  energy(sigma->0) =      -13.89060653
  exchange ACFDT corr.  =        -0.00220183  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4568: real time      0.4582
    SETDIJ:  cpu time      0.7959: real time      0.7977
    TRIAL :  cpu time    249.2574: real time    250.2010
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1430: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time    250.6557: real time    251.6032

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1930221E-03  (-0.1173722E-03)
 number of electron      15.0000000 magnetization      -0.0000058
 augmentation part       -0.0011702 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.05509814
  -Hartree energ DENC   =      -709.71599566
  -exchange      EXHF   =        33.33430070
  -V(xc)+E(xc)   XCENC  =       -83.53378224
  PAW double counting   =    101565.45255689  -101464.49976370
  entropy T*S    EENTRO =         0.00171433
  eigenvalues    EBANDS =       -34.56574647
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89022528 eV

  energy without entropy =      -13.89193961  energy(sigma->0) =      -13.89079673
  exchange ACFDT corr.  =        -0.00220604  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4573: real time      0.4587
    SETDIJ:  cpu time      0.7971: real time      0.7988
    TRIAL :  cpu time    249.6492: real time    250.5852
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1432: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time    251.0494: real time    251.9893

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8736247E-04  (-0.6981455E-04)
 number of electron      15.0000000 magnetization      -0.0000054
 augmentation part       -0.0011630 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.05509814
  -Hartree energ DENC   =      -709.65287414
  -exchange      EXHF   =        33.33403595
  -V(xc)+E(xc)   XCENC  =       -83.53386386
  PAW double counting   =    101584.46287650  -101483.51010287
  entropy T*S    EENTRO =         0.00171235
  eigenvalues    EBANDS =       -34.62858095
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89031265 eV

  energy without entropy =      -13.89202500  energy(sigma->0) =      -13.89088343
  exchange ACFDT corr.  =        -0.00220970  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4580: real time      0.4595
    SETDIJ:  cpu time      0.7971: real time      0.7988
    TRIAL :  cpu time    251.0471: real time    251.9998
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1428: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time    252.4476: real time    253.4042

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4716993E-04  (-0.5213547E-04)
 number of electron      15.0000000 magnetization      -0.0000050
 augmentation part       -0.0011554 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.05509814
  -Hartree energ DENC   =      -709.64690254
  -exchange      EXHF   =        33.33403637
  -V(xc)+E(xc)   XCENC  =       -83.53385942
  PAW double counting   =    101602.97671111  -101502.02389306
  entropy T*S    EENTRO =         0.00171431
  eigenvalues    EBANDS =       -34.63464701
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89035982 eV

  energy without entropy =      -13.89207413  energy(sigma->0) =      -13.89093125
  exchange ACFDT corr.  =        -0.00221158  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4580: real time      0.4594
    SETDIJ:  cpu time      0.7979: real time      0.7997
    TRIAL :  cpu time    250.7889: real time    251.7357
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1423: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time    252.1897: real time    253.1404

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3660948E-04  (-0.2662858E-04)
 number of electron      15.0000000 magnetization      -0.0000046
 augmentation part       -0.0011478 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.05509814
  -Hartree energ DENC   =      -709.67456949
  -exchange      EXHF   =        33.33415918
  -V(xc)+E(xc)   XCENC  =       -83.53381631
  PAW double counting   =    101619.85837064  -101518.90556054
  entropy T*S    EENTRO =         0.00171368
  eigenvalues    EBANDS =       -34.60717660
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89039642 eV

  energy without entropy =      -13.89211010  energy(sigma->0) =      -13.89096765
  exchange ACFDT corr.  =        -0.00221229  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4578: real time      0.4592
    SETDIJ:  cpu time      0.7981: real time      0.7998
    TRIAL :  cpu time    250.3028: real time    251.2531
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1432: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time    251.7046: real time    252.6587

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2183463E-04  (-0.1640833E-04)
 number of electron      15.0000000 magnetization      -0.0000044
 augmentation part       -0.0011402 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.05509814
  -Hartree energ DENC   =      -709.68690065
  -exchange      EXHF   =        33.33421615
  -V(xc)+E(xc)   XCENC  =       -83.53379552
  PAW double counting   =    101634.62498389  -101533.67214737
  entropy T*S    EENTRO =         0.00171017
  eigenvalues    EBANDS =       -34.59497082
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89041826 eV

  energy without entropy =      -13.89212843  energy(sigma->0) =      -13.89098832
  exchange ACFDT corr.  =        -0.00221307  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4581: real time      0.4596
    SETDIJ:  cpu time      0.7985: real time      0.8002
    TRIAL :  cpu time    250.5097: real time    251.4563
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1436: real time      0.1442
    --------------------------------------------
      LOOP:  cpu time    251.9125: real time    252.8630

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1221364E-04  (-0.1002180E-04)
 number of electron      15.0000000 magnetization      -0.0000041
 augmentation part       -0.0011329 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.05509814
  -Hartree energ DENC   =      -709.67802205
  -exchange      EXHF   =        33.33418121
  -V(xc)+E(xc)   XCENC  =       -83.53380456
  PAW double counting   =    101647.72364443  -101546.77081232
  entropy T*S    EENTRO =         0.00170705
  eigenvalues    EBANDS =       -34.60380974
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89043047 eV

  energy without entropy =      -13.89213752  energy(sigma->0) =      -13.89099949
  exchange ACFDT corr.  =        -0.00221415  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4583: real time      0.4597
    SETDIJ:  cpu time      0.7985: real time      0.8002
    TRIAL :  cpu time    250.9023: real time    251.8494
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    249.7064: real time    250.6564
    CHARGE:  cpu time      0.1437: real time      0.1444
    --------------------------------------------
      LOOP:  cpu time    502.0120: real time    503.9130

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7084689E-05  (-0.4476615E-05)
 number of electron      15.0000000 magnetization      -0.0000039
 augmentation part       -0.0011263 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.05509814
  -Hartree energ DENC   =      -709.66920021
  -exchange      EXHF   =        33.33409370
  -V(xc)+E(xc)   XCENC  =       -83.53381900
  PAW double counting   =    101659.38180339  -101558.42896515
  entropy T*S    EENTRO =         0.00170562
  eigenvalues    EBANDS =       -34.61257286
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89043756 eV

  energy without entropy =      -13.89214318  energy(sigma->0) =      -13.89100610
  exchange ACFDT corr.  =        -0.00221514  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9872


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8096       2 -69.6955       3 -69.7496       4 -69.7021       5 -69.8173
 
 
 
 E-fermi :   3.2524     XC(G=0):  -5.1126     alpha+bet : -8.9779

 Fermi energy:         3.2524067686

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8924      1.00000
      2      -9.9012      1.00000
      3      -8.5496      1.00000
      4      -6.7232      1.00000
      5      -4.2426      1.00000
      6      -1.5054      1.00000
      7       1.7776      1.00000
      8       4.6599     -0.00000
      9       5.3550     -0.00000
     10       7.9079     -0.00000
     11       8.0027     -0.00000
     12      11.8851      0.00000
     13      12.2051      0.00000
     14      16.0503      0.00000
     15      16.1912      0.00000
     16      16.3211      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6448      1.00000
      2      -9.6529      1.00000
      3      -8.3000      1.00000
      4      -6.4719      1.00000
      5      -3.9860      1.00000
      6      -1.2547      1.00000
      7       2.0317      1.00000
      8       4.8782     -0.00000
      9       5.5627     -0.00000
     10       8.1073     -0.00000
     11       8.1983     -0.00000
     12      12.0233      0.00000
     13      12.3007      0.00000
     14      12.8250      0.00000
     15      13.6340      0.00000
     16      14.1713      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6448      1.00000
      2      -9.6529      1.00000
      3      -8.3000      1.00000
      4      -6.4719      1.00000
      5      -3.9860      1.00000
      6      -1.2547      1.00000
      7       2.0317      1.00000
      8       4.8782     -0.00000
      9       5.5627     -0.00000
     10       8.1073     -0.00000
     11       8.1983     -0.00000
     12      12.0233      0.00000
     13      12.3007      0.00000
     14      12.8250      0.00000
     15      13.6343      0.00000
     16      14.2209      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6448      1.00000
      2      -9.6529      1.00000
      3      -8.3000      1.00000
      4      -6.4719      1.00000
      5      -3.9860      1.00000
      6      -1.2547      1.00000
      7       2.0317      1.00000
      8       4.8782     -0.00000
      9       5.5627     -0.00000
     10       8.1073     -0.00000
     11       8.1983     -0.00000
     12      12.0233      0.00000
     13      12.3007      0.00000
     14      12.8250      0.00000
     15      13.6345      0.00000
     16      14.4674      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9017      1.00000
      2      -8.9075      1.00000
      3      -7.5508      1.00000
      4      -5.7184      1.00000
      5      -3.2190      1.00000
      6      -0.5061      1.00000
      7       2.7666      1.00161
      8       5.5040     -0.00000
      9       6.1765     -0.00000
     10       8.3823     -0.00000
     11       8.7436      0.00000
     12       9.2797      0.00000
     13       9.7581      0.00000
     14      10.8318      0.00000
     15      12.2813      0.00000
     16      12.6314      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9017      1.00000
      2      -8.9075      1.00000
      3      -7.5508      1.00000
      4      -5.7184      1.00000
      5      -3.2190      1.00000
      6      -0.5061      1.00000
      7       2.7666      1.00161
      8       5.5040     -0.00000
      9       6.1765     -0.00000
     10       8.3823     -0.00000
     11       8.7436      0.00000
     12       9.2797      0.00000
     13       9.7581      0.00000
     14      10.8318      0.00000
     15      12.5372      0.00000
     16      12.6358      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9017      1.00000
      2      -8.9075      1.00000
      3      -7.5508      1.00000
      4      -5.7184      1.00000
      5      -3.2190      1.00000
      6      -0.5061      1.00000
      7       2.7666      1.00161
      8       5.5040     -0.00000
      9       6.1765     -0.00000
     10       8.3823     -0.00000
     11       8.7436      0.00000
     12       9.2797      0.00000
     13       9.7581      0.00000
     14      10.8318      0.00000
     15      12.2756      0.00000
     16      12.6260      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6624      1.00000
      2      -7.6639      1.00000
      3      -6.3011      1.00000
      4      -4.4641      1.00000
      5      -1.9532      1.00000
      6       0.7160      1.00000
      7       3.7645     -0.00086
      8       5.0202     -0.00000
      9       6.0069     -0.00000
     10       6.7049     -0.00000
     11       7.1857     -0.00000
     12       7.3429     -0.00000
     13       8.7915      0.00000
     14       9.7198      0.00000
     15       9.9645      0.00000
     16      11.2974      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6624      1.00000
      2      -7.6639      1.00000
      3      -6.3011      1.00000
      4      -4.4641      1.00000
      5      -1.9532      1.00000
      6       0.7160      1.00000
      7       3.7645     -0.00086
      8       5.0202     -0.00000
      9       6.0069     -0.00000
     10       6.7049     -0.00000
     11       7.1857     -0.00000
     12       7.3429     -0.00000
     13       8.7915      0.00000
     14       9.7195      0.00000
     15       9.9642      0.00000
     16      10.8765      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6624      1.00000
      2      -7.6639      1.00000
      3      -6.3011      1.00000
      4      -4.4641      1.00000
      5      -1.9532      1.00000
      6       0.7160      1.00000
      7       3.7645     -0.00086
      8       5.0202     -0.00000
      9       6.0069     -0.00000
     10       6.7049     -0.00000
     11       7.1857     -0.00000
     12       7.3429     -0.00000
     13       8.7915      0.00000
     14       9.7195      0.00000
     15       9.9642      0.00000
     16      10.8770      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9240      1.00000
      2      -5.9189      1.00000
      3      -4.5495      1.00000
      4      -2.7186      1.00000
      5      -0.2718      1.00000
      6       1.1909      1.00000
      7       2.1200      1.00000
      8       2.8829      1.01276
      9       3.7979     -0.00039
     10       5.4577     -0.00000
     11       5.7264     -0.00000
     12       7.7290     -0.00000
     13       8.1930     -0.00000
     14       8.6809     -0.00000
     15       9.9711      0.00000
     16      11.0510      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9240      1.00000
      2      -5.9189      1.00000
      3      -4.5495      1.00000
      4      -2.7186      1.00000
      5      -0.2718      1.00000
      6       1.1909      1.00000
      7       2.1200      1.00000
      8       2.8829      1.01276
      9       3.7979     -0.00039
     10       5.4577     -0.00000
     11       5.7264     -0.00000
     12       7.7290     -0.00000
     13       8.1930     -0.00000
     14       8.6809     -0.00000
     15       9.9764      0.00000
     16      10.9643      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9240      1.00000
      2      -5.9189      1.00000
      3      -4.5495      1.00000
      4      -2.7186      1.00000
      5      -0.2718      1.00000
      6       1.1909      1.00000
      7       2.1200      1.00000
      8       2.8829      1.01276
      9       3.7979     -0.00039
     10       5.4577     -0.00000
     11       5.7264     -0.00000
     12       7.7290     -0.00000
     13       8.1930     -0.00000
     14       8.6809     -0.00000
     15       9.9666      0.00000
     16      10.9128      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6829      1.00000
      2      -3.6727      1.00000
      3      -2.3170      1.00000
      4      -1.9513      1.00000
      5      -1.0408      1.00000
      6      -0.5286      1.00000
      7       0.5969      1.00000
      8       2.1823      1.00000
      9       2.5835      1.00001
     10       4.6678     -0.00000
     11       4.8757     -0.00000
     12       7.1618     -0.00000
     13       7.6559     -0.00000
     14       9.7886      0.00000
     15       9.9931      0.00000
     16      10.5009      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6829      1.00000
      2      -3.6727      1.00000
      3      -2.3170      1.00000
      4      -1.9513      1.00000
      5      -1.0408      1.00000
      6      -0.5286      1.00000
      7       0.5969      1.00000
      8       2.1823      1.00000
      9       2.5835      1.00001
     10       4.6678     -0.00000
     11       4.8757     -0.00000
     12       7.1618     -0.00000
     13       7.6559     -0.00000
     14       9.7871      0.00000
     15       9.9930      0.00000
     16      10.5060      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6829      1.00000
      2      -3.6727      1.00000
      3      -2.3170      1.00000
      4      -1.9513      1.00000
      5      -1.0408      1.00000
      6      -0.5286      1.00000
      7       0.5969      1.00000
      8       2.1823      1.00000
      9       2.5835      1.00001
     10       4.6678     -0.00000
     11       4.8757     -0.00000
     12       7.1618     -0.00000
     13       7.6559     -0.00000
     14       9.7877      0.00000
     15       9.9873      0.00000
     16      10.5056      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1494      1.00000
      2      -9.1560      1.00000
      3      -7.8006      1.00000
      4      -5.9695      1.00000
      5      -3.4742      1.00000
      6      -0.7548      1.00000
      7       2.5271      1.00000
      8       5.3040     -0.00000
      9       5.9747     -0.00000
     10       8.4865     -0.00000
     11       8.5522     -0.00000
     12      10.9689      0.00000
     13      11.0147      0.00000
     14      11.5614      0.00000
     15      11.7372      0.00000
     16      12.6252      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1494      1.00000
      2      -9.1560      1.00000
      3      -7.8006      1.00000
      4      -5.9695      1.00000
      5      -3.4742      1.00000
      6      -0.7548      1.00000
      7       2.5271      1.00000
      8       5.3040     -0.00000
      9       5.9747     -0.00000
     10       8.4865     -0.00000
     11       8.5522     -0.00000
     12      10.9686      0.00000
     13      11.0152      0.00000
     14      11.5634      0.00000
     15      11.7535      0.00000
     16      12.5994      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1494      1.00000
      2      -9.1560      1.00000
      3      -7.8006      1.00000
      4      -5.9695      1.00000
      5      -3.4742      1.00000
      6      -0.7548      1.00000
      7       2.5271      1.00000
      8       5.3040     -0.00000
      9       5.9747     -0.00000
     10       8.4865     -0.00000
     11       8.5522     -0.00000
     12      10.9686      0.00000
     13      11.0152      0.00000
     14      11.5646      0.00000
     15      11.7492      0.00000
     16      12.6067      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1583      1.00000
      2      -8.1617      1.00000
      3      -6.8012      1.00000
      4      -4.9657      1.00000
      5      -2.4572      1.00000
      6       0.2345      1.00000
      7       3.4516     -0.02520
      8       5.9966     -0.00000
      9       6.7199     -0.00000
     10       7.2812     -0.00000
     11       7.9557     -0.00000
     12       8.9589      0.00000
     13       9.1840      0.00000
     14       9.5899      0.00000
     15       9.8113      0.00000
     16      10.2811      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1582      1.00000
      2      -8.1617      1.00000
      3      -6.8012      1.00000
      4      -4.9657      1.00000
      5      -2.4572      1.00000
      6       0.2345      1.00000
      7       3.4516     -0.02520
      8       5.9966     -0.00000
      9       6.7199     -0.00000
     10       7.2812     -0.00000
     11       7.9557     -0.00000
     12       8.9589      0.00000
     13       9.1840      0.00000
     14       9.5905      0.00000
     15       9.8111      0.00000
     16      10.2831      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1582      1.00000
      2      -8.1617      1.00000
      3      -6.8012      1.00000
      4      -4.9657      1.00000
      5      -2.4572      1.00000
      6       0.2345      1.00000
      7       3.4516     -0.02520
      8       5.9966     -0.00000
      9       6.7199     -0.00000
     10       7.2812     -0.00000
     11       7.9557     -0.00000
     12       8.9589      0.00000
     13       9.1840      0.00000
     14       9.5900      0.00000
     15       9.8116      0.00000
     16      10.2852      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1583      1.00000
      2      -8.1617      1.00000
      3      -6.8012      1.00000
      4      -4.9657      1.00000
      5      -2.4572      1.00000
      6       0.2345      1.00000
      7       3.4516     -0.02520
      8       5.9966     -0.00000
      9       6.7199     -0.00000
     10       7.2812     -0.00000
     11       7.9557     -0.00000
     12       8.9589      0.00000
     13       9.1840      0.00000
     14       9.5901      0.00000
     15       9.8112      0.00000
     16      10.2808      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1582      1.00000
      2      -8.1617      1.00000
      3      -6.8012      1.00000
      4      -4.9657      1.00000
      5      -2.4572      1.00000
      6       0.2345      1.00000
      7       3.4516     -0.02520
      8       5.9966     -0.00000
      9       6.7199     -0.00000
     10       7.2812     -0.00000
     11       7.9557     -0.00000
     12       8.9589      0.00000
     13       9.1840      0.00000
     14       9.5902      0.00000
     15       9.8111      0.00000
     16      10.2902      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1582      1.00000
      2      -8.1617      1.00000
      3      -6.8012      1.00000
      4      -4.9657      1.00000
      5      -2.4572      1.00000
      6       0.2345      1.00000
      7       3.4516     -0.02520
      8       5.9966     -0.00000
      9       6.7199     -0.00000
     10       7.2812     -0.00000
     11       7.9557     -0.00000
     12       8.9589      0.00000
     13       9.1840      0.00000
     14       9.5900      0.00000
     15       9.8112      0.00000
     16      10.2814      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6694      1.00000
      2      -6.6674      1.00000
      3      -5.3002      1.00000
      4      -3.4640      1.00000
      5      -0.9620      1.00000
      6       1.6230      1.00000
      7       3.1771      0.79184
      8       4.2575     -0.00000
      9       5.1556     -0.00000
     10       5.6287     -0.00000
     11       7.1482     -0.00000
     12       7.4975     -0.00000
     13       8.0371     -0.00000
     14       8.4906     -0.00000
     15       9.0564      0.00000
     16       9.6603      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6694      1.00000
      2      -6.6674      1.00000
      3      -5.3002      1.00000
      4      -3.4640      1.00000
      5      -0.9620      1.00000
      6       1.6230      1.00000
      7       3.1771      0.79181
      8       4.2575     -0.00000
      9       5.1556     -0.00000
     10       5.6287     -0.00000
     11       7.1482     -0.00000
     12       7.4975     -0.00000
     13       8.0371     -0.00000
     14       8.4905     -0.00000
     15       9.0564      0.00000
     16       9.6590      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6694      1.00000
      2      -6.6674      1.00000
      3      -5.3002      1.00000
      4      -3.4640      1.00000
      5      -0.9620      1.00000
      6       1.6230      1.00000
      7       3.1771      0.79182
      8       4.2575     -0.00000
      9       5.1556     -0.00000
     10       5.6287     -0.00000
     11       7.1482     -0.00000
     12       7.4975     -0.00000
     13       8.0371     -0.00000
     14       8.4905     -0.00000
     15       9.0567      0.00000
     16       9.6593      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6694      1.00000
      2      -6.6674      1.00000
      3      -5.3002      1.00000
      4      -3.4640      1.00000
      5      -0.9620      1.00000
      6       1.6230      1.00000
      7       3.1771      0.79183
      8       4.2575     -0.00000
      9       5.1556     -0.00000
     10       5.6287     -0.00000
     11       7.1482     -0.00000
     12       7.4975     -0.00000
     13       8.0371     -0.00000
     14       8.4905     -0.00000
     15       9.0564      0.00000
     16       9.6592      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6694      1.00000
      2      -6.6674      1.00000
      3      -5.3002      1.00000
      4      -3.4640      1.00000
      5      -0.9620      1.00000
      6       1.6230      1.00000
      7       3.1771      0.79182
      8       4.2575     -0.00000
      9       5.1556     -0.00000
     10       5.6287     -0.00000
     11       7.1482     -0.00000
     12       7.4975     -0.00000
     13       8.0371     -0.00000
     14       8.4905     -0.00000
     15       9.0564      0.00000
     16       9.6640      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6694      1.00000
      2      -6.6674      1.00000
      3      -5.3002      1.00000
      4      -3.4640      1.00000
      5      -0.9620      1.00000
      6       1.6230      1.00000
      7       3.1771      0.79181
      8       4.2575     -0.00000
      9       5.1556     -0.00000
     10       5.6287     -0.00000
     11       7.1482     -0.00000
     12       7.4975     -0.00000
     13       8.0371     -0.00000
     14       8.4904     -0.00000
     15       9.0565      0.00000
     16       9.6748      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6788      1.00000
      2      -4.6704      1.00000
      3      -3.3012      1.00000
      4      -1.5015      1.00000
      5      -0.2600      1.00000
      6       0.5016      1.00000
      7       1.3512      1.00000
      8       2.4371      1.00000
      9       3.7920     -0.00045
     10       4.0828     -0.00000
     11       6.2553     -0.00000
     12       6.7274     -0.00000
     13       7.7155     -0.00000
     14       8.4805     -0.00000
     15       8.9972      0.00000
     16       9.6747      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6788      1.00000
      2      -4.6704      1.00000
      3      -3.3012      1.00000
      4      -1.5015      1.00000
      5      -0.2600      1.00000
      6       0.5016      1.00000
      7       1.3512      1.00000
      8       2.4371      1.00000
      9       3.7920     -0.00045
     10       4.0828     -0.00000
     11       6.2553     -0.00000
     12       6.7274     -0.00000
     13       7.7155     -0.00000
     14       8.4670     -0.00000
     15       9.1605      0.00000
     16       9.7183      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6788      1.00000
      2      -4.6704      1.00000
      3      -3.3012      1.00000
      4      -1.5015      1.00000
      5      -0.2600      1.00000
      6       0.5016      1.00000
      7       1.3512      1.00000
      8       2.4371      1.00000
      9       3.7920     -0.00045
     10       4.0828     -0.00000
     11       6.2553     -0.00000
     12       6.7274     -0.00000
     13       7.7160     -0.00000
     14       8.4662     -0.00000
     15       8.9632      0.00000
     16       9.4064      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6788      1.00000
      2      -4.6704      1.00000
      3      -3.3012      1.00000
      4      -1.5015      1.00000
      5      -0.2600      1.00000
      6       0.5016      1.00000
      7       1.3512      1.00000
      8       2.4371      1.00000
      9       3.7920     -0.00045
     10       4.0828     -0.00000
     11       6.2553     -0.00000
     12       6.7274     -0.00000
     13       7.7158     -0.00000
     14       8.4727     -0.00000
     15       8.9630      0.00000
     16       9.5938      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6788      1.00000
      2      -4.6704      1.00000
      3      -3.3012      1.00000
      4      -1.5015      1.00000
      5      -0.2600      1.00000
      6       0.5016      1.00000
      7       1.3512      1.00000
      8       2.4371      1.00000
      9       3.7920     -0.00045
     10       4.0828     -0.00000
     11       6.2553     -0.00000
     12       6.7274     -0.00000
     13       7.7155     -0.00000
     14       8.4761     -0.00000
     15       9.0085      0.00000
     16       9.5301      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6788      1.00000
      2      -4.6704      1.00000
      3      -3.3012      1.00000
      4      -1.5015      1.00000
      5      -0.2600      1.00000
      6       0.5016      1.00000
      7       1.3512      1.00000
      8       2.4371      1.00000
      9       3.7920     -0.00045
     10       4.0828     -0.00000
     11       6.2553     -0.00000
     12       6.7274     -0.00000
     13       7.7156     -0.00000
     14       8.4662     -0.00000
     15       8.9633      0.00000
     16       9.3910      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1990      1.00000
      2      -3.1759      1.00000
      3      -2.1899      1.00000
      4      -2.1814      1.00000
      5      -1.0577      1.00000
      6      -0.6689      1.00000
      7       0.8124      1.00000
      8       1.5724      1.00000
      9       3.5935     -0.01819
     10       3.7482     -0.00123
     11       5.8265     -0.00000
     12       6.2205     -0.00000
     13       7.3738     -0.00000
     14       8.2033     -0.00000
     15       9.0457      0.00000
     16       9.3291      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1989      1.00000
      2      -3.1759      1.00000
      3      -2.1899      1.00000
      4      -2.1814      1.00000
      5      -1.0577      1.00000
      6      -0.6689      1.00000
      7       0.8124      1.00000
      8       1.5724      1.00000
      9       3.5935     -0.01819
     10       3.7482     -0.00123
     11       5.8265     -0.00000
     12       6.2205     -0.00000
     13       7.3738     -0.00000
     14       8.2033     -0.00000
     15       9.0438      0.00000
     16       9.3090      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1989      1.00000
      2      -3.1759      1.00000
      3      -2.1899      1.00000
      4      -2.1814      1.00000
      5      -1.0577      1.00000
      6      -0.6689      1.00000
      7       0.8124      1.00000
      8       1.5724      1.00000
      9       3.5935     -0.01819
     10       3.7482     -0.00123
     11       5.8265     -0.00000
     12       6.2205     -0.00000
     13       7.3738     -0.00000
     14       8.2032     -0.00000
     15       9.0440      0.00000
     16       9.3149      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9175      1.00000
      2      -6.9168      1.00000
      3      -5.5505      1.00000
      4      -3.7139      1.00000
      5      -1.2052      1.00000
      6       1.4333      1.00000
      7       4.3367     -0.00000
      8       5.4601     -0.00000
      9       5.8660     -0.00000
     10       6.5229     -0.00000
     11       6.8415     -0.00000
     12       7.3025     -0.00000
     13       7.7888     -0.00000
     14       7.8891     -0.00000
     15       8.0360     -0.00000
     16       9.4349      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9175      1.00000
      2      -6.9168      1.00000
      3      -5.5505      1.00000
      4      -3.7139      1.00000
      5      -1.2052      1.00000
      6       1.4333      1.00000
      7       4.3367     -0.00000
      8       5.4601     -0.00000
      9       5.8660     -0.00000
     10       6.5229     -0.00000
     11       6.8415     -0.00000
     12       7.3025     -0.00000
     13       7.7888     -0.00000
     14       7.8891     -0.00000
     15       8.0360     -0.00000
     16       9.5533      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9175      1.00000
      2      -6.9168      1.00000
      3      -5.5505      1.00000
      4      -3.7139      1.00000
      5      -1.2052      1.00000
      6       1.4333      1.00000
      7       4.3367     -0.00000
      8       5.4601     -0.00000
      9       5.8660     -0.00000
     10       6.5229     -0.00000
     11       6.8415     -0.00000
     12       7.3025     -0.00000
     13       7.7888     -0.00000
     14       7.8891     -0.00000
     15       8.0360     -0.00000
     16       9.4538      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1759      1.00000
      2      -5.1700      1.00000
      3      -3.7990      1.00000
      4      -1.9773      1.00000
      5       0.4425      1.00000
      6       1.9186      1.00000
      7       2.7962      1.00294
      8       3.5395     -0.03029
      9       4.4578     -0.00000
     10       4.6111     -0.00000
     11       5.5222     -0.00000
     12       6.0665     -0.00000
     13       6.6707     -0.00000
     14       7.1778     -0.00000
     15       8.4961     -0.00000
     16       8.8620      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1759      1.00000
      2      -5.1700      1.00000
      3      -3.7990      1.00000
      4      -1.9773      1.00000
      5       0.4425      1.00000
      6       1.9186      1.00000
      7       2.7962      1.00294
      8       3.5395     -0.03029
      9       4.4578     -0.00000
     10       4.6111     -0.00000
     11       5.5222     -0.00000
     12       6.0665     -0.00000
     13       6.6708     -0.00000
     14       7.1776     -0.00000
     15       8.4707     -0.00000
     16       8.8512      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1759      1.00000
      2      -5.1700      1.00000
      3      -3.7990      1.00000
      4      -1.9773      1.00000
      5       0.4425      1.00000
      6       1.9186      1.00000
      7       2.7962      1.00294
      8       3.5395     -0.03029
      9       4.4578     -0.00000
     10       4.6111     -0.00000
     11       5.5222     -0.00000
     12       6.0665     -0.00000
     13       6.6707     -0.00000
     14       7.1776     -0.00000
     15       8.4613     -0.00000
     16       8.8203      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1759      1.00000
      2      -5.1700      1.00000
      3      -3.7990      1.00000
      4      -1.9773      1.00000
      5       0.4425      1.00000
      6       1.9186      1.00000
      7       2.7962      1.00294
      8       3.5395     -0.03029
      9       4.4578     -0.00000
     10       4.6111     -0.00000
     11       5.5222     -0.00000
     12       6.0665     -0.00000
     13       6.6707     -0.00000
     14       7.1777     -0.00000
     15       8.4776     -0.00000
     16       8.8480      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1759      1.00000
      2      -5.1700      1.00000
      3      -3.7990      1.00000
      4      -1.9773      1.00000
      5       0.4425      1.00000
      6       1.9186      1.00000
      7       2.7962      1.00294
      8       3.5395     -0.03029
      9       4.4578     -0.00000
     10       4.6111     -0.00000
     11       5.5222     -0.00000
     12       6.0665     -0.00000
     13       6.6707     -0.00000
     14       7.1776     -0.00000
     15       8.4630     -0.00000
     16       8.8827      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1759      1.00000
      2      -5.1700      1.00000
      3      -3.7990      1.00000
      4      -1.9773      1.00000
      5       0.4425      1.00000
      6       1.9186      1.00000
      7       2.7962      1.00294
      8       3.5395     -0.03029
      9       4.4578     -0.00000
     10       4.6111     -0.00000
     11       5.5222     -0.00000
     12       6.0665     -0.00000
     13       6.6707     -0.00000
     14       7.1776     -0.00000
     15       8.5973     -0.00000
     16       9.1334      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9304      1.00000
      2      -2.9248      1.00000
      3      -1.5748      1.00000
      4      -1.1987      1.00000
      5      -0.3087      1.00000
      6       0.1895      1.00000
      7       1.3235      1.00000
      8       2.8091      1.00377
      9       3.1736      0.80400
     10       4.0845     -0.00000
     11       4.8510     -0.00000
     12       5.6141     -0.00000
     13       5.9087     -0.00000
     14       6.8010     -0.00000
     15       7.9249     -0.00000
     16       8.2964     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9304      1.00000
      2      -2.9248      1.00000
      3      -1.5748      1.00000
      4      -1.1987      1.00000
      5      -0.3087      1.00000
      6       0.1895      1.00000
      7       1.3235      1.00000
      8       2.8091      1.00377
      9       3.1736      0.80400
     10       4.0845     -0.00000
     11       4.8510     -0.00000
     12       5.6141     -0.00000
     13       5.9087     -0.00000
     14       6.8010     -0.00000
     15       7.9238     -0.00000
     16       8.3715     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9304      1.00000
      2      -2.9248      1.00000
      3      -1.5748      1.00000
      4      -1.1987      1.00000
      5      -0.3087      1.00000
      6       0.1895      1.00000
      7       1.3235      1.00000
      8       2.8091      1.00377
      9       3.1736      0.80395
     10       4.0845     -0.00000
     11       4.8510     -0.00000
     12       5.6141     -0.00000
     13       5.9087     -0.00000
     14       6.8010     -0.00000
     15       7.9212     -0.00000
     16       8.4138     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9304      1.00000
      2      -2.9248      1.00000
      3      -1.5748      1.00000
      4      -1.1987      1.00000
      5      -0.3087      1.00000
      6       0.1895      1.00000
      7       1.3235      1.00000
      8       2.8091      1.00377
      9       3.1736      0.80401
     10       4.0845     -0.00000
     11       4.8510     -0.00000
     12       5.6141     -0.00000
     13       5.9087     -0.00000
     14       6.8010     -0.00000
     15       7.9229     -0.00000
     16       8.3336     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9304      1.00000
      2      -2.9248      1.00000
      3      -1.5748      1.00000
      4      -1.1987      1.00000
      5      -0.3087      1.00000
      6       0.1895      1.00000
      7       1.3235      1.00000
      8       2.8091      1.00377
      9       3.1736      0.80398
     10       4.0845     -0.00000
     11       4.8510     -0.00000
     12       5.6141     -0.00000
     13       5.9087     -0.00000
     14       6.8010     -0.00000
     15       7.9365     -0.00000
     16       8.2734     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9304      1.00000
      2      -2.9248      1.00000
      3      -1.5748      1.00000
      4      -1.1987      1.00000
      5      -0.3087      1.00000
      6       0.1895      1.00000
      7       1.3235      1.00000
      8       2.8091      1.00377
      9       3.1736      0.80398
     10       4.0845     -0.00000
     11       4.8510     -0.00000
     12       5.6141     -0.00000
     13       5.9087     -0.00000
     14       6.8010     -0.00000
     15       7.9239     -0.00000
     16       8.4365     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1780      1.00000
      2      -3.1728      1.00000
      3      -1.8106      1.00000
      4      -0.0685      1.00000
      5       1.2108      1.00000
      6       1.2243      1.00000
      7       1.7924      1.00000
      8       2.2033      1.00000
      9       2.9440      1.02579
     10       3.4612     -0.02935
     11       4.2182     -0.00000
     12       5.3037     -0.00000
     13       5.3470     -0.00000
     14       6.0081     -0.00000
     15       7.8798     -0.00000
     16       8.0887     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1780      1.00000
      2      -3.1728      1.00000
      3      -1.8106      1.00000
      4      -0.0685      1.00000
      5       1.2108      1.00000
      6       1.2243      1.00000
      7       1.7924      1.00000
      8       2.2033      1.00000
      9       2.9440      1.02579
     10       3.4612     -0.02935
     11       4.2182     -0.00000
     12       5.3037     -0.00000
     13       5.3470     -0.00000
     14       6.0081     -0.00000
     15       7.8898     -0.00000
     16       7.9188     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1780      1.00000
      2      -3.1728      1.00000
      3      -1.8106      1.00000
      4      -0.0685      1.00000
      5       1.2108      1.00000
      6       1.2243      1.00000
      7       1.7924      1.00000
      8       2.2033      1.00000
      9       2.9440      1.02579
     10       3.4612     -0.02936
     11       4.2182     -0.00000
     12       5.3037     -0.00000
     13       5.3470     -0.00000
     14       6.0081     -0.00000
     15       7.8949     -0.00000
     16       7.9340     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6984      1.00000
      2      -1.6721      1.00000
      3      -0.7295      1.00000
      4      -0.6786      1.00000
      5       0.3935      1.00000
      6       0.7547      1.00000
      7       1.0165      1.00000
      8       1.8008      1.00000
      9       2.3245      1.00000
     10       2.5889      1.00001
     11       3.9145     -0.00001
     12       5.1974     -0.00000
     13       5.4467     -0.00000
     14       5.5999     -0.00000
     15       7.3042     -0.00000
     16       7.6355     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6984      1.00000
      2      -1.6721      1.00000
      3      -0.7295      1.00000
      4      -0.6786      1.00000
      5       0.3935      1.00000
      6       0.7547      1.00000
      7       1.0165      1.00000
      8       1.8007      1.00000
      9       2.3245      1.00000
     10       2.5889      1.00001
     11       3.9145     -0.00001
     12       5.1974     -0.00000
     13       5.4467     -0.00000
     14       5.5999     -0.00000
     15       7.3086     -0.00000
     16       7.6954     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6984      1.00000
      2      -1.6721      1.00000
      3      -0.7295      1.00000
      4      -0.6786      1.00000
      5       0.3935      1.00000
      6       0.7547      1.00000
      7       1.0165      1.00000
      8       1.8008      1.00000
      9       2.3245      1.00000
     10       2.5889      1.00001
     11       3.9145     -0.00001
     12       5.1974     -0.00000
     13       5.4467     -0.00000
     14       5.5999     -0.00000
     15       7.3044     -0.00000
     16       7.6701     -0.00000
 Fermi energy:         3.2524067686

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8924      1.00000
      2      -9.9012      1.00000
      3      -8.5496      1.00000
      4      -6.7232      1.00000
      5      -4.2426      1.00000
      6      -1.5054      1.00000
      7       1.7776      1.00000
      8       4.6599     -0.00000
      9       5.3550     -0.00000
     10       7.9079     -0.00000
     11       8.0026     -0.00000
     12      11.8851      0.00000
     13      12.2051      0.00000
     14      16.0587      0.00000
     15      16.1592      0.00000
     16      16.4167      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6448      1.00000
      2      -9.6529      1.00000
      3      -8.3000      1.00000
      4      -6.4719      1.00000
      5      -3.9860      1.00000
      6      -1.2547      1.00000
      7       2.0317      1.00000
      8       4.8782     -0.00000
      9       5.5627     -0.00000
     10       8.1073     -0.00000
     11       8.1983     -0.00000
     12      12.0233      0.00000
     13      12.3007      0.00000
     14      12.8250      0.00000
     15      13.6344      0.00000
     16      14.3389      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6448      1.00000
      2      -9.6529      1.00000
      3      -8.3000      1.00000
      4      -6.4719      1.00000
      5      -3.9860      1.00000
      6      -1.2547      1.00000
      7       2.0317      1.00000
      8       4.8782     -0.00000
      9       5.5627     -0.00000
     10       8.1073     -0.00000
     11       8.1983     -0.00000
     12      12.0233      0.00000
     13      12.3007      0.00000
     14      12.8250      0.00000
     15      13.6340      0.00000
     16      14.2091      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6448      1.00000
      2      -9.6529      1.00000
      3      -8.3000      1.00000
      4      -6.4719      1.00000
      5      -3.9860      1.00000
      6      -1.2547      1.00000
      7       2.0317      1.00000
      8       4.8782     -0.00000
      9       5.5627     -0.00000
     10       8.1073     -0.00000
     11       8.1983     -0.00000
     12      12.0233      0.00000
     13      12.3007      0.00000
     14      12.8250      0.00000
     15      13.6341      0.00000
     16      14.2415      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9017      1.00000
      2      -8.9075      1.00000
      3      -7.5508      1.00000
      4      -5.7184      1.00000
      5      -3.2190      1.00000
      6      -0.5061      1.00000
      7       2.7666      1.00161
      8       5.5040     -0.00000
      9       6.1765     -0.00000
     10       8.3823     -0.00000
     11       8.7436      0.00000
     12       9.2797      0.00000
     13       9.7581      0.00000
     14      10.8318      0.00000
     15      12.2791      0.00000
     16      12.6655      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9017      1.00000
      2      -8.9075      1.00000
      3      -7.5508      1.00000
      4      -5.7184      1.00000
      5      -3.2190      1.00000
      6      -0.5061      1.00000
      7       2.7666      1.00161
      8       5.5040     -0.00000
      9       6.1765     -0.00000
     10       8.3823     -0.00000
     11       8.7436      0.00000
     12       9.2797      0.00000
     13       9.7581      0.00000
     14      10.8318      0.00000
     15      12.2755      0.00000
     16      12.6255      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9017      1.00000
      2      -8.9075      1.00000
      3      -7.5508      1.00000
      4      -5.7184      1.00000
      5      -3.2190      1.00000
      6      -0.5061      1.00000
      7       2.7666      1.00161
      8       5.5040     -0.00000
      9       6.1765     -0.00000
     10       8.3823     -0.00000
     11       8.7436      0.00000
     12       9.2797      0.00000
     13       9.7581      0.00000
     14      10.8318      0.00000
     15      12.2750      0.00000
     16      12.6245      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6624      1.00000
      2      -7.6639      1.00000
      3      -6.3011      1.00000
      4      -4.4641      1.00000
      5      -1.9532      1.00000
      6       0.7160      1.00000
      7       3.7645     -0.00086
      8       5.0202     -0.00000
      9       6.0069     -0.00000
     10       6.7049     -0.00000
     11       7.1857     -0.00000
     12       7.3429     -0.00000
     13       8.7915      0.00000
     14       9.7195      0.00000
     15       9.9642      0.00000
     16      10.8779      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6624      1.00000
      2      -7.6639      1.00000
      3      -6.3011      1.00000
      4      -4.4641      1.00000
      5      -1.9532      1.00000
      6       0.7160      1.00000
      7       3.7645     -0.00086
      8       5.0202     -0.00000
      9       6.0069     -0.00000
     10       6.7049     -0.00000
     11       7.1857     -0.00000
     12       7.3429     -0.00000
     13       8.7915      0.00000
     14       9.7195      0.00000
     15       9.9642      0.00000
     16      10.8764      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6624      1.00000
      2      -7.6639      1.00000
      3      -6.3011      1.00000
      4      -4.4641      1.00000
      5      -1.9532      1.00000
      6       0.7160      1.00000
      7       3.7645     -0.00086
      8       5.0202     -0.00000
      9       6.0069     -0.00000
     10       6.7049     -0.00000
     11       7.1857     -0.00000
     12       7.3429     -0.00000
     13       8.7915      0.00000
     14       9.7196      0.00000
     15       9.9642      0.00000
     16      10.8768      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9240      1.00000
      2      -5.9189      1.00000
      3      -4.5495      1.00000
      4      -2.7186      1.00000
      5      -0.2718      1.00000
      6       1.1909      1.00000
      7       2.1200      1.00000
      8       2.8829      1.01276
      9       3.7979     -0.00039
     10       5.4577     -0.00000
     11       5.7264     -0.00000
     12       7.7290     -0.00000
     13       8.1930     -0.00000
     14       8.6809     -0.00000
     15       9.9667      0.00000
     16      10.9149      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9240      1.00000
      2      -5.9189      1.00000
      3      -4.5495      1.00000
      4      -2.7186      1.00000
      5      -0.2718      1.00000
      6       1.1909      1.00000
      7       2.1200      1.00000
      8       2.8829      1.01276
      9       3.7979     -0.00039
     10       5.4577     -0.00000
     11       5.7264     -0.00000
     12       7.7290     -0.00000
     13       8.1930     -0.00000
     14       8.6809     -0.00000
     15       9.9670      0.00000
     16      10.9270      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9240      1.00000
      2      -5.9189      1.00000
      3      -4.5495      1.00000
      4      -2.7186      1.00000
      5      -0.2718      1.00000
      6       1.1909      1.00000
      7       2.1200      1.00000
      8       2.8829      1.01276
      9       3.7979     -0.00039
     10       5.4577     -0.00000
     11       5.7264     -0.00000
     12       7.7290     -0.00000
     13       8.1930     -0.00000
     14       8.6809     -0.00000
     15       9.9668      0.00000
     16      10.9423      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6829      1.00000
      2      -3.6727      1.00000
      3      -2.3170      1.00000
      4      -1.9513      1.00000
      5      -1.0408      1.00000
      6      -0.5286      1.00000
      7       0.5969      1.00000
      8       2.1823      1.00000
      9       2.5835      1.00001
     10       4.6678     -0.00000
     11       4.8757     -0.00000
     12       7.1618     -0.00000
     13       7.6559     -0.00000
     14       9.7873      0.00000
     15       9.9947      0.00000
     16      10.5020      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6829      1.00000
      2      -3.6727      1.00000
      3      -2.3170      1.00000
      4      -1.9513      1.00000
      5      -1.0408      1.00000
      6      -0.5286      1.00000
      7       0.5969      1.00000
      8       2.1823      1.00000
      9       2.5835      1.00001
     10       4.6678     -0.00000
     11       4.8757     -0.00000
     12       7.1618     -0.00000
     13       7.6559     -0.00000
     14       9.8009      0.00000
     15      10.0121      0.00000
     16      10.4608      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6829      1.00000
      2      -3.6727      1.00000
      3      -2.3170      1.00000
      4      -1.9513      1.00000
      5      -1.0408      1.00000
      6      -0.5286      1.00000
      7       0.5969      1.00000
      8       2.1823      1.00000
      9       2.5835      1.00001
     10       4.6678     -0.00000
     11       4.8757     -0.00000
     12       7.1618     -0.00000
     13       7.6559     -0.00000
     14       9.7881      0.00000
     15       9.9888      0.00000
     16      10.5027      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1494      1.00000
      2      -9.1560      1.00000
      3      -7.8006      1.00000
      4      -5.9695      1.00000
      5      -3.4742      1.00000
      6      -0.7548      1.00000
      7       2.5271      1.00000
      8       5.3040     -0.00000
      9       5.9747     -0.00000
     10       8.4865     -0.00000
     11       8.5522     -0.00000
     12      10.9686      0.00000
     13      11.0156      0.00000
     14      11.5644      0.00000
     15      11.7503      0.00000
     16      12.5859      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1494      1.00000
      2      -9.1560      1.00000
      3      -7.8006      1.00000
      4      -5.9695      1.00000
      5      -3.4742      1.00000
      6      -0.7548      1.00000
      7       2.5271      1.00000
      8       5.3040     -0.00000
      9       5.9747     -0.00000
     10       8.4865     -0.00000
     11       8.5522     -0.00000
     12      10.9685      0.00000
     13      11.0150      0.00000
     14      11.5643      0.00000
     15      11.7365      0.00000
     16      12.5942      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1494      1.00000
      2      -9.1560      1.00000
      3      -7.8006      1.00000
      4      -5.9695      1.00000
      5      -3.4742      1.00000
      6      -0.7548      1.00000
      7       2.5271      1.00000
      8       5.3040     -0.00000
      9       5.9747     -0.00000
     10       8.4865     -0.00000
     11       8.5522     -0.00000
     12      10.9686      0.00000
     13      11.0151      0.00000
     14      11.5637      0.00000
     15      11.7440      0.00000
     16      12.5805      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1583      1.00000
      2      -8.1617      1.00000
      3      -6.8012      1.00000
      4      -4.9657      1.00000
      5      -2.4572      1.00000
      6       0.2345      1.00000
      7       3.4516     -0.02520
      8       5.9966     -0.00000
      9       6.7199     -0.00000
     10       7.2812     -0.00000
     11       7.9557     -0.00000
     12       8.9589      0.00000
     13       9.1840      0.00000
     14       9.5900      0.00000
     15       9.8111      0.00000
     16      10.3153      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1583      1.00000
      2      -8.1617      1.00000
      3      -6.8012      1.00000
      4      -4.9657      1.00000
      5      -2.4572      1.00000
      6       0.2345      1.00000
      7       3.4516     -0.02520
      8       5.9966     -0.00000
      9       6.7199     -0.00000
     10       7.2812     -0.00000
     11       7.9557     -0.00000
     12       8.9590      0.00000
     13       9.1843      0.00000
     14       9.5901      0.00000
     15       9.8121      0.00000
     16      10.3114      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1583      1.00000
      2      -8.1617      1.00000
      3      -6.8012      1.00000
      4      -4.9657      1.00000
      5      -2.4572      1.00000
      6       0.2345      1.00000
      7       3.4516     -0.02520
      8       5.9966     -0.00000
      9       6.7199     -0.00000
     10       7.2812     -0.00000
     11       7.9557     -0.00000
     12       8.9589      0.00000
     13       9.1840      0.00000
     14       9.5901      0.00000
     15       9.8112      0.00000
     16      10.2883      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1583      1.00000
      2      -8.1617      1.00000
      3      -6.8012      1.00000
      4      -4.9657      1.00000
      5      -2.4572      1.00000
      6       0.2345      1.00000
      7       3.4516     -0.02520
      8       5.9966     -0.00000
      9       6.7199     -0.00000
     10       7.2812     -0.00000
     11       7.9557     -0.00000
     12       8.9589      0.00000
     13       9.1840      0.00000
     14       9.5900      0.00000
     15       9.8111      0.00000
     16      10.2830      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1583      1.00000
      2      -8.1617      1.00000
      3      -6.8012      1.00000
      4      -4.9657      1.00000
      5      -2.4572      1.00000
      6       0.2345      1.00000
      7       3.4516     -0.02520
      8       5.9966     -0.00000
      9       6.7199     -0.00000
     10       7.2812     -0.00000
     11       7.9557     -0.00000
     12       8.9589      0.00000
     13       9.1840      0.00000
     14       9.5899      0.00000
     15       9.8113      0.00000
     16      10.2809      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1583      1.00000
      2      -8.1617      1.00000
      3      -6.8012      1.00000
      4      -4.9657      1.00000
      5      -2.4572      1.00000
      6       0.2345      1.00000
      7       3.4516     -0.02520
      8       5.9966     -0.00000
      9       6.7199     -0.00000
     10       7.2812     -0.00000
     11       7.9557     -0.00000
     12       8.9589      0.00000
     13       9.1840      0.00000
     14       9.5899      0.00000
     15       9.8112      0.00000
     16      10.2828      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6694      1.00000
      2      -6.6674      1.00000
      3      -5.3002      1.00000
      4      -3.4640      1.00000
      5      -0.9620      1.00000
      6       1.6230      1.00000
      7       3.1771      0.79184
      8       4.2575     -0.00000
      9       5.1556     -0.00000
     10       5.6287     -0.00000
     11       7.1482     -0.00000
     12       7.4975     -0.00000
     13       8.0371     -0.00000
     14       8.4904     -0.00000
     15       9.0564      0.00000
     16       9.6604      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6694      1.00000
      2      -6.6674      1.00000
      3      -5.3002      1.00000
      4      -3.4640      1.00000
      5      -0.9620      1.00000
      6       1.6230      1.00000
      7       3.1771      0.79185
      8       4.2575     -0.00000
      9       5.1556     -0.00000
     10       5.6287     -0.00000
     11       7.1482     -0.00000
     12       7.4975     -0.00000
     13       8.0371     -0.00000
     14       8.4905     -0.00000
     15       9.0564      0.00000
     16       9.6749      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6694      1.00000
      2      -6.6674      1.00000
      3      -5.3002      1.00000
      4      -3.4640      1.00000
      5      -0.9620      1.00000
      6       1.6230      1.00000
      7       3.1771      0.79185
      8       4.2575     -0.00000
      9       5.1556     -0.00000
     10       5.6287     -0.00000
     11       7.1482     -0.00000
     12       7.4975     -0.00000
     13       8.0371     -0.00000
     14       8.4905     -0.00000
     15       9.0564      0.00000
     16       9.6591      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6694      1.00000
      2      -6.6674      1.00000
      3      -5.3002      1.00000
      4      -3.4640      1.00000
      5      -0.9620      1.00000
      6       1.6230      1.00000
      7       3.1771      0.79185
      8       4.2575     -0.00000
      9       5.1556     -0.00000
     10       5.6287     -0.00000
     11       7.1482     -0.00000
     12       7.4975     -0.00000
     13       8.0371     -0.00000
     14       8.4904     -0.00000
     15       9.0568      0.00000
     16       9.6615      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6694      1.00000
      2      -6.6674      1.00000
      3      -5.3002      1.00000
      4      -3.4640      1.00000
      5      -0.9620      1.00000
      6       1.6230      1.00000
      7       3.1771      0.79185
      8       4.2575     -0.00000
      9       5.1556     -0.00000
     10       5.6287     -0.00000
     11       7.1482     -0.00000
     12       7.4975     -0.00000
     13       8.0371     -0.00000
     14       8.4905     -0.00000
     15       9.0564      0.00000
     16       9.6604      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6694      1.00000
      2      -6.6674      1.00000
      3      -5.3002      1.00000
      4      -3.4640      1.00000
      5      -0.9620      1.00000
      6       1.6230      1.00000
      7       3.1771      0.79185
      8       4.2575     -0.00000
      9       5.1556     -0.00000
     10       5.6287     -0.00000
     11       7.1482     -0.00000
     12       7.4975     -0.00000
     13       8.0371     -0.00000
     14       8.4907     -0.00000
     15       9.0564      0.00000
     16       9.6638      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6788      1.00000
      2      -4.6704      1.00000
      3      -3.3012      1.00000
      4      -1.5015      1.00000
      5      -0.2600      1.00000
      6       0.5016      1.00000
      7       1.3512      1.00000
      8       2.4371      1.00000
      9       3.7920     -0.00045
     10       4.0828     -0.00000
     11       6.2553     -0.00000
     12       6.7274     -0.00000
     13       7.7156     -0.00000
     14       8.4709     -0.00000
     15       8.9767      0.00000
     16       9.5251      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6788      1.00000
      2      -4.6704      1.00000
      3      -3.3012      1.00000
      4      -1.5015      1.00000
      5      -0.2600      1.00000
      6       0.5016      1.00000
      7       1.3512      1.00000
      8       2.4371      1.00000
      9       3.7920     -0.00045
     10       4.0828     -0.00000
     11       6.2553     -0.00000
     12       6.7274     -0.00000
     13       7.7156     -0.00000
     14       8.4688     -0.00000
     15       8.9765      0.00000
     16       9.6952      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6788      1.00000
      2      -4.6704      1.00000
      3      -3.3012      1.00000
      4      -1.5015      1.00000
      5      -0.2600      1.00000
      6       0.5016      1.00000
      7       1.3512      1.00000
      8       2.4371      1.00000
      9       3.7920     -0.00045
     10       4.0828     -0.00000
     11       6.2553     -0.00000
     12       6.7274     -0.00000
     13       7.7155     -0.00000
     14       8.4664     -0.00000
     15       8.9645      0.00000
     16       9.4033      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6788      1.00000
      2      -4.6704      1.00000
      3      -3.3012      1.00000
      4      -1.5015      1.00000
      5      -0.2600      1.00000
      6       0.5016      1.00000
      7       1.3512      1.00000
      8       2.4371      1.00000
      9       3.7920     -0.00045
     10       4.0828     -0.00000
     11       6.2553     -0.00000
     12       6.7274     -0.00000
     13       7.7155     -0.00000
     14       8.4662     -0.00000
     15       8.9665      0.00000
     16       9.3905      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6788      1.00000
      2      -4.6704      1.00000
      3      -3.3012      1.00000
      4      -1.5015      1.00000
      5      -0.2600      1.00000
      6       0.5016      1.00000
      7       1.3512      1.00000
      8       2.4371      1.00000
      9       3.7920     -0.00045
     10       4.0828     -0.00000
     11       6.2553     -0.00000
     12       6.7274     -0.00000
     13       7.7160     -0.00000
     14       8.4661     -0.00000
     15       8.9676      0.00000
     16       9.5059      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6788      1.00000
      2      -4.6704      1.00000
      3      -3.3012      1.00000
      4      -1.5015      1.00000
      5      -0.2600      1.00000
      6       0.5016      1.00000
      7       1.3512      1.00000
      8       2.4371      1.00000
      9       3.7920     -0.00045
     10       4.0828     -0.00000
     11       6.2553     -0.00000
     12       6.7274     -0.00000
     13       7.7155     -0.00000
     14       8.4666     -0.00000
     15       8.9653      0.00000
     16       9.6675      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1990      1.00000
      2      -3.1759      1.00000
      3      -2.1899      1.00000
      4      -2.1814      1.00000
      5      -1.0577      1.00000
      6      -0.6689      1.00000
      7       0.8124      1.00000
      8       1.5724      1.00000
      9       3.5935     -0.01819
     10       3.7482     -0.00123
     11       5.8265     -0.00000
     12       6.2205     -0.00000
     13       7.3738     -0.00000
     14       8.2033     -0.00000
     15       9.0453      0.00000
     16       9.3126      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1990      1.00000
      2      -3.1759      1.00000
      3      -2.1899      1.00000
      4      -2.1814      1.00000
      5      -1.0577      1.00000
      6      -0.6689      1.00000
      7       0.8124      1.00000
      8       1.5724      1.00000
      9       3.5935     -0.01819
     10       3.7482     -0.00123
     11       5.8265     -0.00000
     12       6.2205     -0.00000
     13       7.3738     -0.00000
     14       8.2032     -0.00000
     15       9.0439      0.00000
     16       9.3101      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1990      1.00000
      2      -3.1759      1.00000
      3      -2.1899      1.00000
      4      -2.1814      1.00000
      5      -1.0577      1.00000
      6      -0.6689      1.00000
      7       0.8124      1.00000
      8       1.5724      1.00000
      9       3.5935     -0.01819
     10       3.7482     -0.00123
     11       5.8265     -0.00000
     12       6.2205     -0.00000
     13       7.3738     -0.00000
     14       8.2032     -0.00000
     15       9.0438      0.00000
     16       9.3085      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9175      1.00000
      2      -6.9168      1.00000
      3      -5.5505      1.00000
      4      -3.7139      1.00000
      5      -1.2052      1.00000
      6       1.4333      1.00000
      7       4.3367     -0.00000
      8       5.4601     -0.00000
      9       5.8660     -0.00000
     10       6.5229     -0.00000
     11       6.8415     -0.00000
     12       7.3025     -0.00000
     13       7.7889     -0.00000
     14       7.8891     -0.00000
     15       8.0361     -0.00000
     16       9.7412      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9175      1.00000
      2      -6.9168      1.00000
      3      -5.5505      1.00000
      4      -3.7139      1.00000
      5      -1.2052      1.00000
      6       1.4333      1.00000
      7       4.3367     -0.00000
      8       5.4601     -0.00000
      9       5.8660     -0.00000
     10       6.5229     -0.00000
     11       6.8415     -0.00000
     12       7.3025     -0.00000
     13       7.7888     -0.00000
     14       7.8891     -0.00000
     15       8.0360     -0.00000
     16       9.7051      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9175      1.00000
      2      -6.9168      1.00000
      3      -5.5505      1.00000
      4      -3.7139      1.00000
      5      -1.2052      1.00000
      6       1.4333      1.00000
      7       4.3367     -0.00000
      8       5.4601     -0.00000
      9       5.8660     -0.00000
     10       6.5229     -0.00000
     11       6.8415     -0.00000
     12       7.3025     -0.00000
     13       7.7888     -0.00000
     14       7.8891     -0.00000
     15       8.0360     -0.00000
     16       9.4876      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1759      1.00000
      2      -5.1700      1.00000
      3      -3.7990      1.00000
      4      -1.9773      1.00000
      5       0.4425      1.00000
      6       1.9186      1.00000
      7       2.7962      1.00294
      8       3.5395     -0.03029
      9       4.4578     -0.00000
     10       4.6111     -0.00000
     11       5.5222     -0.00000
     12       6.0665     -0.00000
     13       6.6707     -0.00000
     14       7.1776     -0.00000
     15       8.4592     -0.00000
     16       8.8352      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1759      1.00000
      2      -5.1700      1.00000
      3      -3.7990      1.00000
      4      -1.9773      1.00000
      5       0.4425      1.00000
      6       1.9186      1.00000
      7       2.7962      1.00294
      8       3.5395     -0.03029
      9       4.4578     -0.00000
     10       4.6111     -0.00000
     11       5.5222     -0.00000
     12       6.0665     -0.00000
     13       6.6708     -0.00000
     14       7.1776     -0.00000
     15       8.5373     -0.00000
     16       9.1328      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1759      1.00000
      2      -5.1700      1.00000
      3      -3.7990      1.00000
      4      -1.9773      1.00000
      5       0.4425      1.00000
      6       1.9186      1.00000
      7       2.7962      1.00294
      8       3.5395     -0.03029
      9       4.4578     -0.00000
     10       4.6111     -0.00000
     11       5.5222     -0.00000
     12       6.0665     -0.00000
     13       6.6707     -0.00000
     14       7.1776     -0.00000
     15       8.4951     -0.00000
     16       8.9248      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1759      1.00000
      2      -5.1700      1.00000
      3      -3.7990      1.00000
      4      -1.9773      1.00000
      5       0.4425      1.00000
      6       1.9186      1.00000
      7       2.7962      1.00294
      8       3.5395     -0.03029
      9       4.4578     -0.00000
     10       4.6111     -0.00000
     11       5.5222     -0.00000
     12       6.0665     -0.00000
     13       6.6708     -0.00000
     14       7.1776     -0.00000
     15       8.4588     -0.00000
     16       8.8294      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1759      1.00000
      2      -5.1700      1.00000
      3      -3.7990      1.00000
      4      -1.9773      1.00000
      5       0.4425      1.00000
      6       1.9186      1.00000
      7       2.7962      1.00294
      8       3.5395     -0.03029
      9       4.4578     -0.00000
     10       4.6111     -0.00000
     11       5.5222     -0.00000
     12       6.0665     -0.00000
     13       6.6708     -0.00000
     14       7.1776     -0.00000
     15       8.4603     -0.00000
     16       9.0156      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1759      1.00000
      2      -5.1700      1.00000
      3      -3.7990      1.00000
      4      -1.9773      1.00000
      5       0.4425      1.00000
      6       1.9186      1.00000
      7       2.7962      1.00294
      8       3.5395     -0.03029
      9       4.4578     -0.00000
     10       4.6111     -0.00000
     11       5.5222     -0.00000
     12       6.0665     -0.00000
     13       6.6707     -0.00000
     14       7.1776     -0.00000
     15       8.7350      0.00000
     16       9.1595      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9304      1.00000
      2      -2.9248      1.00000
      3      -1.5748      1.00000
      4      -1.1987      1.00000
      5      -0.3087      1.00000
      6       0.1895      1.00000
      7       1.3235      1.00000
      8       2.8091      1.00377
      9       3.1736      0.80398
     10       4.0845     -0.00000
     11       4.8510     -0.00000
     12       5.6141     -0.00000
     13       5.9087     -0.00000
     14       6.8010     -0.00000
     15       7.9206     -0.00000
     16       8.2837     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9304      1.00000
      2      -2.9248      1.00000
      3      -1.5748      1.00000
      4      -1.1987      1.00000
      5      -0.3087      1.00000
      6       0.1895      1.00000
      7       1.3235      1.00000
      8       2.8091      1.00376
      9       3.1736      0.80398
     10       4.0845     -0.00000
     11       4.8510     -0.00000
     12       5.6141     -0.00000
     13       5.9087     -0.00000
     14       6.8010     -0.00000
     15       7.9201     -0.00000
     16       8.3466     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9304      1.00000
      2      -2.9248      1.00000
      3      -1.5748      1.00000
      4      -1.1987      1.00000
      5      -0.3087      1.00000
      6       0.1895      1.00000
      7       1.3235      1.00000
      8       2.8091      1.00376
      9       3.1736      0.80401
     10       4.0845     -0.00000
     11       4.8510     -0.00000
     12       5.6141     -0.00000
     13       5.9087     -0.00000
     14       6.8010     -0.00000
     15       7.9196     -0.00000
     16       8.2928     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9304      1.00000
      2      -2.9248      1.00000
      3      -1.5748      1.00000
      4      -1.1987      1.00000
      5      -0.3087      1.00000
      6       0.1895      1.00000
      7       1.3235      1.00000
      8       2.8091      1.00377
      9       3.1736      0.80398
     10       4.0845     -0.00000
     11       4.8510     -0.00000
     12       5.6141     -0.00000
     13       5.9087     -0.00000
     14       6.8010     -0.00000
     15       7.9214     -0.00000
     16       8.4539     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9304      1.00000
      2      -2.9248      1.00000
      3      -1.5748      1.00000
      4      -1.1987      1.00000
      5      -0.3087      1.00000
      6       0.1895      1.00000
      7       1.3235      1.00000
      8       2.8091      1.00377
      9       3.1736      0.80402
     10       4.0845     -0.00000
     11       4.8510     -0.00000
     12       5.6141     -0.00000
     13       5.9087     -0.00000
     14       6.8010     -0.00000
     15       7.9214     -0.00000
     16       8.3725     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9304      1.00000
      2      -2.9248      1.00000
      3      -1.5748      1.00000
      4      -1.1987      1.00000
      5      -0.3087      1.00000
      6       0.1895      1.00000
      7       1.3235      1.00000
      8       2.8091      1.00376
      9       3.1736      0.80399
     10       4.0845     -0.00000
     11       4.8510     -0.00000
     12       5.6141     -0.00000
     13       5.9087     -0.00000
     14       6.8010     -0.00000
     15       7.9307     -0.00000
     16       8.3721     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1780      1.00000
      2      -3.1728      1.00000
      3      -1.8106      1.00000
      4      -0.0685      1.00000
      5       1.2108      1.00000
      6       1.2243      1.00000
      7       1.7924      1.00000
      8       2.2033      1.00000
      9       2.9440      1.02579
     10       3.4612     -0.02935
     11       4.2182     -0.00000
     12       5.3037     -0.00000
     13       5.3470     -0.00000
     14       6.0081     -0.00000
     15       7.8915     -0.00000
     16       7.9609     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1780      1.00000
      2      -3.1728      1.00000
      3      -1.8106      1.00000
      4      -0.0685      1.00000
      5       1.2108      1.00000
      6       1.2243      1.00000
      7       1.7924      1.00000
      8       2.2033      1.00000
      9       2.9440      1.02579
     10       3.4612     -0.02935
     11       4.2182     -0.00000
     12       5.3037     -0.00000
     13       5.3469     -0.00000
     14       6.0081     -0.00000
     15       7.8737     -0.00000
     16       7.9188     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1780      1.00000
      2      -3.1728      1.00000
      3      -1.8106      1.00000
      4      -0.0685      1.00000
      5       1.2108      1.00000
      6       1.2243      1.00000
      7       1.7924      1.00000
      8       2.2033      1.00000
      9       2.9440      1.02579
     10       3.4612     -0.02935
     11       4.2182     -0.00000
     12       5.3037     -0.00000
     13       5.3470     -0.00000
     14       6.0081     -0.00000
     15       7.8897     -0.00000
     16       7.9392     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6984      1.00000
      2      -1.6721      1.00000
      3      -0.7295      1.00000
      4      -0.6786      1.00000
      5       0.3935      1.00000
      6       0.7547      1.00000
      7       1.0165      1.00000
      8       1.8007      1.00000
      9       2.3245      1.00000
     10       2.5889      1.00001
     11       3.9145     -0.00001
     12       5.1974     -0.00000
     13       5.4467     -0.00000
     14       5.5999     -0.00000
     15       7.3067     -0.00000
     16       7.6784     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6985      1.00000
      2      -1.6721      1.00000
      3      -0.7295      1.00000
      4      -0.6786      1.00000
      5       0.3935      1.00000
      6       0.7547      1.00000
      7       1.0165      1.00000
      8       1.8007      1.00000
      9       2.3245      1.00000
     10       2.5889      1.00001
     11       3.9145     -0.00001
     12       5.1974     -0.00000
     13       5.4467     -0.00000
     14       5.5999     -0.00000
     15       7.3060     -0.00000
     16       7.6365     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6985      1.00000
      2      -1.6721      1.00000
      3      -0.7295      1.00000
      4      -0.6786      1.00000
      5       0.3935      1.00000
      6       0.7547      1.00000
      7       1.0165      1.00000
      8       1.8007      1.00000
      9       2.3245      1.00000
     10       2.5889      1.00001
     11       3.9145     -0.00001
     12       5.1974     -0.00000
     13       5.4467     -0.00000
     14       5.5999     -0.00000
     15       7.3054     -0.00000
     16       7.6431     -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  15.757   0.000   0.000
 -0.006  -0.010   0.000   5.469   0.000   0.000  15.766   0.000
  0.000   0.000   0.000   0.000   5.466   0.000   0.000  15.757
 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  15.757   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.766  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.757
 total augmentation occupancy for first ion, spin component:           1
116.447 -62.192   0.000  -0.159  -0.000  -0.000  -0.009   0.000
-62.192  33.216  -0.000   0.076   0.000   0.000   0.006  -0.000
  0.000  -0.000   2.107  -0.000  -0.000  -0.326   0.000   0.000
 -0.159   0.076  -0.000   1.612  -0.000   0.000  -0.248   0.000
 -0.000   0.000  -0.000  -0.000   2.107   0.000   0.000  -0.326
 -0.000   0.000  -0.326   0.000   0.000   0.051  -0.000  -0.000
 -0.009   0.006   0.000  -0.248   0.000  -0.000   0.038  -0.000
  0.000  -0.000   0.000   0.000  -0.326  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time    197.5433: real time    198.2594
    FORNL :  cpu time      0.2626: real time      0.2645
    FORCOR:  cpu time      1.2619: real time      1.2651
    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
 -----------------------------------------------------------------------------------------------
   -.130E-05 0.453E-05 0.183E+03   0.407E-13 0.246E-13 -.182E+03   0.622E-05 -.413E-05 -.101E+01
   -.559E-05 0.133E-04 0.933E+02   0.120E-13 0.747E-14 -.932E+02   -.329E-05 -.722E-05 -.116E-01
   0.460E-05 -.252E-05 -.135E+00   -.147E-12 -.823E-13 0.128E+00   0.548E-06 0.449E-05 0.155E-01
   0.113E-04 0.124E-04 -.934E+02   0.143E-12 0.762E-13 0.933E+02   -.115E-04 -.160E-04 0.299E-01
   0.750E-05 0.357E-06 -.182E+03   -.443E-13 -.224E-13 0.181E+03   -.825E-05 -.466E-06 0.981E+00
 -----------------------------------------------------------------------------------------------
   0.177E-04 0.296E-04 -.414E-02   0.439E-14 0.346E-14 -.853E-13   -.163E-04 -.234E-04 0.330E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000004     -0.000001      0.003477
      0.00000      0.00000      2.37207        -0.000009      0.000006      0.006269
      1.42873      0.82488      4.66795         0.000006      0.000001      0.007775
      2.85746      1.64976      6.96661        -0.000000     -0.000005     -0.002067
      0.00000      0.00000      9.34442        -0.000001     -0.000001     -0.015455
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000006     -0.000605


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89043756 eV

  energy  without entropy=      -13.89214318  energy(sigma->0) =      -13.89100610
 
 d Force = 0.3796879E-03[-0.227E-03, 0.986E-03]  d Energy = 0.3372553E-03 0.424E-04
 d Force = 0.3014670E+01[ 0.301E+01, 0.302E+01]  d Ewald  = 0.3014669E+01 0.125E-05


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


    POTLOK:  cpu time      1.2554: real time      1.2586


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.165E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.0244
 eigenvalue spectrum of G is  4.0244


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


    WAVPRE:  cpu time      0.0042: real time      0.0494
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0539: real time      0.0541
    POTLOK:  cpu time      1.2558: real time      1.2591
    EDDIAG:  cpu time    250.9706: real time    252.0104
    CHARGE:  cpu time      0.1436: real time      0.1444
 writing wavefunctions
     LOOP+:  cpu time   3721.8242: real time   3736.2206


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


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      0.8002: real time      0.8018
    TRIAL :  cpu time    250.8438: real time    251.7642
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1436: real time      0.1443
    --------------------------------------------
      LOOP:  cpu time    252.2519: real time    253.2419

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4715670E-04  (-0.1451339E-03)
 number of electron      15.0000000 magnetization      -0.0000027
 augmentation part       -0.0011176 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.43978034
  -Hartree energ DENC   =      -710.02569573
  -exchange      EXHF   =        33.33524255
  -V(xc)+E(xc)   XCENC  =       -83.53344946
  PAW double counting   =    101676.19635602  -101575.24359836
  entropy T*S    EENTRO =         0.00176938
  eigenvalues    EBANDS =       -34.64217110
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89038332 eV

  energy without entropy =      -13.89215269  energy(sigma->0) =      -13.89097311
  exchange ACFDT corr.  =        -0.00220300  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4580: real time      0.4594
    SETDIJ:  cpu time      0.7958: real time      0.7974
    TRIAL :  cpu time    250.2206: real time    251.1634
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1427: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time    251.6198: real time    252.5663

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4625467E-05  (-0.1356860E-03)
 number of electron      15.0000000 magnetization      -0.0000027
 augmentation part       -0.0011147 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.43978034
  -Hartree energ DENC   =      -710.03789236
  -exchange      EXHF   =        33.33542117
  -V(xc)+E(xc)   XCENC  =       -83.53339662
  PAW double counting   =    101679.60836190  -101578.65560149
  entropy T*S    EENTRO =         0.00176961
  eigenvalues    EBANDS =       -34.63021450
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89038794 eV

  energy without entropy =      -13.89215755  energy(sigma->0) =      -13.89097781
  exchange ACFDT corr.  =        -0.00220220  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4581: real time      0.4596
    SETDIJ:  cpu time      0.7950: real time      0.7967
    TRIAL :  cpu time    250.0231: real time    250.9682
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1440: real time      0.1447
    --------------------------------------------
      LOOP:  cpu time    251.4228: real time    252.3717

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5557074E-04  (-0.1406116E-04)
 number of electron      15.0000000 magnetization      -0.0000027
 augmentation part       -0.0011114 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.43978034
  -Hartree energ DENC   =      -710.04664660
  -exchange      EXHF   =        33.33560253
  -V(xc)+E(xc)   XCENC  =       -83.53334284
  PAW double counting   =    101684.45664928  -101583.50389724
  entropy T*S    EENTRO =         0.00176975
  eigenvalues    EBANDS =       -34.62174284
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89044351 eV

  energy without entropy =      -13.89221327  energy(sigma->0) =      -13.89103343
  exchange ACFDT corr.  =        -0.00220135  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4578: real time      0.4593
    SETDIJ:  cpu time      0.8001: real time      0.8017
    TRIAL :  cpu time    249.6864: real time    250.6253
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1435: real time      0.1442
    --------------------------------------------
      LOOP:  cpu time    251.0904: real time    252.0330

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1138572E-04  (-0.2161552E-04)
 number of electron      15.0000000 magnetization      -0.0000027
 augmentation part       -0.0011080 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.43978034
  -Hartree energ DENC   =      -710.05043508
  -exchange      EXHF   =        33.33572779
  -V(xc)+E(xc)   XCENC  =       -83.53330701
  PAW double counting   =    101689.49781250  -101588.54506225
  entropy T*S    EENTRO =         0.00176999
  eigenvalues    EBANDS =       -34.61812519
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89045490 eV

  energy without entropy =      -13.89222489  energy(sigma->0) =      -13.89104490
  exchange ACFDT corr.  =        -0.00220064  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4573: real time      0.4588
    SETDIJ:  cpu time      0.7984: real time      0.8000
    TRIAL :  cpu time    249.0420: real time    249.9769
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1441: real time      0.1448
    --------------------------------------------
      LOOP:  cpu time    250.4444: real time    251.3831

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2419869E-05  (-0.2008217E-04)
 number of electron      15.0000000 magnetization      -0.0000026
 augmentation part       -0.0011047 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.43978034
  -Hartree energ DENC   =      -710.05149866
  -exchange      EXHF   =        33.33579078
  -V(xc)+E(xc)   XCENC  =       -83.53328948
  PAW double counting   =    101694.23687590  -101593.28411265
  entropy T*S    EENTRO =         0.00177012
  eigenvalues    EBANDS =       -34.61715779
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89045732 eV

  energy without entropy =      -13.89222744  energy(sigma->0) =      -13.89104736
  exchange ACFDT corr.  =        -0.00220014  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4576: real time      0.4590
    SETDIJ:  cpu time      0.8021: real time      0.8037
    TRIAL :  cpu time    249.7341: real time    250.6663
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    249.5576: real time    250.5111
    CHARGE:  cpu time      0.1433: real time      0.1440
    --------------------------------------------
      LOOP:  cpu time    500.6974: real time    502.5869

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8155438E-05  (-0.2557690E-05)
 number of electron      15.0000000 magnetization      -0.0000026
 augmentation part       -0.0011014 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.43978034
  -Hartree energ DENC   =      -710.05128153
  -exchange      EXHF   =        33.33580067
  -V(xc)+E(xc)   XCENC  =       -83.53328533
  PAW double counting   =    101698.80083710  -101597.84805492
  entropy T*S    EENTRO =         0.00177038
  eigenvalues    EBANDS =       -34.61742227
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89046547 eV

  energy without entropy =      -13.89223585  energy(sigma->0) =      -13.89105560
  exchange ACFDT corr.  =        -0.00219982  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.7994


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8194       2 -69.7026       3 -69.7477       4 -69.6943       5 -69.8089
 
 
 
 E-fermi :   3.2503     XC(G=0):  -5.1122     alpha+bet : -8.9779

 Fermi energy:         3.2503314836

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8939      1.00000
      2      -9.9012      1.00000
      3      -8.5496      1.00000
      4      -6.7240      1.00000
      5      -4.2415      1.00000
      6      -1.5051      1.00000
      7       1.7794      1.00000
      8       4.6607     -0.00000
      9       5.3558     -0.00000
     10       7.9081     -0.00000
     11       8.0035     -0.00000
     12      11.8852      0.00000
     13      12.2060      0.00000
     14      16.0485      0.00000
     15      16.1665      0.00000
     16      16.2875      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6463      1.00000
      2      -9.6529      1.00000
      3      -8.2999      1.00000
      4      -6.4727      1.00000
      5      -3.9849      1.00000
      6      -1.2544      1.00000
      7       2.0335      1.00000
      8       4.8789     -0.00000
      9       5.5635     -0.00000
     10       8.1075     -0.00000
     11       8.1992     -0.00000
     12      12.0232      0.00000
     13      12.3013      0.00000
     14      12.8241      0.00000
     15      13.6339      0.00000
     16      14.1694      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6463      1.00000
      2      -9.6529      1.00000
      3      -8.2999      1.00000
      4      -6.4727      1.00000
      5      -3.9849      1.00000
      6      -1.2544      1.00000
      7       2.0335      1.00000
      8       4.8789     -0.00000
      9       5.5635     -0.00000
     10       8.1075     -0.00000
     11       8.1992     -0.00000
     12      12.0232      0.00000
     13      12.3013      0.00000
     14      12.8241      0.00000
     15      13.6342      0.00000
     16      14.2129      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6463      1.00000
      2      -9.6529      1.00000
      3      -8.2999      1.00000
      4      -6.4727      1.00000
      5      -3.9849      1.00000
      6      -1.2544      1.00000
      7       2.0335      1.00000
      8       4.8789     -0.00000
      9       5.5635     -0.00000
     10       8.1075     -0.00000
     11       8.1992     -0.00000
     12      12.0232      0.00000
     13      12.3012      0.00000
     14      12.8241      0.00000
     15      13.6344      0.00000
     16      14.4609      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9032      1.00000
      2      -8.9075      1.00000
      3      -7.5508      1.00000
      4      -5.7192      1.00000
      5      -3.2179      1.00000
      6      -0.5059      1.00000
      7       2.7683      1.00170
      8       5.5047     -0.00000
      9       6.1772     -0.00000
     10       8.3818     -0.00000
     11       8.7441      0.00000
     12       9.2795      0.00000
     13       9.7579      0.00000
     14      10.8319      0.00000
     15      12.2768      0.00000
     16      12.6299      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9032      1.00000
      2      -8.9075      1.00000
      3      -7.5508      1.00000
      4      -5.7192      1.00000
      5      -3.2179      1.00000
      6      -0.5059      1.00000
      7       2.7683      1.00170
      8       5.5047     -0.00000
      9       6.1772     -0.00000
     10       8.3818     -0.00000
     11       8.7441      0.00000
     12       9.2795      0.00000
     13       9.7579      0.00000
     14      10.8319      0.00000
     15      12.5104      0.00000
     16      12.6353      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9032      1.00000
      2      -8.9075      1.00000
      3      -7.5508      1.00000
      4      -5.7192      1.00000
      5      -3.2179      1.00000
      6      -0.5059      1.00000
      7       2.7683      1.00170
      8       5.5047     -0.00000
      9       6.1772     -0.00000
     10       8.3818     -0.00000
     11       8.7441      0.00000
     12       9.2795      0.00000
     13       9.7579      0.00000
     14      10.8319      0.00000
     15      12.2729      0.00000
     16      12.6256      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6639      1.00000
      2      -7.6639      1.00000
      3      -6.3010      1.00000
      4      -4.4649      1.00000
      5      -1.9522      1.00000
      6       0.7162      1.00000
      7       3.7655     -0.00083
      8       5.0193     -0.00000
      9       6.0071     -0.00000
     10       6.7053     -0.00000
     11       7.1861     -0.00000
     12       7.3434     -0.00000
     13       8.7907      0.00000
     14       9.7201      0.00000
     15       9.9652      0.00000
     16      11.2787      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6639      1.00000
      2      -7.6639      1.00000
      3      -6.3010      1.00000
      4      -4.4649      1.00000
      5      -1.9522      1.00000
      6       0.7162      1.00000
      7       3.7655     -0.00083
      8       5.0193     -0.00000
      9       6.0071     -0.00000
     10       6.7053     -0.00000
     11       7.1861     -0.00000
     12       7.3434     -0.00000
     13       8.7907      0.00000
     14       9.7200      0.00000
     15       9.9650      0.00000
     16      10.8772      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6639      1.00000
      2      -7.6639      1.00000
      3      -6.3010      1.00000
      4      -4.4649      1.00000
      5      -1.9522      1.00000
      6       0.7162      1.00000
      7       3.7655     -0.00083
      8       5.0193     -0.00000
      9       6.0071     -0.00000
     10       6.7053     -0.00000
     11       7.1861     -0.00000
     12       7.3434     -0.00000
     13       8.7907      0.00000
     14       9.7200      0.00000
     15       9.9650      0.00000
     16      10.8776      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9256      1.00000
      2      -5.9189      1.00000
      3      -4.5494      1.00000
      4      -2.7194      1.00000
      5      -0.2709      1.00000
      6       1.1895      1.00000
      7       2.1199      1.00000
      8       2.8830      1.01300
      9       3.7979     -0.00038
     10       5.4571     -0.00000
     11       5.7279     -0.00000
     12       7.7299     -0.00000
     13       8.1939     -0.00000
     14       8.6817     -0.00000
     15       9.9704      0.00000
     16      11.0361      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9256      1.00000
      2      -5.9189      1.00000
      3      -4.5494      1.00000
      4      -2.7194      1.00000
      5      -0.2709      1.00000
      6       1.1895      1.00000
      7       2.1199      1.00000
      8       2.8830      1.01300
      9       3.7979     -0.00038
     10       5.4571     -0.00000
     11       5.7279     -0.00000
     12       7.7299     -0.00000
     13       8.1939     -0.00000
     14       8.6817     -0.00000
     15       9.9730      0.00000
     16      10.9598      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9256      1.00000
      2      -5.9189      1.00000
      3      -4.5494      1.00000
      4      -2.7194      1.00000
      5      -0.2709      1.00000
      6       1.1895      1.00000
      7       2.1199      1.00000
      8       2.8830      1.01300
      9       3.7979     -0.00038
     10       5.4571     -0.00000
     11       5.7279     -0.00000
     12       7.7299     -0.00000
     13       8.1939     -0.00000
     14       8.6817     -0.00000
     15       9.9668      0.00000
     16      10.9095      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6846      1.00000
      2      -3.6727      1.00000
      3      -2.3169      1.00000
      4      -1.9530      1.00000
      5      -1.0410      1.00000
      6      -0.5291      1.00000
      7       0.5969      1.00000
      8       2.1826      1.00000
      9       2.5835      1.00001
     10       4.6682     -0.00000
     11       4.8764     -0.00000
     12       7.1620     -0.00000
     13       7.6576     -0.00000
     14       9.7894      0.00000
     15       9.9925      0.00000
     16      10.5012      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6846      1.00000
      2      -3.6727      1.00000
      3      -2.3169      1.00000
      4      -1.9530      1.00000
      5      -1.0410      1.00000
      6      -0.5291      1.00000
      7       0.5969      1.00000
      8       2.1826      1.00000
      9       2.5835      1.00001
     10       4.6682     -0.00000
     11       4.8764     -0.00000
     12       7.1620     -0.00000
     13       7.6576     -0.00000
     14       9.7883      0.00000
     15       9.9926      0.00000
     16      10.5066      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6846      1.00000
      2      -3.6727      1.00000
      3      -2.3169      1.00000
      4      -1.9530      1.00000
      5      -1.0410      1.00000
      6      -0.5291      1.00000
      7       0.5969      1.00000
      8       2.1826      1.00000
      9       2.5835      1.00001
     10       4.6682     -0.00000
     11       4.8764     -0.00000
     12       7.1620     -0.00000
     13       7.6576     -0.00000
     14       9.7888      0.00000
     15       9.9874      0.00000
     16      10.5063      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1509      1.00000
      2      -9.1560      1.00000
      3      -7.8006      1.00000
      4      -5.9703      1.00000
      5      -3.4731      1.00000
      6      -0.7546      1.00000
      7       2.5289      1.00000
      8       5.3047     -0.00000
      9       5.9755     -0.00000
     10       8.4866     -0.00000
     11       8.5529     -0.00000
     12      10.9673      0.00000
     13      11.0134      0.00000
     14      11.5612      0.00000
     15      11.7368      0.00000
     16      12.6215      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1509      1.00000
      2      -9.1560      1.00000
      3      -7.8006      1.00000
      4      -5.9703      1.00000
      5      -3.4731      1.00000
      6      -0.7546      1.00000
      7       2.5289      1.00000
      8       5.3047     -0.00000
      9       5.9755     -0.00000
     10       8.4866     -0.00000
     11       8.5529     -0.00000
     12      10.9671      0.00000
     13      11.0137      0.00000
     14      11.5626      0.00000
     15      11.7464      0.00000
     16      12.5953      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1509      1.00000
      2      -9.1560      1.00000
      3      -7.8006      1.00000
      4      -5.9703      1.00000
      5      -3.4731      1.00000
      6      -0.7546      1.00000
      7       2.5289      1.00000
      8       5.3047     -0.00000
      9       5.9755     -0.00000
     10       8.4866     -0.00000
     11       8.5529     -0.00000
     12      10.9670      0.00000
     13      11.0137      0.00000
     14      11.5637      0.00000
     15      11.7464      0.00000
     16      12.6045      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1598      1.00000
      2      -8.1617      1.00000
      3      -6.8012      1.00000
      4      -4.9665      1.00000
      5      -2.4561      1.00000
      6       0.2347      1.00000
      7       3.4532     -0.02636
      8       5.9970     -0.00000
      9       6.7203     -0.00000
     10       7.2803     -0.00000
     11       7.9559     -0.00000
     12       8.9584      0.00000
     13       9.1840      0.00000
     14       9.5904      0.00000
     15       9.8110      0.00000
     16      10.2808      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1598      1.00000
      2      -8.1617      1.00000
      3      -6.8012      1.00000
      4      -4.9665      1.00000
      5      -2.4561      1.00000
      6       0.2347      1.00000
      7       3.4532     -0.02636
      8       5.9970     -0.00000
      9       6.7203     -0.00000
     10       7.2803     -0.00000
     11       7.9559     -0.00000
     12       8.9584      0.00000
     13       9.1840      0.00000
     14       9.5909      0.00000
     15       9.8108      0.00000
     16      10.2822      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1598      1.00000
      2      -8.1617      1.00000
      3      -6.8012      1.00000
      4      -4.9665      1.00000
      5      -2.4561      1.00000
      6       0.2347      1.00000
      7       3.4532     -0.02636
      8       5.9970     -0.00000
      9       6.7203     -0.00000
     10       7.2803     -0.00000
     11       7.9559     -0.00000
     12       8.9583      0.00000
     13       9.1840      0.00000
     14       9.5905      0.00000
     15       9.8112      0.00000
     16      10.2839      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1598      1.00000
      2      -8.1617      1.00000
      3      -6.8012      1.00000
      4      -4.9665      1.00000
      5      -2.4561      1.00000
      6       0.2347      1.00000
      7       3.4532     -0.02636
      8       5.9970     -0.00000
      9       6.7203     -0.00000
     10       7.2803     -0.00000
     11       7.9559     -0.00000
     12       8.9584      0.00000
     13       9.1840      0.00000
     14       9.5905      0.00000
     15       9.8109      0.00000
     16      10.2804      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1598      1.00000
      2      -8.1617      1.00000
      3      -6.8012      1.00000
      4      -4.9665      1.00000
      5      -2.4561      1.00000
      6       0.2347      1.00000
      7       3.4532     -0.02636
      8       5.9970     -0.00000
      9       6.7203     -0.00000
     10       7.2803     -0.00000
     11       7.9559     -0.00000
     12       8.9584      0.00000
     13       9.1840      0.00000
     14       9.5906      0.00000
     15       9.8109      0.00000
     16      10.2880      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1598      1.00000
      2      -8.1617      1.00000
      3      -6.8012      1.00000
      4      -4.9665      1.00000
      5      -2.4561      1.00000
      6       0.2347      1.00000
      7       3.4532     -0.02636
      8       5.9970     -0.00000
      9       6.7203     -0.00000
     10       7.2803     -0.00000
     11       7.9559     -0.00000
     12       8.9583      0.00000
     13       9.1840      0.00000
     14       9.5904      0.00000
     15       9.8109      0.00000
     16      10.2809      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6709      1.00000
      2      -6.6674      1.00000
      3      -5.3001      1.00000
      4      -3.4648      1.00000
      5      -0.9610      1.00000
      6       1.6231      1.00000
      7       3.1756      0.79414
      8       4.2575     -0.00000
      9       5.1570     -0.00000
     10       5.6288     -0.00000
     11       7.1476     -0.00000
     12       7.4976     -0.00000
     13       8.0376     -0.00000
     14       8.4897     -0.00000
     15       9.0567      0.00000
     16       9.6607      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6709      1.00000
      2      -6.6674      1.00000
      3      -5.3001      1.00000
      4      -3.4648      1.00000
      5      -0.9610      1.00000
      6       1.6231      1.00000
      7       3.1756      0.79413
      8       4.2575     -0.00000
      9       5.1570     -0.00000
     10       5.6288     -0.00000
     11       7.1476     -0.00000
     12       7.4976     -0.00000
     13       8.0376     -0.00000
     14       8.4896     -0.00000
     15       9.0567      0.00000
     16       9.6598      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6709      1.00000
      2      -6.6674      1.00000
      3      -5.3001      1.00000
      4      -3.4648      1.00000
      5      -0.9610      1.00000
      6       1.6231      1.00000
      7       3.1756      0.79414
      8       4.2575     -0.00000
      9       5.1570     -0.00000
     10       5.6288     -0.00000
     11       7.1476     -0.00000
     12       7.4976     -0.00000
     13       8.0376     -0.00000
     14       8.4896     -0.00000
     15       9.0568      0.00000
     16       9.6600      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6709      1.00000
      2      -6.6674      1.00000
      3      -5.3001      1.00000
      4      -3.4648      1.00000
      5      -0.9610      1.00000
      6       1.6231      1.00000
      7       3.1756      0.79414
      8       4.2575     -0.00000
      9       5.1570     -0.00000
     10       5.6288     -0.00000
     11       7.1476     -0.00000
     12       7.4976     -0.00000
     13       8.0376     -0.00000
     14       8.4897     -0.00000
     15       9.0567      0.00000
     16       9.6600      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6709      1.00000
      2      -6.6674      1.00000
      3      -5.3001      1.00000
      4      -3.4648      1.00000
      5      -0.9610      1.00000
      6       1.6231      1.00000
      7       3.1756      0.79414
      8       4.2575     -0.00000
      9       5.1570     -0.00000
     10       5.6288     -0.00000
     11       7.1476     -0.00000
     12       7.4976     -0.00000
     13       8.0376     -0.00000
     14       8.4896     -0.00000
     15       9.0567      0.00000
     16       9.6639      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6709      1.00000
      2      -6.6674      1.00000
      3      -5.3001      1.00000
      4      -3.4648      1.00000
      5      -0.9610      1.00000
      6       1.6231      1.00000
      7       3.1756      0.79413
      8       4.2575     -0.00000
      9       5.1570     -0.00000
     10       5.6288     -0.00000
     11       7.1476     -0.00000
     12       7.4976     -0.00000
     13       8.0376     -0.00000
     14       8.4896     -0.00000
     15       9.0567      0.00000
     16       9.6694      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6804      1.00000
      2      -4.6704      1.00000
      3      -3.3012      1.00000
      4      -1.5023      1.00000
      5      -0.2617      1.00000
      6       0.5020      1.00000
      7       1.3517      1.00000
      8       2.4374      1.00000
      9       3.7922     -0.00044
     10       4.0821     -0.00000
     11       6.2560     -0.00000
     12       6.7286     -0.00000
     13       7.7149     -0.00000
     14       8.4770     -0.00000
     15       8.9891      0.00000
     16       9.6689      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6804      1.00000
      2      -4.6704      1.00000
      3      -3.3012      1.00000
      4      -1.5023      1.00000
      5      -0.2617      1.00000
      6       0.5020      1.00000
      7       1.3517      1.00000
      8       2.4374      1.00000
      9       3.7922     -0.00044
     10       4.0821     -0.00000
     11       6.2560     -0.00000
     12       6.7286     -0.00000
     13       7.7149     -0.00000
     14       8.4669     -0.00000
     15       9.1331      0.00000
     16       9.7175      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6804      1.00000
      2      -4.6704      1.00000
      3      -3.3012      1.00000
      4      -1.5023      1.00000
      5      -0.2617      1.00000
      6       0.5020      1.00000
      7       1.3517      1.00000
      8       2.4374      1.00000
      9       3.7922     -0.00044
     10       4.0821     -0.00000
     11       6.2560     -0.00000
     12       6.7286     -0.00000
     13       7.7151     -0.00000
     14       8.4663     -0.00000
     15       8.9638      0.00000
     16       9.4011      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6804      1.00000
      2      -4.6704      1.00000
      3      -3.3012      1.00000
      4      -1.5023      1.00000
      5      -0.2617      1.00000
      6       0.5020      1.00000
      7       1.3517      1.00000
      8       2.4374      1.00000
      9       3.7922     -0.00044
     10       4.0821     -0.00000
     11       6.2560     -0.00000
     12       6.7286     -0.00000
     13       7.7150     -0.00000
     14       8.4696     -0.00000
     15       8.9637      0.00000
     16       9.5836      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6804      1.00000
      2      -4.6704      1.00000
      3      -3.3012      1.00000
      4      -1.5023      1.00000
      5      -0.2617      1.00000
      6       0.5020      1.00000
      7       1.3517      1.00000
      8       2.4374      1.00000
      9       3.7922     -0.00044
     10       4.0821     -0.00000
     11       6.2560     -0.00000
     12       6.7286     -0.00000
     13       7.7149     -0.00000
     14       8.4692     -0.00000
     15       8.9903      0.00000
     16       9.5072      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6804      1.00000
      2      -4.6704      1.00000
      3      -3.3012      1.00000
      4      -1.5023      1.00000
      5      -0.2617      1.00000
      6       0.5020      1.00000
      7       1.3517      1.00000
      8       2.4374      1.00000
      9       3.7922     -0.00044
     10       4.0821     -0.00000
     11       6.2560     -0.00000
     12       6.7286     -0.00000
     13       7.7149     -0.00000
     14       8.4663     -0.00000
     15       8.9639      0.00000
     16       9.3895      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.2005      1.00000
      2      -3.1777      1.00000
      3      -2.1902      1.00000
      4      -2.1812      1.00000
      5      -1.0575      1.00000
      6      -0.6689      1.00000
      7       0.8115      1.00000
      8       1.5717      1.00000
      9       3.5943     -0.01776
     10       3.7495     -0.00119
     11       5.8263     -0.00000
     12       6.2209     -0.00000
     13       7.3726     -0.00000
     14       8.2036     -0.00000
     15       9.0467      0.00000
     16       9.3266      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2005      1.00000
      2      -3.1777      1.00000
      3      -2.1902      1.00000
      4      -2.1812      1.00000
      5      -1.0575      1.00000
      6      -0.6689      1.00000
      7       0.8115      1.00000
      8       1.5717      1.00000
      9       3.5943     -0.01776
     10       3.7495     -0.00119
     11       5.8263     -0.00000
     12       6.2209     -0.00000
     13       7.3726     -0.00000
     14       8.2036     -0.00000
     15       9.0455      0.00000
     16       9.3100      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2005      1.00000
      2      -3.1777      1.00000
      3      -2.1902      1.00000
      4      -2.1812      1.00000
      5      -1.0575      1.00000
      6      -0.6689      1.00000
      7       0.8115      1.00000
      8       1.5717      1.00000
      9       3.5943     -0.01776
     10       3.7495     -0.00119
     11       5.8263     -0.00000
     12       6.2209     -0.00000
     13       7.3726     -0.00000
     14       8.2036     -0.00000
     15       9.0456      0.00000
     16       9.3154      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9191      1.00000
      2      -6.9168      1.00000
      3      -5.5505      1.00000
      4      -3.7147      1.00000
      5      -1.2041      1.00000
      6       1.4335      1.00000
      7       4.3374     -0.00000
      8       5.4588     -0.00000
      9       5.8652     -0.00000
     10       6.5226     -0.00000
     11       6.8420     -0.00000
     12       7.3027     -0.00000
     13       7.7890     -0.00000
     14       7.8899     -0.00000
     15       8.0360     -0.00000
     16       9.4321      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9191      1.00000
      2      -6.9168      1.00000
      3      -5.5505      1.00000
      4      -3.7147      1.00000
      5      -1.2041      1.00000
      6       1.4335      1.00000
      7       4.3374     -0.00000
      8       5.4588     -0.00000
      9       5.8652     -0.00000
     10       6.5226     -0.00000
     11       6.8420     -0.00000
     12       7.3027     -0.00000
     13       7.7890     -0.00000
     14       7.8899     -0.00000
     15       8.0360     -0.00000
     16       9.5447      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9191      1.00000
      2      -6.9168      1.00000
      3      -5.5505      1.00000
      4      -3.7147      1.00000
      5      -1.2041      1.00000
      6       1.4335      1.00000
      7       4.3374     -0.00000
      8       5.4588     -0.00000
      9       5.8652     -0.00000
     10       6.5226     -0.00000
     11       6.8420     -0.00000
     12       7.3027     -0.00000
     13       7.7890     -0.00000
     14       7.8899     -0.00000
     15       8.0360     -0.00000
     16       9.4485      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1775      1.00000
      2      -5.1700      1.00000
      3      -3.7989      1.00000
      4      -1.9781      1.00000
      5       0.4434      1.00000
      6       1.9172      1.00000
      7       2.7960      1.00300
      8       3.5396     -0.03004
      9       4.4578     -0.00000
     10       4.6099     -0.00000
     11       5.5220     -0.00000
     12       6.0660     -0.00000
     13       6.6722     -0.00000
     14       7.1779     -0.00000
     15       8.4812     -0.00000
     16       8.8563      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1775      1.00000
      2      -5.1700      1.00000
      3      -3.7989      1.00000
      4      -1.9781      1.00000
      5       0.4434      1.00000
      6       1.9172      1.00000
      7       2.7960      1.00300
      8       3.5396     -0.03004
      9       4.4578     -0.00000
     10       4.6099     -0.00000
     11       5.5220     -0.00000
     12       6.0660     -0.00000
     13       6.6722     -0.00000
     14       7.1778     -0.00000
     15       8.4665     -0.00000
     16       8.8464      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1775      1.00000
      2      -5.1700      1.00000
      3      -3.7989      1.00000
      4      -1.9781      1.00000
      5       0.4434      1.00000
      6       1.9172      1.00000
      7       2.7960      1.00300
      8       3.5396     -0.03004
      9       4.4578     -0.00000
     10       4.6099     -0.00000
     11       5.5220     -0.00000
     12       6.0660     -0.00000
     13       6.6722     -0.00000
     14       7.1778     -0.00000
     15       8.4587     -0.00000
     16       8.8204      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1775      1.00000
      2      -5.1700      1.00000
      3      -3.7989      1.00000
      4      -1.9781      1.00000
      5       0.4434      1.00000
      6       1.9172      1.00000
      7       2.7960      1.00300
      8       3.5396     -0.03004
      9       4.4578     -0.00000
     10       4.6099     -0.00000
     11       5.5220     -0.00000
     12       6.0660     -0.00000
     13       6.6722     -0.00000
     14       7.1779     -0.00000
     15       8.4723     -0.00000
     16       8.8448      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1775      1.00000
      2      -5.1700      1.00000
      3      -3.7989      1.00000
      4      -1.9781      1.00000
      5       0.4434      1.00000
      6       1.9172      1.00000
      7       2.7960      1.00300
      8       3.5396     -0.03004
      9       4.4578     -0.00000
     10       4.6099     -0.00000
     11       5.5220     -0.00000
     12       6.0660     -0.00000
     13       6.6722     -0.00000
     14       7.1778     -0.00000
     15       8.4603     -0.00000
     16       8.8730      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1775      1.00000
      2      -5.1700      1.00000
      3      -3.7989      1.00000
      4      -1.9781      1.00000
      5       0.4434      1.00000
      6       1.9172      1.00000
      7       2.7960      1.00300
      8       3.5396     -0.03004
      9       4.4578     -0.00000
     10       4.6099     -0.00000
     11       5.5220     -0.00000
     12       6.0660     -0.00000
     13       6.6722     -0.00000
     14       7.1778     -0.00000
     15       8.5826     -0.00000
     16       9.1193      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9320      1.00000
      2      -2.9248      1.00000
      3      -1.5747      1.00000
      4      -1.2004      1.00000
      5      -0.3089      1.00000
      6       0.1891      1.00000
      7       1.3234      1.00000
      8       2.8094      1.00389
      9       3.1733      0.80196
     10       4.0831     -0.00000
     11       4.8515     -0.00000
     12       5.6143     -0.00000
     13       5.9092     -0.00000
     14       6.8012     -0.00000
     15       7.9241     -0.00000
     16       8.2942     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9320      1.00000
      2      -2.9248      1.00000
      3      -1.5747      1.00000
      4      -1.2004      1.00000
      5      -0.3089      1.00000
      6       0.1891      1.00000
      7       1.3234      1.00000
      8       2.8094      1.00389
      9       3.1733      0.80197
     10       4.0831     -0.00000
     11       4.8515     -0.00000
     12       5.6143     -0.00000
     13       5.9092     -0.00000
     14       6.8012     -0.00000
     15       7.9229     -0.00000
     16       8.3687     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9320      1.00000
      2      -2.9248      1.00000
      3      -1.5747      1.00000
      4      -1.2004      1.00000
      5      -0.3089      1.00000
      6       0.1891      1.00000
      7       1.3234      1.00000
      8       2.8095      1.00389
      9       3.1733      0.80197
     10       4.0831     -0.00000
     11       4.8515     -0.00000
     12       5.6143     -0.00000
     13       5.9092     -0.00000
     14       6.8012     -0.00000
     15       7.9210     -0.00000
     16       8.4118     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9320      1.00000
      2      -2.9248      1.00000
      3      -1.5747      1.00000
      4      -1.2004      1.00000
      5      -0.3089      1.00000
      6       0.1891      1.00000
      7       1.3234      1.00000
      8       2.8094      1.00389
      9       3.1733      0.80196
     10       4.0831     -0.00000
     11       4.8515     -0.00000
     12       5.6143     -0.00000
     13       5.9092     -0.00000
     14       6.8012     -0.00000
     15       7.9223     -0.00000
     16       8.3284     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9320      1.00000
      2      -2.9248      1.00000
      3      -1.5747      1.00000
      4      -1.2004      1.00000
      5      -0.3089      1.00000
      6       0.1891      1.00000
      7       1.3234      1.00000
      8       2.8095      1.00389
      9       3.1733      0.80197
     10       4.0831     -0.00000
     11       4.8515     -0.00000
     12       5.6143     -0.00000
     13       5.9092     -0.00000
     14       6.8012     -0.00000
     15       7.9319     -0.00000
     16       8.2724     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9320      1.00000
      2      -2.9248      1.00000
      3      -1.5747      1.00000
      4      -1.2004      1.00000
      5      -0.3089      1.00000
      6       0.1891      1.00000
      7       1.3234      1.00000
      8       2.8094      1.00389
      9       3.1733      0.80197
     10       4.0831     -0.00000
     11       4.8515     -0.00000
     12       5.6143     -0.00000
     13       5.9092     -0.00000
     14       6.8012     -0.00000
     15       7.9232     -0.00000
     16       8.4350     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1796      1.00000
      2      -3.1728      1.00000
      3      -1.8105      1.00000
      4      -0.0693      1.00000
      5       1.2091      1.00000
      6       1.2228      1.00000
      7       1.7929      1.00000
      8       2.2030      1.00000
      9       2.9443      1.02621
     10       3.4613     -0.02976
     11       4.2185     -0.00000
     12       5.3039     -0.00000
     13       5.3462     -0.00000
     14       6.0074     -0.00000
     15       7.8805     -0.00000
     16       8.0634     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1796      1.00000
      2      -3.1728      1.00000
      3      -1.8105      1.00000
      4      -0.0693      1.00000
      5       1.2091      1.00000
      6       1.2228      1.00000
      7       1.7929      1.00000
      8       2.2031      1.00000
      9       2.9443      1.02621
     10       3.4613     -0.02976
     11       4.2185     -0.00000
     12       5.3039     -0.00000
     13       5.3462     -0.00000
     14       6.0074     -0.00000
     15       7.8883     -0.00000
     16       7.9191     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1796      1.00000
      2      -3.1728      1.00000
      3      -1.8105      1.00000
      4      -0.0693      1.00000
      5       1.2091      1.00000
      6       1.2228      1.00000
      7       1.7929      1.00000
      8       2.2030      1.00000
      9       2.9443      1.02621
     10       3.4613     -0.02976
     11       4.2185     -0.00000
     12       5.3039     -0.00000
     13       5.3462     -0.00000
     14       6.0074     -0.00000
     15       7.8937     -0.00000
     16       7.9322     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.7000      1.00000
      2      -1.6738      1.00000
      3      -0.7298      1.00000
      4      -0.6783      1.00000
      5       0.3936      1.00000
      6       0.7546      1.00000
      7       1.0150      1.00000
      8       1.8005      1.00000
      9       2.3240      1.00000
     10       2.5884      1.00001
     11       3.9144     -0.00001
     12       5.1975     -0.00000
     13       5.4482     -0.00000
     14       5.5998     -0.00000
     15       7.3044     -0.00000
     16       7.6357     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7000      1.00000
      2      -1.6738      1.00000
      3      -0.7298      1.00000
      4      -0.6783      1.00000
      5       0.3936      1.00000
      6       0.7546      1.00000
      7       1.0150      1.00000
      8       1.8005      1.00000
      9       2.3240      1.00000
     10       2.5884      1.00001
     11       3.9144     -0.00001
     12       5.1975     -0.00000
     13       5.4482     -0.00000
     14       5.5998     -0.00000
     15       7.3078     -0.00000
     16       7.6944     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7000      1.00000
      2      -1.6738      1.00000
      3      -0.7298      1.00000
      4      -0.6783      1.00000
      5       0.3936      1.00000
      6       0.7546      1.00000
      7       1.0150      1.00000
      8       1.8005      1.00000
      9       2.3240      1.00000
     10       2.5884      1.00001
     11       3.9144     -0.00001
     12       5.1975     -0.00000
     13       5.4482     -0.00000
     14       5.5998     -0.00000
     15       7.3045     -0.00000
     16       7.6694     -0.00000
 Fermi energy:         3.2503314836

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8939      1.00000
      2      -9.9012      1.00000
      3      -8.5496      1.00000
      4      -6.7240      1.00000
      5      -4.2415      1.00000
      6      -1.5051      1.00000
      7       1.7794      1.00000
      8       4.6607     -0.00000
      9       5.3558     -0.00000
     10       7.9081     -0.00000
     11       8.0035     -0.00000
     12      11.8852      0.00000
     13      12.2060      0.00000
     14      16.0568      0.00000
     15      16.1441      0.00000
     16      16.3853      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6463      1.00000
      2      -9.6529      1.00000
      3      -8.2999      1.00000
      4      -6.4727      1.00000
      5      -3.9849      1.00000
      6      -1.2544      1.00000
      7       2.0335      1.00000
      8       4.8789     -0.00000
      9       5.5635     -0.00000
     10       8.1075     -0.00000
     11       8.1992     -0.00000
     12      12.0232      0.00000
     13      12.3013      0.00000
     14      12.8241      0.00000
     15      13.6342      0.00000
     16      14.3242      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6463      1.00000
      2      -9.6529      1.00000
      3      -8.2999      1.00000
      4      -6.4727      1.00000
      5      -3.9849      1.00000
      6      -1.2544      1.00000
      7       2.0335      1.00000
      8       4.8789     -0.00000
      9       5.5635     -0.00000
     10       8.1075     -0.00000
     11       8.1992     -0.00000
     12      12.0232      0.00000
     13      12.3013      0.00000
     14      12.8241      0.00000
     15      13.6339      0.00000
     16      14.2007      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6463      1.00000
      2      -9.6529      1.00000
      3      -8.2999      1.00000
      4      -6.4727      1.00000
      5      -3.9849      1.00000
      6      -1.2544      1.00000
      7       2.0335      1.00000
      8       4.8789     -0.00000
      9       5.5635     -0.00000
     10       8.1075     -0.00000
     11       8.1992     -0.00000
     12      12.0232      0.00000
     13      12.3012      0.00000
     14      12.8241      0.00000
     15      13.6340      0.00000
     16      14.2320      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9032      1.00000
      2      -8.9075      1.00000
      3      -7.5508      1.00000
      4      -5.7192      1.00000
      5      -3.2179      1.00000
      6      -0.5059      1.00000
      7       2.7683      1.00170
      8       5.5047     -0.00000
      9       6.1772     -0.00000
     10       8.3818     -0.00000
     11       8.7441      0.00000
     12       9.2795      0.00000
     13       9.7579      0.00000
     14      10.8319      0.00000
     15      12.2758      0.00000
     16      12.6607      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9032      1.00000
      2      -8.9075      1.00000
      3      -7.5508      1.00000
      4      -5.7192      1.00000
      5      -3.2179      1.00000
      6      -0.5059      1.00000
      7       2.7683      1.00170
      8       5.5047     -0.00000
      9       6.1772     -0.00000
     10       8.3818     -0.00000
     11       8.7441      0.00000
     12       9.2795      0.00000
     13       9.7579      0.00000
     14      10.8319      0.00000
     15      12.2724      0.00000
     16      12.6252      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9032      1.00000
      2      -8.9075      1.00000
      3      -7.5508      1.00000
      4      -5.7192      1.00000
      5      -3.2179      1.00000
      6      -0.5059      1.00000
      7       2.7683      1.00170
      8       5.5047     -0.00000
      9       6.1772     -0.00000
     10       8.3818     -0.00000
     11       8.7441      0.00000
     12       9.2795      0.00000
     13       9.7579      0.00000
     14      10.8319      0.00000
     15      12.2724      0.00000
     16      12.6243      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6639      1.00000
      2      -7.6639      1.00000
      3      -6.3010      1.00000
      4      -4.4650      1.00000
      5      -1.9522      1.00000
      6       0.7162      1.00000
      7       3.7655     -0.00083
      8       5.0193     -0.00000
      9       6.0071     -0.00000
     10       6.7053     -0.00000
     11       7.1861     -0.00000
     12       7.3434     -0.00000
     13       8.7907      0.00000
     14       9.7200      0.00000
     15       9.9650      0.00000
     16      10.8783      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6639      1.00000
      2      -7.6639      1.00000
      3      -6.3010      1.00000
      4      -4.4650      1.00000
      5      -1.9522      1.00000
      6       0.7162      1.00000
      7       3.7655     -0.00083
      8       5.0193     -0.00000
      9       6.0071     -0.00000
     10       6.7053     -0.00000
     11       7.1861     -0.00000
     12       7.3434     -0.00000
     13       8.7907      0.00000
     14       9.7200      0.00000
     15       9.9650      0.00000
     16      10.8772      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6639      1.00000
      2      -7.6639      1.00000
      3      -6.3010      1.00000
      4      -4.4650      1.00000
      5      -1.9522      1.00000
      6       0.7162      1.00000
      7       3.7655     -0.00083
      8       5.0193     -0.00000
      9       6.0071     -0.00000
     10       6.7053     -0.00000
     11       7.1861     -0.00000
     12       7.3434     -0.00000
     13       8.7907      0.00000
     14       9.7200      0.00000
     15       9.9650      0.00000
     16      10.8775      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9256      1.00000
      2      -5.9189      1.00000
      3      -4.5494      1.00000
      4      -2.7194      1.00000
      5      -0.2709      1.00000
      6       1.1895      1.00000
      7       2.1199      1.00000
      8       2.8830      1.01300
      9       3.7979     -0.00038
     10       5.4571     -0.00000
     11       5.7279     -0.00000
     12       7.7299     -0.00000
     13       8.1938     -0.00000
     14       8.6817     -0.00000
     15       9.9668      0.00000
     16      10.9103      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9256      1.00000
      2      -5.9189      1.00000
      3      -4.5494      1.00000
      4      -2.7194      1.00000
      5      -0.2709      1.00000
      6       1.1895      1.00000
      7       2.1199      1.00000
      8       2.8830      1.01300
      9       3.7979     -0.00038
     10       5.4571     -0.00000
     11       5.7279     -0.00000
     12       7.7299     -0.00000
     13       8.1938     -0.00000
     14       8.6817     -0.00000
     15       9.9672      0.00000
     16      10.9231      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9256      1.00000
      2      -5.9189      1.00000
      3      -4.5494      1.00000
      4      -2.7194      1.00000
      5      -0.2709      1.00000
      6       1.1895      1.00000
      7       2.1199      1.00000
      8       2.8830      1.01300
      9       3.7979     -0.00038
     10       5.4571     -0.00000
     11       5.7279     -0.00000
     12       7.7299     -0.00000
     13       8.1938     -0.00000
     14       8.6817     -0.00000
     15       9.9670      0.00000
     16      10.9413      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6846      1.00000
      2      -3.6727      1.00000
      3      -2.3169      1.00000
      4      -1.9530      1.00000
      5      -1.0410      1.00000
      6      -0.5291      1.00000
      7       0.5969      1.00000
      8       2.1826      1.00000
      9       2.5835      1.00001
     10       4.6682     -0.00000
     11       4.8764     -0.00000
     12       7.1620     -0.00000
     13       7.6576     -0.00000
     14       9.7884      0.00000
     15       9.9938      0.00000
     16      10.5022      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6846      1.00000
      2      -3.6727      1.00000
      3      -2.3169      1.00000
      4      -1.9530      1.00000
      5      -1.0410      1.00000
      6      -0.5291      1.00000
      7       0.5969      1.00000
      8       2.1826      1.00000
      9       2.5835      1.00001
     10       4.6682     -0.00000
     11       4.8764     -0.00000
     12       7.1620     -0.00000
     13       7.6576     -0.00000
     14       9.7996      0.00000
     15      10.0095      0.00000
     16      10.4583      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6846      1.00000
      2      -3.6727      1.00000
      3      -2.3169      1.00000
      4      -1.9530      1.00000
      5      -1.0410      1.00000
      6      -0.5291      1.00000
      7       0.5969      1.00000
      8       2.1826      1.00000
      9       2.5835      1.00001
     10       4.6682     -0.00000
     11       4.8764     -0.00000
     12       7.1620     -0.00000
     13       7.6576     -0.00000
     14       9.7891      0.00000
     15       9.9888      0.00000
     16      10.5032      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1509      1.00000
      2      -9.1560      1.00000
      3      -7.8006      1.00000
      4      -5.9703      1.00000
      5      -3.4731      1.00000
      6      -0.7546      1.00000
      7       2.5289      1.00000
      8       5.3047     -0.00000
      9       5.9755     -0.00000
     10       8.4866     -0.00000
     11       8.5529     -0.00000
     12      10.9671      0.00000
     13      11.0139      0.00000
     14      11.5634      0.00000
     15      11.7444      0.00000
     16      12.5851      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1509      1.00000
      2      -9.1560      1.00000
      3      -7.8006      1.00000
      4      -5.9703      1.00000
      5      -3.4731      1.00000
      6      -0.7546      1.00000
      7       2.5289      1.00000
      8       5.3047     -0.00000
      9       5.9755     -0.00000
     10       8.4866     -0.00000
     11       8.5529     -0.00000
     12      10.9670      0.00000
     13      11.0135      0.00000
     14      11.5633      0.00000
     15      11.7362      0.00000
     16      12.5913      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1509      1.00000
      2      -9.1560      1.00000
      3      -7.8006      1.00000
      4      -5.9703      1.00000
      5      -3.4731      1.00000
      6      -0.7546      1.00000
      7       2.5289      1.00000
      8       5.3047     -0.00000
      9       5.9755     -0.00000
     10       8.4866     -0.00000
     11       8.5529     -0.00000
     12      10.9671      0.00000
     13      11.0136      0.00000
     14      11.5628      0.00000
     15      11.7405      0.00000
     16      12.5768      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1598      1.00000
      2      -8.1617      1.00000
      3      -6.8012      1.00000
      4      -4.9665      1.00000
      5      -2.4561      1.00000
      6       0.2347      1.00000
      7       3.4532     -0.02636
      8       5.9970     -0.00000
      9       6.7203     -0.00000
     10       7.2803     -0.00000
     11       7.9559     -0.00000
     12       8.9584      0.00000
     13       9.1840      0.00000
     14       9.5905      0.00000
     15       9.8108      0.00000
     16      10.3088      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1598      1.00000
      2      -8.1617      1.00000
      3      -6.8012      1.00000
      4      -4.9665      1.00000
      5      -2.4561      1.00000
      6       0.2347      1.00000
      7       3.4532     -0.02636
      8       5.9970     -0.00000
      9       6.7203     -0.00000
     10       7.2803     -0.00000
     11       7.9559     -0.00000
     12       8.9584      0.00000
     13       9.1842      0.00000
     14       9.5905      0.00000
     15       9.8114      0.00000
     16      10.3056      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1598      1.00000
      2      -8.1617      1.00000
      3      -6.8012      1.00000
      4      -4.9665      1.00000
      5      -2.4561      1.00000
      6       0.2347      1.00000
      7       3.4532     -0.02636
      8       5.9970     -0.00000
      9       6.7203     -0.00000
     10       7.2803     -0.00000
     11       7.9559     -0.00000
     12       8.9584      0.00000
     13       9.1840      0.00000
     14       9.5906      0.00000
     15       9.8109      0.00000
     16      10.2865      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1598      1.00000
      2      -8.1617      1.00000
      3      -6.8012      1.00000
      4      -4.9665      1.00000
      5      -2.4561      1.00000
      6       0.2347      1.00000
      7       3.4532     -0.02636
      8       5.9970     -0.00000
      9       6.7203     -0.00000
     10       7.2803     -0.00000
     11       7.9559     -0.00000
     12       8.9584      0.00000
     13       9.1840      0.00000
     14       9.5905      0.00000
     15       9.8109      0.00000
     16      10.2821      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1598      1.00000
      2      -8.1617      1.00000
      3      -6.8012      1.00000
      4      -4.9665      1.00000
      5      -2.4561      1.00000
      6       0.2347      1.00000
      7       3.4532     -0.02636
      8       5.9970     -0.00000
      9       6.7203     -0.00000
     10       7.2803     -0.00000
     11       7.9559     -0.00000
     12       8.9584      0.00000
     13       9.1840      0.00000
     14       9.5904      0.00000
     15       9.8110      0.00000
     16      10.2805      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1598      1.00000
      2      -8.1617      1.00000
      3      -6.8012      1.00000
      4      -4.9665      1.00000
      5      -2.4561      1.00000
      6       0.2347      1.00000
      7       3.4532     -0.02636
      8       5.9970     -0.00000
      9       6.7203     -0.00000
     10       7.2803     -0.00000
     11       7.9559     -0.00000
     12       8.9583      0.00000
     13       9.1840      0.00000
     14       9.5904      0.00000
     15       9.8109      0.00000
     16      10.2819      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6709      1.00000
      2      -6.6674      1.00000
      3      -5.3001      1.00000
      4      -3.4649      1.00000
      5      -0.9610      1.00000
      6       1.6231      1.00000
      7       3.1756      0.79415
      8       4.2575     -0.00000
      9       5.1570     -0.00000
     10       5.6288     -0.00000
     11       7.1476     -0.00000
     12       7.4976     -0.00000
     13       8.0376     -0.00000
     14       8.4896     -0.00000
     15       9.0567      0.00000
     16       9.6606      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6709      1.00000
      2      -6.6674      1.00000
      3      -5.3001      1.00000
      4      -3.4649      1.00000
      5      -0.9610      1.00000
      6       1.6231      1.00000
      7       3.1756      0.79415
      8       4.2575     -0.00000
      9       5.1570     -0.00000
     10       5.6288     -0.00000
     11       7.1476     -0.00000
     12       7.4976     -0.00000
     13       8.0376     -0.00000
     14       8.4897     -0.00000
     15       9.0567      0.00000
     16       9.6715      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6709      1.00000
      2      -6.6674      1.00000
      3      -5.3001      1.00000
      4      -3.4649      1.00000
      5      -0.9610      1.00000
      6       1.6231      1.00000
      7       3.1756      0.79415
      8       4.2575     -0.00000
      9       5.1570     -0.00000
     10       5.6288     -0.00000
     11       7.1476     -0.00000
     12       7.4976     -0.00000
     13       8.0376     -0.00000
     14       8.4896     -0.00000
     15       9.0567      0.00000
     16       9.6600      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6709      1.00000
      2      -6.6674      1.00000
      3      -5.3001      1.00000
      4      -3.4649      1.00000
      5      -0.9610      1.00000
      6       1.6231      1.00000
      7       3.1756      0.79415
      8       4.2575     -0.00000
      9       5.1570     -0.00000
     10       5.6288     -0.00000
     11       7.1476     -0.00000
     12       7.4976     -0.00000
     13       8.0376     -0.00000
     14       8.4896     -0.00000
     15       9.0569      0.00000
     16       9.6615      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6709      1.00000
      2      -6.6674      1.00000
      3      -5.3001      1.00000
      4      -3.4649      1.00000
      5      -0.9610      1.00000
      6       1.6231      1.00000
      7       3.1756      0.79415
      8       4.2575     -0.00000
      9       5.1570     -0.00000
     10       5.6288     -0.00000
     11       7.1476     -0.00000
     12       7.4976     -0.00000
     13       8.0376     -0.00000
     14       8.4896     -0.00000
     15       9.0567      0.00000
     16       9.6608      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6709      1.00000
      2      -6.6674      1.00000
      3      -5.3001      1.00000
      4      -3.4649      1.00000
      5      -0.9610      1.00000
      6       1.6231      1.00000
      7       3.1756      0.79415
      8       4.2575     -0.00000
      9       5.1570     -0.00000
     10       5.6288     -0.00000
     11       7.1476     -0.00000
     12       7.4976     -0.00000
     13       8.0376     -0.00000
     14       8.4898     -0.00000
     15       9.0567      0.00000
     16       9.6631      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6804      1.00000
      2      -4.6704      1.00000
      3      -3.3012      1.00000
      4      -1.5023      1.00000
      5      -0.2617      1.00000
      6       0.5020      1.00000
      7       1.3517      1.00000
      8       2.4374      1.00000
      9       3.7922     -0.00044
     10       4.0821     -0.00000
     11       6.2560     -0.00000
     12       6.7286     -0.00000
     13       7.7149     -0.00000
     14       8.4681     -0.00000
     15       8.9717      0.00000
     16       9.5031      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6804      1.00000
      2      -4.6704      1.00000
      3      -3.3012      1.00000
      4      -1.5023      1.00000
      5      -0.2617      1.00000
      6       0.5020      1.00000
      7       1.3517      1.00000
      8       2.4374      1.00000
      9       3.7922     -0.00044
     10       4.0821     -0.00000
     11       6.2560     -0.00000
     12       6.7286     -0.00000
     13       7.7149     -0.00000
     14       8.4683     -0.00000
     15       8.9745      0.00000
     16       9.6926      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6804      1.00000
      2      -4.6704      1.00000
      3      -3.3012      1.00000
      4      -1.5023      1.00000
      5      -0.2617      1.00000
      6       0.5020      1.00000
      7       1.3517      1.00000
      8       2.4374      1.00000
      9       3.7922     -0.00044
     10       4.0821     -0.00000
     11       6.2560     -0.00000
     12       6.7286     -0.00000
     13       7.7149     -0.00000
     14       8.4664     -0.00000
     15       8.9645      0.00000
     16       9.3983      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6804      1.00000
      2      -4.6704      1.00000
      3      -3.3012      1.00000
      4      -1.5023      1.00000
      5      -0.2617      1.00000
      6       0.5020      1.00000
      7       1.3517      1.00000
      8       2.4374      1.00000
      9       3.7922     -0.00044
     10       4.0821     -0.00000
     11       6.2560     -0.00000
     12       6.7286     -0.00000
     13       7.7149     -0.00000
     14       8.4663     -0.00000
     15       8.9656      0.00000
     16       9.3894      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6804      1.00000
      2      -4.6704      1.00000
      3      -3.3012      1.00000
      4      -1.5023      1.00000
      5      -0.2617      1.00000
      6       0.5020      1.00000
      7       1.3517      1.00000
      8       2.4374      1.00000
      9       3.7922     -0.00044
     10       4.0821     -0.00000
     11       6.2560     -0.00000
     12       6.7286     -0.00000
     13       7.7151     -0.00000
     14       8.4663     -0.00000
     15       8.9664      0.00000
     16       9.4861      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6804      1.00000
      2      -4.6704      1.00000
      3      -3.3012      1.00000
      4      -1.5023      1.00000
      5      -0.2617      1.00000
      6       0.5020      1.00000
      7       1.3517      1.00000
      8       2.4374      1.00000
      9       3.7922     -0.00044
     10       4.0821     -0.00000
     11       6.2560     -0.00000
     12       6.7286     -0.00000
     13       7.7149     -0.00000
     14       8.4665     -0.00000
     15       8.9655      0.00000
     16       9.6608      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.2005      1.00000
      2      -3.1777      1.00000
      3      -2.1902      1.00000
      4      -2.1812      1.00000
      5      -1.0575      1.00000
      6      -0.6689      1.00000
      7       0.8115      1.00000
      8       1.5717      1.00000
      9       3.5943     -0.01776
     10       3.7495     -0.00119
     11       5.8263     -0.00000
     12       6.2209     -0.00000
     13       7.3726     -0.00000
     14       8.2036     -0.00000
     15       9.0464      0.00000
     16       9.3130      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2005      1.00000
      2      -3.1777      1.00000
      3      -2.1902      1.00000
      4      -2.1812      1.00000
      5      -1.0575      1.00000
      6      -0.6689      1.00000
      7       0.8115      1.00000
      8       1.5717      1.00000
      9       3.5943     -0.01776
     10       3.7495     -0.00119
     11       5.8263     -0.00000
     12       6.2209     -0.00000
     13       7.3726     -0.00000
     14       8.2036     -0.00000
     15       9.0455      0.00000
     16       9.3110      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2005      1.00000
      2      -3.1777      1.00000
      3      -2.1902      1.00000
      4      -2.1812      1.00000
      5      -1.0575      1.00000
      6      -0.6689      1.00000
      7       0.8115      1.00000
      8       1.5717      1.00000
      9       3.5943     -0.01776
     10       3.7495     -0.00119
     11       5.8263     -0.00000
     12       6.2209     -0.00000
     13       7.3726     -0.00000
     14       8.2036     -0.00000
     15       9.0455      0.00000
     16       9.3095      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9191      1.00000
      2      -6.9168      1.00000
      3      -5.5505      1.00000
      4      -3.7147      1.00000
      5      -1.2041      1.00000
      6       1.4335      1.00000
      7       4.3374     -0.00000
      8       5.4588     -0.00000
      9       5.8652     -0.00000
     10       6.5226     -0.00000
     11       6.8420     -0.00000
     12       7.3027     -0.00000
     13       7.7890     -0.00000
     14       7.8899     -0.00000
     15       8.0361     -0.00000
     16       9.7124      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9191      1.00000
      2      -6.9168      1.00000
      3      -5.5505      1.00000
      4      -3.7147      1.00000
      5      -1.2041      1.00000
      6       1.4335      1.00000
      7       4.3374     -0.00000
      8       5.4588     -0.00000
      9       5.8652     -0.00000
     10       6.5226     -0.00000
     11       6.8420     -0.00000
     12       7.3027     -0.00000
     13       7.7890     -0.00000
     14       7.8899     -0.00000
     15       8.0360     -0.00000
     16       9.6957      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9191      1.00000
      2      -6.9168      1.00000
      3      -5.5505      1.00000
      4      -3.7147      1.00000
      5      -1.2041      1.00000
      6       1.4335      1.00000
      7       4.3374     -0.00000
      8       5.4588     -0.00000
      9       5.8652     -0.00000
     10       6.5226     -0.00000
     11       6.8420     -0.00000
     12       7.3027     -0.00000
     13       7.7890     -0.00000
     14       7.8899     -0.00000
     15       8.0360     -0.00000
     16       9.4752      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1775      1.00000
      2      -5.1700      1.00000
      3      -3.7989      1.00000
      4      -1.9781      1.00000
      5       0.4434      1.00000
      6       1.9172      1.00000
      7       2.7960      1.00300
      8       3.5396     -0.03004
      9       4.4578     -0.00000
     10       4.6099     -0.00000
     11       5.5220     -0.00000
     12       6.0660     -0.00000
     13       6.6722     -0.00000
     14       7.1778     -0.00000
     15       8.4573     -0.00000
     16       8.8326      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1775      1.00000
      2      -5.1700      1.00000
      3      -3.7989      1.00000
      4      -1.9781      1.00000
      5       0.4434      1.00000
      6       1.9172      1.00000
      7       2.7960      1.00300
      8       3.5396     -0.03004
      9       4.4578     -0.00000
     10       4.6099     -0.00000
     11       5.5220     -0.00000
     12       6.0660     -0.00000
     13       6.6722     -0.00000
     14       7.1778     -0.00000
     15       8.5269     -0.00000
     16       9.1133      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1775      1.00000
      2      -5.1700      1.00000
      3      -3.7989      1.00000
      4      -1.9781      1.00000
      5       0.4434      1.00000
      6       1.9172      1.00000
      7       2.7960      1.00300
      8       3.5396     -0.03004
      9       4.4578     -0.00000
     10       4.6099     -0.00000
     11       5.5220     -0.00000
     12       6.0660     -0.00000
     13       6.6722     -0.00000
     14       7.1778     -0.00000
     15       8.4815     -0.00000
     16       8.9121      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1775      1.00000
      2      -5.1700      1.00000
      3      -3.7989      1.00000
      4      -1.9781      1.00000
      5       0.4434      1.00000
      6       1.9172      1.00000
      7       2.7960      1.00300
      8       3.5396     -0.03004
      9       4.4578     -0.00000
     10       4.6099     -0.00000
     11       5.5220     -0.00000
     12       6.0660     -0.00000
     13       6.6722     -0.00000
     14       7.1778     -0.00000
     15       8.4567     -0.00000
     16       8.8279      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1775      1.00000
      2      -5.1700      1.00000
      3      -3.7989      1.00000
      4      -1.9781      1.00000
      5       0.4434      1.00000
      6       1.9172      1.00000
      7       2.7960      1.00300
      8       3.5396     -0.03004
      9       4.4578     -0.00000
     10       4.6099     -0.00000
     11       5.5220     -0.00000
     12       6.0660     -0.00000
     13       6.6722     -0.00000
     14       7.1778     -0.00000
     15       8.4586     -0.00000
     16       9.0071      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1775      1.00000
      2      -5.1700      1.00000
      3      -3.7989      1.00000
      4      -1.9781      1.00000
      5       0.4434      1.00000
      6       1.9172      1.00000
      7       2.7960      1.00300
      8       3.5396     -0.03004
      9       4.4578     -0.00000
     10       4.6099     -0.00000
     11       5.5220     -0.00000
     12       6.0660     -0.00000
     13       6.6722     -0.00000
     14       7.1778     -0.00000
     15       8.7018      0.00000
     16       9.1296      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9320      1.00000
      2      -2.9248      1.00000
      3      -1.5747      1.00000
      4      -1.2004      1.00000
      5      -0.3089      1.00000
      6       0.1891      1.00000
      7       1.3234      1.00000
      8       2.8095      1.00389
      9       3.1733      0.80198
     10       4.0831     -0.00000
     11       4.8515     -0.00000
     12       5.6143     -0.00000
     13       5.9092     -0.00000
     14       6.8012     -0.00000
     15       7.9203     -0.00000
     16       8.2823     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9320      1.00000
      2      -2.9248      1.00000
      3      -1.5747      1.00000
      4      -1.2004      1.00000
      5      -0.3089      1.00000
      6       0.1891      1.00000
      7       1.3234      1.00000
      8       2.8095      1.00389
      9       3.1733      0.80199
     10       4.0831     -0.00000
     11       4.8515     -0.00000
     12       5.6143     -0.00000
     13       5.9092     -0.00000
     14       6.8012     -0.00000
     15       7.9199     -0.00000
     16       8.3396     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9320      1.00000
      2      -2.9248      1.00000
      3      -1.5747      1.00000
      4      -1.2004      1.00000
      5      -0.3089      1.00000
      6       0.1891      1.00000
      7       1.3234      1.00000
      8       2.8094      1.00389
      9       3.1733      0.80198
     10       4.0831     -0.00000
     11       4.8515     -0.00000
     12       5.6143     -0.00000
     13       5.9092     -0.00000
     14       6.8012     -0.00000
     15       7.9196     -0.00000
     16       8.2908     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9320      1.00000
      2      -2.9248      1.00000
      3      -1.5747      1.00000
      4      -1.2004      1.00000
      5      -0.3089      1.00000
      6       0.1891      1.00000
      7       1.3234      1.00000
      8       2.8095      1.00389
      9       3.1733      0.80198
     10       4.0831     -0.00000
     11       4.8515     -0.00000
     12       5.6143     -0.00000
     13       5.9092     -0.00000
     14       6.8012     -0.00000
     15       7.9211     -0.00000
     16       8.4526     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9320      1.00000
      2      -2.9248      1.00000
      3      -1.5747      1.00000
      4      -1.2004      1.00000
      5      -0.3089      1.00000
      6       0.1891      1.00000
      7       1.3234      1.00000
      8       2.8094      1.00389
      9       3.1733      0.80197
     10       4.0831     -0.00000
     11       4.8515     -0.00000
     12       5.6143     -0.00000
     13       5.9092     -0.00000
     14       6.8012     -0.00000
     15       7.9210     -0.00000
     16       8.3700     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9320      1.00000
      2      -2.9248      1.00000
      3      -1.5747      1.00000
      4      -1.2004      1.00000
      5      -0.3089      1.00000
      6       0.1891      1.00000
      7       1.3234      1.00000
      8       2.8095      1.00389
      9       3.1733      0.80198
     10       4.0831     -0.00000
     11       4.8515     -0.00000
     12       5.6143     -0.00000
     13       5.9092     -0.00000
     14       6.8012     -0.00000
     15       7.9292     -0.00000
     16       8.3643     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1796      1.00000
      2      -3.1728      1.00000
      3      -1.8105      1.00000
      4      -0.0693      1.00000
      5       1.2091      1.00000
      6       1.2228      1.00000
      7       1.7929      1.00000
      8       2.2030      1.00000
      9       2.9443      1.02621
     10       3.4613     -0.02976
     11       4.2185     -0.00000
     12       5.3039     -0.00000
     13       5.3462     -0.00000
     14       6.0074     -0.00000
     15       7.8916     -0.00000
     16       7.9544     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1796      1.00000
      2      -3.1728      1.00000
      3      -1.8105      1.00000
      4      -0.0693      1.00000
      5       1.2091      1.00000
      6       1.2228      1.00000
      7       1.7929      1.00000
      8       2.2030      1.00000
      9       2.9443      1.02621
     10       3.4613     -0.02976
     11       4.2185     -0.00000
     12       5.3039     -0.00000
     13       5.3462     -0.00000
     14       6.0074     -0.00000
     15       7.8750     -0.00000
     16       7.9188     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1796      1.00000
      2      -3.1728      1.00000
      3      -1.8105      1.00000
      4      -0.0693      1.00000
      5       1.2091      1.00000
      6       1.2228      1.00000
      7       1.7929      1.00000
      8       2.2030      1.00000
      9       2.9443      1.02621
     10       3.4613     -0.02976
     11       4.2185     -0.00000
     12       5.3039     -0.00000
     13       5.3462     -0.00000
     14       6.0074     -0.00000
     15       7.8893     -0.00000
     16       7.9366     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.7000      1.00000
      2      -1.6738      1.00000
      3      -0.7298      1.00000
      4      -0.6783      1.00000
      5       0.3936      1.00000
      6       0.7546      1.00000
      7       1.0150      1.00000
      8       1.8005      1.00000
      9       2.3240      1.00000
     10       2.5884      1.00001
     11       3.9144     -0.00001
     12       5.1975     -0.00000
     13       5.4482     -0.00000
     14       5.5998     -0.00000
     15       7.3065     -0.00000
     16       7.6774     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7000      1.00000
      2      -1.6738      1.00000
      3      -0.7298      1.00000
      4      -0.6783      1.00000
      5       0.3936      1.00000
      6       0.7546      1.00000
      7       1.0150      1.00000
      8       1.8005      1.00000
      9       2.3240      1.00000
     10       2.5884      1.00001
     11       3.9144     -0.00001
     12       5.1975     -0.00000
     13       5.4482     -0.00000
     14       5.5998     -0.00000
     15       7.3058     -0.00000
     16       7.6367     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7000      1.00000
      2      -1.6738      1.00000
      3      -0.7298      1.00000
      4      -0.6783      1.00000
      5       0.3936      1.00000
      6       0.7546      1.00000
      7       1.0150      1.00000
      8       1.8005      1.00000
      9       2.3240      1.00000
     10       2.5884      1.00001
     11       3.9144     -0.00001
     12       5.1975     -0.00000
     13       5.4482     -0.00000
     14       5.5998     -0.00000
     15       7.3054     -0.00000
     16       7.6427     -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  15.757  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.757
 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  15.757   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.757
 total augmentation occupancy for first ion, spin component:           1
116.421 -62.178   0.000  -0.164  -0.000  -0.000  -0.008   0.000
-62.178  33.208  -0.000   0.079   0.000   0.000   0.006  -0.000
  0.000  -0.000   2.106   0.000  -0.000  -0.326  -0.000   0.000
 -0.164   0.079   0.000   1.611   0.000  -0.000  -0.248  -0.000
 -0.000   0.000  -0.000   0.000   2.106   0.000  -0.000  -0.326
 -0.000   0.000  -0.326  -0.000   0.000   0.051   0.000  -0.000
 -0.008   0.006  -0.000  -0.248  -0.000   0.000   0.038   0.000
  0.000  -0.000   0.000  -0.000  -0.326  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0012
    FORHF :  cpu time    197.3581: real time    198.0705
    FORNL :  cpu time      0.2626: real time      0.2645
    FORCOR:  cpu time      1.2615: real time      1.2645
    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
 -----------------------------------------------------------------------------------------------
   -.107E-04 -.547E-05 0.183E+03   0.397E-13 0.232E-13 -.182E+03   0.139E-04 0.588E-05 -.100E+01
   0.100E-04 -.281E-05 0.933E+02   0.111E-13 0.105E-13 -.933E+02   -.196E-04 0.707E-05 -.316E-01
   0.332E-05 0.463E-05 -.932E-01   -.150E-12 -.887E-13 0.923E-01   -.246E-05 -.331E-05 0.750E-02
   -.104E-04 -.601E-05 -.934E+02   0.142E-12 0.858E-13 0.934E+02   0.104E-04 0.495E-05 0.320E-01
   -.732E-05 0.390E-05 -.182E+03   -.386E-13 -.273E-13 0.181E+03   0.114E-04 -.292E-05 0.996E+00
 -----------------------------------------------------------------------------------------------
   -.167E-04 -.681E-05 0.746E-02   0.439E-14 0.346E-14 0.000E+00   0.136E-04 0.117E-04 -.978E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000003     -0.000001      0.002678
      0.00000      0.00000      2.37331        -0.000009      0.000003     -0.001643
      1.42873      0.82488      4.66861         0.000002      0.000000      0.004933
      2.85746      1.64976      6.96622         0.000000     -0.000002      0.005106
      0.00000      0.00000      9.34314         0.000004     -0.000000     -0.011074
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003      0.000005      0.006429


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89046547 eV

  energy  without entropy=      -13.89223585  energy(sigma->0) =      -13.89105560
 
 d Force = 0.2349002E-04[ 0.134E-04, 0.335E-04]  d Energy = 0.2791584E-04-0.443E-05
 d Force =-0.3846832E+00[-0.385E+00,-0.385E+00]  d Ewald  =-0.3846822E+00-0.103E-05


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


    POTLOK:  cpu time      1.2552: real time      1.2583


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.848E-05   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   6.7190
 eigenvalue spectrum of G is  6.7190  6.7190


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


    WAVPRE:  cpu time      0.0040: real time      0.0565
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0541: real time      0.0543
    POTLOK:  cpu time      1.2577: real time      1.2608
    EDDIAG:  cpu time    249.5469: real time    250.5003
    CHARGE:  cpu time      0.1427: real time      0.1434
 writing wavefunctions
     LOOP+:  cpu time   2209.2701: real time   2217.8948


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


    POTLOK:  cpu time      0.4580: real time      0.4595
    SETDIJ:  cpu time      0.7975: real time      0.7991
    TRIAL :  cpu time    250.1822: real time    251.1316
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1438: real time      0.1445
    --------------------------------------------
      LOOP:  cpu time    251.5887: real time    252.5906

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2655783E-03  (-0.1114542E-02)
 number of electron      15.0000000 magnetization      -0.0000021
 augmentation part       -0.0010997 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.37568634
  -Hartree energ DENC   =      -709.91361095
  -exchange      EXHF   =        33.33586846
  -V(xc)+E(xc)   XCENC  =       -83.53323525
  PAW double counting   =    101698.44787415  -101597.49516066
  entropy T*S    EENTRO =         0.00171717
  eigenvalues    EBANDS =       -34.69071187
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89019174 eV

  energy without entropy =      -13.89190891  energy(sigma->0) =      -13.89076413
  exchange ACFDT corr.  =        -0.00221312  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4577: real time      0.4592
    SETDIJ:  cpu time      0.7992: real time      0.8009
    TRIAL :  cpu time    250.1414: real time    251.0736
    CORREC:  cpu time      0.0027: real time      0.0027
    CHARGE:  cpu time      0.1432: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time    251.5446: real time    252.4806

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1292349E-03  (-0.1047585E-02)
 number of electron      15.0000000 magnetization      -0.0000020
 augmentation part       -0.0010978 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.37568634
  -Hartree energ DENC   =      -709.96713001
  -exchange      EXHF   =        33.33611352
  -V(xc)+E(xc)   XCENC  =       -83.53313506
  PAW double counting   =    101700.55646237  -101599.60372374
  entropy T*S    EENTRO =         0.00171888
  eigenvalues    EBANDS =       -34.63743736
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89006250 eV

  energy without entropy =      -13.89178138  energy(sigma->0) =      -13.89063546
  exchange ACFDT corr.  =        -0.00221254  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4587: real time      0.4601
    SETDIJ:  cpu time      0.7976: real time      0.7992
    TRIAL :  cpu time    250.4026: real time    251.3422
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1441: real time      0.1447
    --------------------------------------------
      LOOP:  cpu time    251.8057: real time    252.7489

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3554902E-03  (-0.2388975E-04)
 number of electron      15.0000000 magnetization      -0.0000018
 augmentation part       -0.0010958 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.37568634
  -Hartree energ DENC   =      -710.00127632
  -exchange      EXHF   =        33.33630156
  -V(xc)+E(xc)   XCENC  =       -83.53305167
  PAW double counting   =    101703.33159046  -101602.37886925
  entropy T*S    EENTRO =         0.00171594
  eigenvalues    EBANDS =       -34.60390225
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89041799 eV

  energy without entropy =      -13.89213394  energy(sigma->0) =      -13.89098998
  exchange ACFDT corr.  =        -0.00221228  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4581: real time      0.4596
    SETDIJ:  cpu time      0.7975: real time      0.7991
    TRIAL :  cpu time    248.9770: real time    249.9189
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1430: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time    250.3782: real time    251.3239

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2018656E-04  (-0.1396419E-03)
 number of electron      15.0000000 magnetization      -0.0000018
 augmentation part       -0.0010935 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.37568634
  -Hartree energ DENC   =      -709.99865119
  -exchange      EXHF   =        33.33632570
  -V(xc)+E(xc)   XCENC  =       -83.53303121
  PAW double counting   =    101706.03658070  -101605.08385887
  entropy T*S    EENTRO =         0.00171281
  eigenvalues    EBANDS =       -34.60658984
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89043818 eV

  energy without entropy =      -13.89215099  energy(sigma->0) =      -13.89100912
  exchange ACFDT corr.  =        -0.00221311  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      0.7988: real time      0.8005
    TRIAL :  cpu time    249.2216: real time    250.1615
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1439: real time      0.1446
    --------------------------------------------
      LOOP:  cpu time    250.6245: real time    251.5683

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2334450E-04  (-0.1521769E-03)
 number of electron      15.0000000 magnetization      -0.0000017
 augmentation part       -0.0010909 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.37568634
  -Hartree energ DENC   =      -709.98710798
  -exchange      EXHF   =        33.33626625
  -V(xc)+E(xc)   XCENC  =       -83.53304528
  PAW double counting   =    101708.97087356  -101608.01810862
  entropy T*S    EENTRO =         0.00171246
  eigenvalues    EBANDS =       -34.61807616
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89041484 eV

  energy without entropy =      -13.89212730  energy(sigma->0) =      -13.89098566
  exchange ACFDT corr.  =        -0.00221429  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4580: real time      0.4594
    SETDIJ:  cpu time      0.8002: real time      0.8018
    TRIAL :  cpu time    250.0840: real time    251.0277
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1423: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time    251.4871: real time    252.4345

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4874366E-04  (-0.6664996E-05)
 number of electron      15.0000000 magnetization      -0.0000016
 augmentation part       -0.0010885 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.37568634
  -Hartree energ DENC   =      -709.98533013
  -exchange      EXHF   =        33.33620943
  -V(xc)+E(xc)   XCENC  =       -83.53306261
  PAW double counting   =    101712.19593924  -101611.24317627
  entropy T*S    EENTRO =         0.00171256
  eigenvalues    EBANDS =       -34.61982630
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89046358 eV

  energy without entropy =      -13.89217614  energy(sigma->0) =      -13.89103443
  exchange ACFDT corr.  =        -0.00221511  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4582: real time      0.4597
    SETDIJ:  cpu time      0.7972: real time      0.7988
    TRIAL :  cpu time    249.4647: real time    250.4099
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1444: real time      0.1451
    --------------------------------------------
      LOOP:  cpu time    250.8672: real time    251.8162

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5366773E-05  (-0.1667243E-04)
 number of electron      15.0000000 magnetization      -0.0000015
 augmentation part       -0.0010867 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.37568634
  -Hartree energ DENC   =      -709.98632752
  -exchange      EXHF   =        33.33616255
  -V(xc)+E(xc)   XCENC  =       -83.53307770
  PAW double counting   =    101715.29853830  -101614.34578958
  entropy T*S    EENTRO =         0.00171197
  eigenvalues    EBANDS =       -34.61875814
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89046895 eV

  energy without entropy =      -13.89218092  energy(sigma->0) =      -13.89103961
  exchange ACFDT corr.  =        -0.00221575  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      0.8019: real time      0.8035
    TRIAL :  cpu time    249.8730: real time    250.8078
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1439: real time      0.1446
    --------------------------------------------
      LOOP:  cpu time    251.2792: real time    252.2178

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3964045E-05  (-0.2182174E-04)
 number of electron      15.0000000 magnetization      -0.0000015
 augmentation part       -0.0010854 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.37568634
  -Hartree energ DENC   =      -709.98351324
  -exchange      EXHF   =        33.33612880
  -V(xc)+E(xc)   XCENC  =       -83.53308951
  PAW double counting   =    101717.83176675  -101616.87902712
  entropy T*S    EENTRO =         0.00171129
  eigenvalues    EBANDS =       -34.62151323
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89046498 eV

  energy without entropy =      -13.89217627  energy(sigma->0) =      -13.89103541
  exchange ACFDT corr.  =        -0.00221628  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4579: real time      0.4593
    SETDIJ:  cpu time      0.7986: real time      0.8002
    TRIAL :  cpu time    249.7897: real time    250.7315
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    249.5144: real time    250.4524
    CHARGE:  cpu time      0.1431: real time      0.1438
    --------------------------------------------
      LOOP:  cpu time    500.7065: real time    502.5900

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6652824E-05  (-0.1470701E-05)
 number of electron      15.0000000 magnetization      -0.0000014
 augmentation part       -0.0010843 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.37568634
  -Hartree energ DENC   =      -709.97985827
  -exchange      EXHF   =        33.33612247
  -V(xc)+E(xc)   XCENC  =       -83.53309477
  PAW double counting   =    101719.82562830  -101618.87287974
  entropy T*S    EENTRO =         0.00171078
  eigenvalues    EBANDS =       -34.62516561
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89047164 eV

  energy without entropy =      -13.89218242  energy(sigma->0) =      -13.89104190
  exchange ACFDT corr.  =        -0.00221662  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9639


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8055       2 -69.6926       3 -69.7481       4 -69.7057       5 -69.8233
 
 
 
 E-fermi :   3.2516     XC(G=0):  -5.1121     alpha+bet : -8.9779

 Fermi energy:         3.2515819622

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8930      1.00000
      2      -9.9039      1.00000
      3      -8.5511      1.00000
      4      -6.7227      1.00000
      5      -4.2419      1.00000
      6      -1.5052      1.00000
      7       1.7784      1.00000
      8       4.6618     -0.00000
      9       5.3562     -0.00000
     10       7.9085     -0.00000
     11       8.0038     -0.00000
     12      11.8855      0.00000
     13      12.2061      0.00000
     14      16.0490      0.00000
     15      16.1430      0.00000
     16      16.2416      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6454      1.00000
      2      -9.6555      1.00000
      3      -8.3015      1.00000
      4      -6.4714      1.00000
      5      -3.9853      1.00000
      6      -1.2545      1.00000
      7       2.0326      1.00000
      8       4.8801     -0.00000
      9       5.5638     -0.00000
     10       8.1079     -0.00000
     11       8.1995     -0.00000
     12      12.0235      0.00000
     13      12.3016      0.00000
     14      12.8245      0.00000
     15      13.6319      0.00000
     16      14.1695      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6454      1.00000
      2      -9.6555      1.00000
      3      -8.3015      1.00000
      4      -6.4714      1.00000
      5      -3.9853      1.00000
      6      -1.2545      1.00000
      7       2.0326      1.00000
      8       4.8801     -0.00000
      9       5.5638     -0.00000
     10       8.1079     -0.00000
     11       8.1995     -0.00000
     12      12.0235      0.00000
     13      12.3016      0.00000
     14      12.8245      0.00000
     15      13.6319      0.00000
     16      14.2040      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6454      1.00000
      2      -9.6555      1.00000
      3      -8.3015      1.00000
      4      -6.4714      1.00000
      5      -3.9853      1.00000
      6      -1.2545      1.00000
      7       2.0326      1.00000
      8       4.8801     -0.00000
      9       5.5638     -0.00000
     10       8.1079     -0.00000
     11       8.1995     -0.00000
     12      12.0235      0.00000
     13      12.3016      0.00000
     14      12.8245      0.00000
     15      13.6321      0.00000
     16      14.4471      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9023      1.00000
      2      -8.9102      1.00000
      3      -7.5524      1.00000
      4      -5.7179      1.00000
      5      -3.2182      1.00000
      6      -0.5059      1.00000
      7       2.7674      1.00164
      8       5.5058     -0.00000
      9       6.1776     -0.00000
     10       8.3824     -0.00000
     11       8.7444      0.00000
     12       9.2797      0.00000
     13       9.7560      0.00000
     14      10.8302      0.00000
     15      12.2744      0.00000
     16      12.6283      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9023      1.00000
      2      -8.9102      1.00000
      3      -7.5524      1.00000
      4      -5.7179      1.00000
      5      -3.2182      1.00000
      6      -0.5059      1.00000
      7       2.7674      1.00164
      8       5.5058     -0.00000
      9       6.1776     -0.00000
     10       8.3824     -0.00000
     11       8.7444      0.00000
     12       9.2797      0.00000
     13       9.7560      0.00000
     14      10.8302      0.00000
     15      12.4785      0.00000
     16      12.6308      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9023      1.00000
      2      -8.9102      1.00000
      3      -7.5524      1.00000
      4      -5.7179      1.00000
      5      -3.2182      1.00000
      6      -0.5059      1.00000
      7       2.7674      1.00164
      8       5.5058     -0.00000
      9       6.1776     -0.00000
     10       8.3824     -0.00000
     11       8.7444      0.00000
     12       9.2797      0.00000
     13       9.7560      0.00000
     14      10.8302      0.00000
     15      12.2720      0.00000
     16      12.6257      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6630      1.00000
      2      -7.6666      1.00000
      3      -6.3026      1.00000
      4      -4.4637      1.00000
      5      -1.9525      1.00000
      6       0.7162      1.00000
      7       3.7650     -0.00085
      8       5.0198     -0.00000
      9       6.0044     -0.00000
     10       6.7063     -0.00000
     11       7.1859     -0.00000
     12       7.3426     -0.00000
     13       8.7918      0.00000
     14       9.7203      0.00000
     15       9.9653      0.00000
     16      11.2524      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6630      1.00000
      2      -7.6666      1.00000
      3      -6.3026      1.00000
      4      -4.4637      1.00000
      5      -1.9525      1.00000
      6       0.7162      1.00000
      7       3.7651     -0.00085
      8       5.0198     -0.00000
      9       6.0044     -0.00000
     10       6.7063     -0.00000
     11       7.1859     -0.00000
     12       7.3426     -0.00000
     13       8.7918      0.00000
     14       9.7202      0.00000
     15       9.9652      0.00000
     16      10.8769      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6630      1.00000
      2      -7.6666      1.00000
      3      -6.3026      1.00000
      4      -4.4637      1.00000
      5      -1.9525      1.00000
      6       0.7162      1.00000
      7       3.7651     -0.00085
      8       5.0198     -0.00000
      9       6.0044     -0.00000
     10       6.7063     -0.00000
     11       7.1859     -0.00000
     12       7.3426     -0.00000
     13       8.7918      0.00000
     14       9.7202      0.00000
     15       9.9652      0.00000
     16      10.8771      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9247      1.00000
      2      -5.9216      1.00000
      3      -4.5511      1.00000
      4      -2.7181      1.00000
      5      -0.2712      1.00000
      6       1.1902      1.00000
      7       2.1186      1.00000
      8       2.8818      1.01266
      9       3.7964     -0.00040
     10       5.4581     -0.00000
     11       5.7273     -0.00000
     12       7.7298     -0.00000
     13       8.1947     -0.00000
     14       8.6820     -0.00000
     15       9.9693      0.00000
     16      11.0162      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9247      1.00000
      2      -5.9216      1.00000
      3      -4.5511      1.00000
      4      -2.7181      1.00000
      5      -0.2712      1.00000
      6       1.1902      1.00000
      7       2.1186      1.00000
      8       2.8818      1.01266
      9       3.7964     -0.00040
     10       5.4581     -0.00000
     11       5.7273     -0.00000
     12       7.7298     -0.00000
     13       8.1947     -0.00000
     14       8.6820     -0.00000
     15       9.9680      0.00000
     16      10.9524      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9247      1.00000
      2      -5.9216      1.00000
      3      -4.5511      1.00000
      4      -2.7181      1.00000
      5      -0.2712      1.00000
      6       1.1902      1.00000
      7       2.1186      1.00000
      8       2.8818      1.01266
      9       3.7964     -0.00040
     10       5.4581     -0.00000
     11       5.7273     -0.00000
     12       7.7298     -0.00000
     13       8.1947     -0.00000
     14       8.6820     -0.00000
     15       9.9667      0.00000
     16      10.9048      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6836      1.00000
      2      -3.6755      1.00000
      3      -2.3187      1.00000
      4      -1.9520      1.00000
      5      -1.0431      1.00000
      6      -0.5291      1.00000
      7       0.5958      1.00000
      8       2.1828      1.00000
      9       2.5841      1.00001
     10       4.6678     -0.00000
     11       4.8766     -0.00000
     12       7.1620     -0.00000
     13       7.6567     -0.00000
     14       9.7891      0.00000
     15       9.9914      0.00000
     16      10.5010      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6836      1.00000
      2      -3.6755      1.00000
      3      -2.3187      1.00000
      4      -1.9520      1.00000
      5      -1.0431      1.00000
      6      -0.5291      1.00000
      7       0.5958      1.00000
      8       2.1828      1.00000
      9       2.5841      1.00001
     10       4.6678     -0.00000
     11       4.8766     -0.00000
     12       7.1620     -0.00000
     13       7.6567     -0.00000
     14       9.7884      0.00000
     15       9.9920      0.00000
     16      10.5070      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6836      1.00000
      2      -3.6755      1.00000
      3      -2.3187      1.00000
      4      -1.9520      1.00000
      5      -1.0431      1.00000
      6      -0.5291      1.00000
      7       0.5958      1.00000
      8       2.1828      1.00000
      9       2.5841      1.00001
     10       4.6678     -0.00000
     11       4.8766     -0.00000
     12       7.1620     -0.00000
     13       7.6567     -0.00000
     14       9.7887      0.00000
     15       9.9875      0.00000
     16      10.5066      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1500      1.00000
      2      -9.1587      1.00000
      3      -7.8022      1.00000
      4      -5.9691      1.00000
      5      -3.4734      1.00000
      6      -0.7546      1.00000
      7       2.5280      1.00000
      8       5.3058     -0.00000
      9       5.9758     -0.00000
     10       8.4870     -0.00000
     11       8.5532     -0.00000
     12      10.9685      0.00000
     13      11.0141      0.00000
     14      11.5593      0.00000
     15      11.7330      0.00000
     16      12.6191      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1500      1.00000
      2      -9.1587      1.00000
      3      -7.8022      1.00000
      4      -5.9691      1.00000
      5      -3.4734      1.00000
      6      -0.7546      1.00000
      7       2.5280      1.00000
      8       5.3058     -0.00000
      9       5.9758     -0.00000
     10       8.4870     -0.00000
     11       8.5532     -0.00000
     12      10.9685      0.00000
     13      11.0143      0.00000
     14      11.5602      0.00000
     15      11.7376      0.00000
     16      12.5929      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1500      1.00000
      2      -9.1587      1.00000
      3      -7.8022      1.00000
      4      -5.9691      1.00000
      5      -3.4734      1.00000
      6      -0.7546      1.00000
      7       2.5280      1.00000
      8       5.3058     -0.00000
      9       5.9758     -0.00000
     10       8.4870     -0.00000
     11       8.5532     -0.00000
     12      10.9685      0.00000
     13      11.0143      0.00000
     14      11.5609      0.00000
     15      11.7397      0.00000
     16      12.6006      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1588      1.00000
      2      -8.1643      1.00000
      3      -6.8028      1.00000
      4      -4.9652      1.00000
      5      -2.4564      1.00000
      6       0.2347      1.00000
      7       3.4524     -0.02564
      8       5.9978     -0.00000
      9       6.7208     -0.00000
     10       7.2814     -0.00000
     11       7.9533     -0.00000
     12       8.9588      0.00000
     13       9.1827      0.00000
     14       9.5906      0.00000
     15       9.8110      0.00000
     16      10.2790      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1588      1.00000
      2      -8.1643      1.00000
      3      -6.8028      1.00000
      4      -4.9652      1.00000
      5      -2.4564      1.00000
      6       0.2347      1.00000
      7       3.4524     -0.02564
      8       5.9978     -0.00000
      9       6.7208     -0.00000
     10       7.2814     -0.00000
     11       7.9533     -0.00000
     12       8.9588      0.00000
     13       9.1827      0.00000
     14       9.5909      0.00000
     15       9.8110      0.00000
     16      10.2803      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1588      1.00000
      2      -8.1643      1.00000
      3      -6.8028      1.00000
      4      -4.9652      1.00000
      5      -2.4564      1.00000
      6       0.2347      1.00000
      7       3.4524     -0.02564
      8       5.9978     -0.00000
      9       6.7208     -0.00000
     10       7.2814     -0.00000
     11       7.9533     -0.00000
     12       8.9588      0.00000
     13       9.1827      0.00000
     14       9.5907      0.00000
     15       9.8113      0.00000
     16      10.2815      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1588      1.00000
      2      -8.1643      1.00000
      3      -6.8028      1.00000
      4      -4.9652      1.00000
      5      -2.4564      1.00000
      6       0.2347      1.00000
      7       3.4524     -0.02564
      8       5.9978     -0.00000
      9       6.7208     -0.00000
     10       7.2814     -0.00000
     11       7.9533     -0.00000
     12       8.9588      0.00000
     13       9.1827      0.00000
     14       9.5907      0.00000
     15       9.8111      0.00000
     16      10.2789      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1588      1.00000
      2      -8.1643      1.00000
      3      -6.8028      1.00000
      4      -4.9652      1.00000
      5      -2.4564      1.00000
      6       0.2347      1.00000
      7       3.4524     -0.02564
      8       5.9978     -0.00000
      9       6.7208     -0.00000
     10       7.2814     -0.00000
     11       7.9533     -0.00000
     12       8.9588      0.00000
     13       9.1827      0.00000
     14       9.5908      0.00000
     15       9.8110      0.00000
     16      10.2844      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1588      1.00000
      2      -8.1643      1.00000
      3      -6.8028      1.00000
      4      -4.9652      1.00000
      5      -2.4564      1.00000
      6       0.2347      1.00000
      7       3.4524     -0.02564
      8       5.9978     -0.00000
      9       6.7208     -0.00000
     10       7.2814     -0.00000
     11       7.9533     -0.00000
     12       8.9588      0.00000
     13       9.1827      0.00000
     14       9.5906      0.00000
     15       9.8111      0.00000
     16      10.2792      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6700      1.00000
      2      -6.6701      1.00000
      3      -5.3018      1.00000
      4      -3.4636      1.00000
      5      -0.9613      1.00000
      6       1.6231      1.00000
      7       3.1765      0.79367
      8       4.2552     -0.00000
      9       5.1557     -0.00000
     10       5.6274     -0.00000
     11       7.1489     -0.00000
     12       7.4983     -0.00000
     13       8.0381     -0.00000
     14       8.4905     -0.00000
     15       9.0550      0.00000
     16       9.6589      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6700      1.00000
      2      -6.6701      1.00000
      3      -5.3018      1.00000
      4      -3.4636      1.00000
      5      -0.9613      1.00000
      6       1.6231      1.00000
      7       3.1765      0.79366
      8       4.2552     -0.00000
      9       5.1557     -0.00000
     10       5.6274     -0.00000
     11       7.1489     -0.00000
     12       7.4982     -0.00000
     13       8.0381     -0.00000
     14       8.4905     -0.00000
     15       9.0550      0.00000
     16       9.6585      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6700      1.00000
      2      -6.6701      1.00000
      3      -5.3018      1.00000
      4      -3.4636      1.00000
      5      -0.9613      1.00000
      6       1.6231      1.00000
      7       3.1765      0.79366
      8       4.2552     -0.00000
      9       5.1557     -0.00000
     10       5.6274     -0.00000
     11       7.1489     -0.00000
     12       7.4983     -0.00000
     13       8.0381     -0.00000
     14       8.4905     -0.00000
     15       9.0551      0.00000
     16       9.6586      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6700      1.00000
      2      -6.6701      1.00000
      3      -5.3018      1.00000
      4      -3.4636      1.00000
      5      -0.9613      1.00000
      6       1.6231      1.00000
      7       3.1765      0.79366
      8       4.2552     -0.00000
      9       5.1557     -0.00000
     10       5.6274     -0.00000
     11       7.1489     -0.00000
     12       7.4983     -0.00000
     13       8.0381     -0.00000
     14       8.4905     -0.00000
     15       9.0550      0.00000
     16       9.6586      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6700      1.00000
      2      -6.6701      1.00000
      3      -5.3018      1.00000
      4      -3.4636      1.00000
      5      -0.9613      1.00000
      6       1.6231      1.00000
      7       3.1765      0.79366
      8       4.2552     -0.00000
      9       5.1557     -0.00000
     10       5.6274     -0.00000
     11       7.1489     -0.00000
     12       7.4983     -0.00000
     13       8.0381     -0.00000
     14       8.4905     -0.00000
     15       9.0550      0.00000
     16       9.6607      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6700      1.00000
      2      -6.6701      1.00000
      3      -5.3018      1.00000
      4      -3.4636      1.00000
      5      -0.9613      1.00000
      6       1.6231      1.00000
      7       3.1765      0.79366
      8       4.2552     -0.00000
      9       5.1557     -0.00000
     10       5.6274     -0.00000
     11       7.1489     -0.00000
     12       7.4983     -0.00000
     13       8.0381     -0.00000
     14       8.4905     -0.00000
     15       9.0550      0.00000
     16       9.6618      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6794      1.00000
      2      -4.6731      1.00000
      3      -3.3029      1.00000
      4      -1.5011      1.00000
      5      -0.2606      1.00000
      6       0.4999      1.00000
      7       1.3505      1.00000
      8       2.4359      1.00000
      9       3.7921     -0.00045
     10       4.0833     -0.00000
     11       6.2560     -0.00000
     12       6.7279     -0.00000
     13       7.7151     -0.00000
     14       8.4721     -0.00000
     15       8.9783      0.00000
     16       9.6606      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6794      1.00000
      2      -4.6731      1.00000
      3      -3.3029      1.00000
      4      -1.5011      1.00000
      5      -0.2606      1.00000
      6       0.4999      1.00000
      7       1.3505      1.00000
      8       2.4359      1.00000
      9       3.7921     -0.00045
     10       4.0833     -0.00000
     11       6.2560     -0.00000
     12       6.7279     -0.00000
     13       7.7151     -0.00000
     14       8.4658     -0.00000
     15       9.0912      0.00000
     16       9.7147      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6794      1.00000
      2      -4.6731      1.00000
      3      -3.3029      1.00000
      4      -1.5011      1.00000
      5      -0.2606      1.00000
      6       0.4999      1.00000
      7       1.3505      1.00000
      8       2.4359      1.00000
      9       3.7921     -0.00045
     10       4.0833     -0.00000
     11       6.2560     -0.00000
     12       6.7279     -0.00000
     13       7.7151     -0.00000
     14       8.4656     -0.00000
     15       8.9618      0.00000
     16       9.3960      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6794      1.00000
      2      -4.6731      1.00000
      3      -3.3029      1.00000
      4      -1.5011      1.00000
      5      -0.2606      1.00000
      6       0.4999      1.00000
      7       1.3505      1.00000
      8       2.4359      1.00000
      9       3.7921     -0.00045
     10       4.0833     -0.00000
     11       6.2560     -0.00000
     12       6.7279     -0.00000
     13       7.7151     -0.00000
     14       8.4670     -0.00000
     15       8.9618      0.00000
     16       9.5674      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6794      1.00000
      2      -4.6731      1.00000
      3      -3.3029      1.00000
      4      -1.5011      1.00000
      5      -0.2606      1.00000
      6       0.4999      1.00000
      7       1.3505      1.00000
      8       2.4359      1.00000
      9       3.7921     -0.00045
     10       4.0833     -0.00000
     11       6.2560     -0.00000
     12       6.7279     -0.00000
     13       7.7151     -0.00000
     14       8.4664     -0.00000
     15       8.9712      0.00000
     16       9.4620      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6794      1.00000
      2      -4.6731      1.00000
      3      -3.3029      1.00000
      4      -1.5011      1.00000
      5      -0.2606      1.00000
      6       0.4999      1.00000
      7       1.3505      1.00000
      8       2.4359      1.00000
      9       3.7921     -0.00045
     10       4.0833     -0.00000
     11       6.2560     -0.00000
     12       6.7279     -0.00000
     13       7.7151     -0.00000
     14       8.4656     -0.00000
     15       8.9618      0.00000
     16       9.3887      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1996      1.00000
      2      -3.1765      1.00000
      3      -2.1924      1.00000
      4      -2.1845      1.00000
      5      -1.0595      1.00000
      6      -0.6703      1.00000
      7       0.8127      1.00000
      8       1.5730      1.00000
      9       3.5941     -0.01798
     10       3.7490     -0.00122
     11       5.8266     -0.00000
     12       6.2207     -0.00000
     13       7.3733     -0.00000
     14       8.2019     -0.00000
     15       9.0444      0.00000
     16       9.3218      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1996      1.00000
      2      -3.1765      1.00000
      3      -2.1924      1.00000
      4      -2.1845      1.00000
      5      -1.0595      1.00000
      6      -0.6703      1.00000
      7       0.8127      1.00000
      8       1.5730      1.00000
      9       3.5941     -0.01798
     10       3.7490     -0.00122
     11       5.8266     -0.00000
     12       6.2207     -0.00000
     13       7.3733     -0.00000
     14       8.2019     -0.00000
     15       9.0435      0.00000
     16       9.3089      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1996      1.00000
      2      -3.1765      1.00000
      3      -2.1924      1.00000
      4      -2.1845      1.00000
      5      -1.0595      1.00000
      6      -0.6703      1.00000
      7       0.8127      1.00000
      8       1.5730      1.00000
      9       3.5941     -0.01798
     10       3.7490     -0.00122
     11       5.8266     -0.00000
     12       6.2207     -0.00000
     13       7.3733     -0.00000
     14       8.2019     -0.00000
     15       9.0436      0.00000
     16       9.3135      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9181      1.00000
      2      -6.9195      1.00000
      3      -5.5521      1.00000
      4      -3.7135      1.00000
      5      -1.2045      1.00000
      6       1.4335      1.00000
      7       4.3371     -0.00000
      8       5.4596     -0.00000
      9       5.8652     -0.00000
     10       6.5205     -0.00000
     11       6.8390     -0.00000
     12       7.3030     -0.00000
     13       7.7883     -0.00000
     14       7.8901     -0.00000
     15       8.0349     -0.00000
     16       9.4257      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9181      1.00000
      2      -6.9195      1.00000
      3      -5.5521      1.00000
      4      -3.7135      1.00000
      5      -1.2045      1.00000
      6       1.4335      1.00000
      7       4.3371     -0.00000
      8       5.4596     -0.00000
      9       5.8652     -0.00000
     10       6.5205     -0.00000
     11       6.8390     -0.00000
     12       7.3030     -0.00000
     13       7.7883     -0.00000
     14       7.8901     -0.00000
     15       8.0349     -0.00000
     16       9.5248      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9181      1.00000
      2      -6.9195      1.00000
      3      -5.5521      1.00000
      4      -3.7135      1.00000
      5      -1.2045      1.00000
      6       1.4335      1.00000
      7       4.3371     -0.00000
      8       5.4596     -0.00000
      9       5.8652     -0.00000
     10       6.5205     -0.00000
     11       6.8390     -0.00000
     12       7.3030     -0.00000
     13       7.7883     -0.00000
     14       7.8901     -0.00000
     15       8.0350     -0.00000
     16       9.4371      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1765      1.00000
      2      -5.1728      1.00000
      3      -3.8006      1.00000
      4      -1.9769      1.00000
      5       0.4431      1.00000
      6       1.9179      1.00000
      7       2.7948      1.00289
      8       3.5383     -0.03044
      9       4.4565     -0.00000
     10       4.6104     -0.00000
     11       5.5202     -0.00000
     12       6.0662     -0.00000
     13       6.6710     -0.00000
     14       7.1770     -0.00000
     15       8.4736     -0.00000
     16       8.8463      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1765      1.00000
      2      -5.1728      1.00000
      3      -3.8006      1.00000
      4      -1.9769      1.00000
      5       0.4431      1.00000
      6       1.9179      1.00000
      7       2.7948      1.00289
      8       3.5383     -0.03044
      9       4.4565     -0.00000
     10       4.6104     -0.00000
     11       5.5202     -0.00000
     12       6.0662     -0.00000
     13       6.6710     -0.00000
     14       7.1770     -0.00000
     15       8.4635     -0.00000
     16       8.8420      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1765      1.00000
      2      -5.1728      1.00000
      3      -3.8006      1.00000
      4      -1.9769      1.00000
      5       0.4431      1.00000
      6       1.9179      1.00000
      7       2.7948      1.00289
      8       3.5383     -0.03044
      9       4.4565     -0.00000
     10       4.6104     -0.00000
     11       5.5202     -0.00000
     12       6.0662     -0.00000
     13       6.6710     -0.00000
     14       7.1770     -0.00000
     15       8.4573     -0.00000
     16       8.8207      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1765      1.00000
      2      -5.1728      1.00000
      3      -3.8006      1.00000
      4      -1.9769      1.00000
      5       0.4431      1.00000
      6       1.9179      1.00000
      7       2.7948      1.00289
      8       3.5383     -0.03044
      9       4.4565     -0.00000
     10       4.6104     -0.00000
     11       5.5202     -0.00000
     12       6.0662     -0.00000
     13       6.6710     -0.00000
     14       7.1770     -0.00000
     15       8.4657     -0.00000
     16       8.8378      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1765      1.00000
      2      -5.1728      1.00000
      3      -3.8006      1.00000
      4      -1.9769      1.00000
      5       0.4431      1.00000
      6       1.9179      1.00000
      7       2.7948      1.00289
      8       3.5383     -0.03044
      9       4.4565     -0.00000
     10       4.6104     -0.00000
     11       5.5202     -0.00000
     12       6.0662     -0.00000
     13       6.6710     -0.00000
     14       7.1770     -0.00000
     15       8.4591     -0.00000
     16       8.8605      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1765      1.00000
      2      -5.1728      1.00000
      3      -3.8006      1.00000
      4      -1.9769      1.00000
      5       0.4431      1.00000
      6       1.9179      1.00000
      7       2.7948      1.00289
      8       3.5383     -0.03044
      9       4.4565     -0.00000
     10       4.6104     -0.00000
     11       5.5202     -0.00000
     12       6.0662     -0.00000
     13       6.6710     -0.00000
     14       7.1770     -0.00000
     15       8.5670     -0.00000
     16       9.0981      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9310      1.00000
      2      -2.9275      1.00000
      3      -1.5764      1.00000
      4      -1.1994      1.00000
      5      -0.3110      1.00000
      6       0.1890      1.00000
      7       1.3224      1.00000
      8       2.8096      1.00384
      9       3.1738      0.80244
     10       4.0840     -0.00000
     11       4.8497     -0.00000
     12       5.6143     -0.00000
     13       5.9079     -0.00000
     14       6.8000     -0.00000
     15       7.9229     -0.00000
     16       8.2918     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9310      1.00000
      2      -2.9275      1.00000
      3      -1.5764      1.00000
      4      -1.1994      1.00000
      5      -0.3110      1.00000
      6       0.1890      1.00000
      7       1.3224      1.00000
      8       2.8096      1.00384
      9       3.1738      0.80245
     10       4.0840     -0.00000
     11       4.8497     -0.00000
     12       5.6143     -0.00000
     13       5.9079     -0.00000
     14       6.7999     -0.00000
     15       7.9214     -0.00000
     16       8.3629     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9310      1.00000
      2      -2.9275      1.00000
      3      -1.5764      1.00000
      4      -1.1994      1.00000
      5      -0.3110      1.00000
      6       0.1890      1.00000
      7       1.3224      1.00000
      8       2.8096      1.00384
      9       3.1738      0.80244
     10       4.0840     -0.00000
     11       4.8497     -0.00000
     12       5.6143     -0.00000
     13       5.9079     -0.00000
     14       6.8000     -0.00000
     15       7.9203     -0.00000
     16       8.4059     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9310      1.00000
      2      -2.9275      1.00000
      3      -1.5764      1.00000
      4      -1.1994      1.00000
      5      -0.3110      1.00000
      6       0.1890      1.00000
      7       1.3224      1.00000
      8       2.8096      1.00384
      9       3.1738      0.80244
     10       4.0840     -0.00000
     11       4.8497     -0.00000
     12       5.6143     -0.00000
     13       5.9079     -0.00000
     14       6.7999     -0.00000
     15       7.9210     -0.00000
     16       8.3226     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9310      1.00000
      2      -2.9275      1.00000
      3      -1.5764      1.00000
      4      -1.1994      1.00000
      5      -0.3110      1.00000
      6       0.1890      1.00000
      7       1.3224      1.00000
      8       2.8096      1.00384
      9       3.1738      0.80244
     10       4.0840     -0.00000
     11       4.8497     -0.00000
     12       5.6143     -0.00000
     13       5.9079     -0.00000
     14       6.7999     -0.00000
     15       7.9256     -0.00000
     16       8.2727     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9310      1.00000
      2      -2.9275      1.00000
      3      -1.5764      1.00000
      4      -1.1994      1.00000
      5      -0.3110      1.00000
      6       0.1890      1.00000
      7       1.3224      1.00000
      8       2.8096      1.00384
      9       3.1738      0.80245
     10       4.0840     -0.00000
     11       4.8497     -0.00000
     12       5.6143     -0.00000
     13       5.9079     -0.00000
     14       6.8000     -0.00000
     15       7.9219     -0.00000
     16       8.4296     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1786      1.00000
      2      -3.1755      1.00000
      3      -1.8123      1.00000
      4      -0.0682      1.00000
      5       1.2104      1.00000
      6       1.2238      1.00000
      7       1.7904      1.00000
      8       2.2010      1.00000
      9       2.9426      1.02565
     10       3.4594     -0.02882
     11       4.2175     -0.00000
     12       5.3040     -0.00000
     13       5.3472     -0.00000
     14       6.0087     -0.00000
     15       7.8797     -0.00000
     16       8.0195     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1786      1.00000
      2      -3.1755      1.00000
      3      -1.8123      1.00000
      4      -0.0682      1.00000
      5       1.2104      1.00000
      6       1.2238      1.00000
      7       1.7904      1.00000
      8       2.2010      1.00000
      9       2.9426      1.02565
     10       3.4594     -0.02882
     11       4.2175     -0.00000
     12       5.3040     -0.00000
     13       5.3472     -0.00000
     14       6.0087     -0.00000
     15       7.8853     -0.00000
     16       7.9176     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1786      1.00000
      2      -3.1755      1.00000
      3      -1.8123      1.00000
      4      -0.0682      1.00000
      5       1.2104      1.00000
      6       1.2238      1.00000
      7       1.7904      1.00000
      8       2.2010      1.00000
      9       2.9426      1.02565
     10       3.4594     -0.02882
     11       4.2175     -0.00000
     12       5.3040     -0.00000
     13       5.3472     -0.00000
     14       6.0087     -0.00000
     15       7.8911     -0.00000
     16       7.9273     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6990      1.00000
      2      -1.6727      1.00000
      3      -0.7319      1.00000
      4      -0.6817      1.00000
      5       0.3916      1.00000
      6       0.7533      1.00000
      7       1.0158      1.00000
      8       1.7988      1.00000
      9       2.3240      1.00000
     10       2.5884      1.00001
     11       3.9141     -0.00001
     12       5.1980     -0.00000
     13       5.4473     -0.00000
     14       5.6006     -0.00000
     15       7.3044     -0.00000
     16       7.6354     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6990      1.00000
      2      -1.6727      1.00000
      3      -0.7319      1.00000
      4      -0.6817      1.00000
      5       0.3916      1.00000
      6       0.7533      1.00000
      7       1.0158      1.00000
      8       1.7988      1.00000
      9       2.3240      1.00000
     10       2.5884      1.00001
     11       3.9141     -0.00001
     12       5.1980     -0.00000
     13       5.4473     -0.00000
     14       5.6007     -0.00000
     15       7.3066     -0.00000
     16       7.6904     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6990      1.00000
      2      -1.6727      1.00000
      3      -0.7319      1.00000
      4      -0.6817      1.00000
      5       0.3916      1.00000
      6       0.7533      1.00000
      7       1.0158      1.00000
      8       1.7988      1.00000
      9       2.3240      1.00000
     10       2.5884      1.00001
     11       3.9141     -0.00001
     12       5.1980     -0.00000
     13       5.4473     -0.00000
     14       5.6007     -0.00000
     15       7.3045     -0.00000
     16       7.6655     -0.00000
 Fermi energy:         3.2515819622

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8930      1.00000
      2      -9.9039      1.00000
      3      -8.5511      1.00000
      4      -6.7227      1.00000
      5      -4.2419      1.00000
      6      -1.5052      1.00000
      7       1.7784      1.00000
      8       4.6618     -0.00000
      9       5.3562     -0.00000
     10       7.9085     -0.00000
     11       8.0038     -0.00000
     12      11.8855      0.00000
     13      12.2060      0.00000
     14      16.0566      0.00000
     15      16.1266      0.00000
     16      16.3488      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6454      1.00000
      2      -9.6555      1.00000
      3      -8.3015      1.00000
      4      -6.4714      1.00000
      5      -3.9853      1.00000
      6      -1.2545      1.00000
      7       2.0326      1.00000
      8       4.8801     -0.00000
      9       5.5638     -0.00000
     10       8.1079     -0.00000
     11       8.1995     -0.00000
     12      12.0235      0.00000
     13      12.3016      0.00000
     14      12.8245      0.00000
     15      13.6321      0.00000
     16      14.2997      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6454      1.00000
      2      -9.6555      1.00000
      3      -8.3015      1.00000
      4      -6.4714      1.00000
      5      -3.9853      1.00000
      6      -1.2545      1.00000
      7       2.0326      1.00000
      8       4.8801     -0.00000
      9       5.5638     -0.00000
     10       8.1079     -0.00000
     11       8.1995     -0.00000
     12      12.0235      0.00000
     13      12.3016      0.00000
     14      12.8245      0.00000
     15      13.6318      0.00000
     16      14.1935      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6454      1.00000
      2      -9.6555      1.00000
      3      -8.3015      1.00000
      4      -6.4714      1.00000
      5      -3.9853      1.00000
      6      -1.2545      1.00000
      7       2.0326      1.00000
      8       4.8801     -0.00000
      9       5.5638     -0.00000
     10       8.1079     -0.00000
     11       8.1995     -0.00000
     12      12.0235      0.00000
     13      12.3016      0.00000
     14      12.8245      0.00000
     15      13.6319      0.00000
     16      14.2187      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9023      1.00000
      2      -8.9102      1.00000
      3      -7.5524      1.00000
      4      -5.7179      1.00000
      5      -3.2182      1.00000
      6      -0.5059      1.00000
      7       2.7674      1.00164
      8       5.5058     -0.00000
      9       6.1776     -0.00000
     10       8.3824     -0.00000
     11       8.7444      0.00000
     12       9.2797      0.00000
     13       9.7560      0.00000
     14      10.8302      0.00000
     15      12.2740      0.00000
     16      12.6537      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9023      1.00000
      2      -8.9102      1.00000
      3      -7.5524      1.00000
      4      -5.7179      1.00000
      5      -3.2182      1.00000
      6      -0.5059      1.00000
      7       2.7674      1.00164
      8       5.5058     -0.00000
      9       6.1776     -0.00000
     10       8.3824     -0.00000
     11       8.7444      0.00000
     12       9.2797      0.00000
     13       9.7560      0.00000
     14      10.8302      0.00000
     15      12.2712      0.00000
     16      12.6254      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9023      1.00000
      2      -8.9102      1.00000
      3      -7.5524      1.00000
      4      -5.7179      1.00000
      5      -3.2182      1.00000
      6      -0.5059      1.00000
      7       2.7674      1.00164
      8       5.5058     -0.00000
      9       6.1776     -0.00000
     10       8.3824     -0.00000
     11       8.7444      0.00000
     12       9.2797      0.00000
     13       9.7560      0.00000
     14      10.8302      0.00000
     15      12.2715      0.00000
     16      12.6246      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6630      1.00000
      2      -7.6666      1.00000
      3      -6.3026      1.00000
      4      -4.4637      1.00000
      5      -1.9525      1.00000
      6       0.7162      1.00000
      7       3.7650     -0.00085
      8       5.0198     -0.00000
      9       6.0044     -0.00000
     10       6.7063     -0.00000
     11       7.1859     -0.00000
     12       7.3426     -0.00000
     13       8.7918      0.00000
     14       9.7202      0.00000
     15       9.9652      0.00000
     16      10.8775      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6630      1.00000
      2      -7.6666      1.00000
      3      -6.3026      1.00000
      4      -4.4637      1.00000
      5      -1.9525      1.00000
      6       0.7162      1.00000
      7       3.7650     -0.00085
      8       5.0198     -0.00000
      9       6.0044     -0.00000
     10       6.7063     -0.00000
     11       7.1859     -0.00000
     12       7.3426     -0.00000
     13       8.7918      0.00000
     14       9.7202      0.00000
     15       9.9652      0.00000
     16      10.8769      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6630      1.00000
      2      -7.6666      1.00000
      3      -6.3026      1.00000
      4      -4.4637      1.00000
      5      -1.9525      1.00000
      6       0.7162      1.00000
      7       3.7650     -0.00085
      8       5.0198     -0.00000
      9       6.0044     -0.00000
     10       6.7063     -0.00000
     11       7.1859     -0.00000
     12       7.3426     -0.00000
     13       8.7918      0.00000
     14       9.7202      0.00000
     15       9.9652      0.00000
     16      10.8770      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9247      1.00000
      2      -5.9216      1.00000
      3      -4.5511      1.00000
      4      -2.7181      1.00000
      5      -0.2712      1.00000
      6       1.1902      1.00000
      7       2.1186      1.00000
      8       2.8818      1.01266
      9       3.7964     -0.00040
     10       5.4581     -0.00000
     11       5.7273     -0.00000
     12       7.7298     -0.00000
     13       8.1947     -0.00000
     14       8.6820     -0.00000
     15       9.9668      0.00000
     16      10.9059      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9247      1.00000
      2      -5.9216      1.00000
      3      -4.5511      1.00000
      4      -2.7181      1.00000
      5      -0.2712      1.00000
      6       1.1902      1.00000
      7       2.1186      1.00000
      8       2.8818      1.01266
      9       3.7964     -0.00040
     10       5.4581     -0.00000
     11       5.7273     -0.00000
     12       7.7298     -0.00000
     13       8.1947     -0.00000
     14       8.6820     -0.00000
     15       9.9669      0.00000
     16      10.9194      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9247      1.00000
      2      -5.9216      1.00000
      3      -4.5511      1.00000
      4      -2.7181      1.00000
      5      -0.2712      1.00000
      6       1.1902      1.00000
      7       2.1186      1.00000
      8       2.8818      1.01266
      9       3.7964     -0.00040
     10       5.4581     -0.00000
     11       5.7273     -0.00000
     12       7.7298     -0.00000
     13       8.1947     -0.00000
     14       8.6820     -0.00000
     15       9.9668      0.00000
     16      10.9405      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6836      1.00000
      2      -3.6755      1.00000
      3      -2.3187      1.00000
      4      -1.9520      1.00000
      5      -1.0431      1.00000
      6      -0.5291      1.00000
      7       0.5958      1.00000
      8       2.1828      1.00000
      9       2.5841      1.00001
     10       4.6678     -0.00000
     11       4.8766     -0.00000
     12       7.1620     -0.00000
     13       7.6567     -0.00000
     14       9.7885      0.00000
     15       9.9927      0.00000
     16      10.5017      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6836      1.00000
      2      -3.6755      1.00000
      3      -2.3187      1.00000
      4      -1.9520      1.00000
      5      -1.0431      1.00000
      6      -0.5291      1.00000
      7       0.5958      1.00000
      8       2.1828      1.00000
      9       2.5841      1.00001
     10       4.6678     -0.00000
     11       4.8766     -0.00000
     12       7.1620     -0.00000
     13       7.6567     -0.00000
     14       9.7972      0.00000
     15      10.0050      0.00000
     16      10.4545      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6836      1.00000
      2      -3.6755      1.00000
      3      -2.3187      1.00000
      4      -1.9520      1.00000
      5      -1.0431      1.00000
      6      -0.5291      1.00000
      7       0.5958      1.00000
      8       2.1828      1.00000
      9       2.5841      1.00001
     10       4.6678     -0.00000
     11       4.8766     -0.00000
     12       7.1620     -0.00000
     13       7.6567     -0.00000
     14       9.7889      0.00000
     15       9.9888      0.00000
     16      10.5033      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1500      1.00000
      2      -9.1587      1.00000
      3      -7.8022      1.00000
      4      -5.9691      1.00000
      5      -3.4734      1.00000
      6      -0.7546      1.00000
      7       2.5280      1.00000
      8       5.3058     -0.00000
      9       5.9758     -0.00000
     10       8.4870     -0.00000
     11       8.5532     -0.00000
     12      10.9685      0.00000
     13      11.0144      0.00000
     14      11.5606      0.00000
     15      11.7370      0.00000
     16      12.5827      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1500      1.00000
      2      -9.1587      1.00000
      3      -7.8022      1.00000
      4      -5.9691      1.00000
      5      -3.4734      1.00000
      6      -0.7546      1.00000
      7       2.5280      1.00000
      8       5.3058     -0.00000
      9       5.9758     -0.00000
     10       8.4870     -0.00000
     11       8.5532     -0.00000
     12      10.9685      0.00000
     13      11.0142      0.00000
     14      11.5605      0.00000
     15      11.7331      0.00000
     16      12.5911      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1500      1.00000
      2      -9.1587      1.00000
      3      -7.8022      1.00000
      4      -5.9691      1.00000
      5      -3.4734      1.00000
      6      -0.7546      1.00000
      7       2.5280      1.00000
      8       5.3058     -0.00000
      9       5.9758     -0.00000
     10       8.4870     -0.00000
     11       8.5532     -0.00000
     12      10.9685      0.00000
     13      11.0142      0.00000
     14      11.5603      0.00000
     15      11.7348      0.00000
     16      12.5718      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1588      1.00000
      2      -8.1643      1.00000
      3      -6.8028      1.00000
      4      -4.9652      1.00000
      5      -2.4564      1.00000
      6       0.2347      1.00000
      7       3.4524     -0.02564
      8       5.9978     -0.00000
      9       6.7208     -0.00000
     10       7.2814     -0.00000
     11       7.9533     -0.00000
     12       8.9588      0.00000
     13       9.1827      0.00000
     14       9.5907      0.00000
     15       9.8110      0.00000
     16      10.3000      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1588      1.00000
      2      -8.1643      1.00000
      3      -6.8028      1.00000
      4      -4.9652      1.00000
      5      -2.4564      1.00000
      6       0.2347      1.00000
      7       3.4524     -0.02564
      8       5.9978     -0.00000
      9       6.7208     -0.00000
     10       7.2814     -0.00000
     11       7.9533     -0.00000
     12       8.9589      0.00000
     13       9.1829      0.00000
     14       9.5907      0.00000
     15       9.8114      0.00000
     16      10.2977      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1588      1.00000
      2      -8.1643      1.00000
      3      -6.8028      1.00000
      4      -4.9652      1.00000
      5      -2.4564      1.00000
      6       0.2347      1.00000
      7       3.4524     -0.02564
      8       5.9978     -0.00000
      9       6.7208     -0.00000
     10       7.2814     -0.00000
     11       7.9533     -0.00000
     12       8.9588      0.00000
     13       9.1827      0.00000
     14       9.5907      0.00000
     15       9.8110      0.00000
     16      10.2833      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1588      1.00000
      2      -8.1643      1.00000
      3      -6.8028      1.00000
      4      -4.9652      1.00000
      5      -2.4564      1.00000
      6       0.2347      1.00000
      7       3.4524     -0.02564
      8       5.9978     -0.00000
      9       6.7208     -0.00000
     10       7.2814     -0.00000
     11       7.9533     -0.00000
     12       8.9588      0.00000
     13       9.1827      0.00000
     14       9.5907      0.00000
     15       9.8110      0.00000
     16      10.2802      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1588      1.00000
      2      -8.1643      1.00000
      3      -6.8028      1.00000
      4      -4.9652      1.00000
      5      -2.4564      1.00000
      6       0.2347      1.00000
      7       3.4524     -0.02564
      8       5.9978     -0.00000
      9       6.7208     -0.00000
     10       7.2814     -0.00000
     11       7.9533     -0.00000
     12       8.9588      0.00000
     13       9.1827      0.00000
     14       9.5906      0.00000
     15       9.8111      0.00000
     16      10.2789      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1588      1.00000
      2      -8.1643      1.00000
      3      -6.8028      1.00000
      4      -4.9652      1.00000
      5      -2.4564      1.00000
      6       0.2347      1.00000
      7       3.4524     -0.02564
      8       5.9978     -0.00000
      9       6.7208     -0.00000
     10       7.2814     -0.00000
     11       7.9533     -0.00000
     12       8.9588      0.00000
     13       9.1827      0.00000
     14       9.5906      0.00000
     15       9.8110      0.00000
     16      10.2801      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6700      1.00000
      2      -6.6701      1.00000
      3      -5.3018      1.00000
      4      -3.4636      1.00000
      5      -0.9613      1.00000
      6       1.6231      1.00000
      7       3.1765      0.79367
      8       4.2552     -0.00000
      9       5.1557     -0.00000
     10       5.6274     -0.00000
     11       7.1489     -0.00000
     12       7.4982     -0.00000
     13       8.0381     -0.00000
     14       8.4905     -0.00000
     15       9.0550      0.00000
     16       9.6591      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6700      1.00000
      2      -6.6701      1.00000
      3      -5.3018      1.00000
      4      -3.4636      1.00000
      5      -0.9613      1.00000
      6       1.6231      1.00000
      7       3.1765      0.79367
      8       4.2552     -0.00000
      9       5.1557     -0.00000
     10       5.6274     -0.00000
     11       7.1489     -0.00000
     12       7.4982     -0.00000
     13       8.0381     -0.00000
     14       8.4905     -0.00000
     15       9.0550      0.00000
     16       9.6653      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6700      1.00000
      2      -6.6701      1.00000
      3      -5.3018      1.00000
      4      -3.4636      1.00000
      5      -0.9613      1.00000
      6       1.6231      1.00000
      7       3.1765      0.79367
      8       4.2552     -0.00000
      9       5.1557     -0.00000
     10       5.6274     -0.00000
     11       7.1489     -0.00000
     12       7.4982     -0.00000
     13       8.0381     -0.00000
     14       8.4905     -0.00000
     15       9.0550      0.00000
     16       9.6585      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6700      1.00000
      2      -6.6701      1.00000
      3      -5.3018      1.00000
      4      -3.4636      1.00000
      5      -0.9613      1.00000
      6       1.6231      1.00000
      7       3.1765      0.79367
      8       4.2552     -0.00000
      9       5.1557     -0.00000
     10       5.6274     -0.00000
     11       7.1489     -0.00000
     12       7.4983     -0.00000
     13       8.0381     -0.00000
     14       8.4904     -0.00000
     15       9.0551      0.00000
     16       9.6590      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6700      1.00000
      2      -6.6701      1.00000
      3      -5.3018      1.00000
      4      -3.4636      1.00000
      5      -0.9613      1.00000
      6       1.6231      1.00000
      7       3.1765      0.79367
      8       4.2552     -0.00000
      9       5.1557     -0.00000
     10       5.6274     -0.00000
     11       7.1489     -0.00000
     12       7.4982     -0.00000
     13       8.0381     -0.00000
     14       8.4905     -0.00000
     15       9.0550      0.00000
     16       9.6590      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6700      1.00000
      2      -6.6701      1.00000
      3      -5.3018      1.00000
      4      -3.4636      1.00000
      5      -0.9613      1.00000
      6       1.6231      1.00000
      7       3.1765      0.79367
      8       4.2552     -0.00000
      9       5.1557     -0.00000
     10       5.6274     -0.00000
     11       7.1489     -0.00000
     12       7.4982     -0.00000
     13       8.0381     -0.00000
     14       8.4905     -0.00000
     15       9.0550      0.00000
     16       9.6609      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6794      1.00000
      2      -4.6731      1.00000
      3      -3.3029      1.00000
      4      -1.5011      1.00000
      5      -0.2606      1.00000
      6       0.4999      1.00000
      7       1.3505      1.00000
      8       2.4359      1.00000
      9       3.7921     -0.00045
     10       4.0833     -0.00000
     11       6.2560     -0.00000
     12       6.7279     -0.00000
     13       7.7151     -0.00000
     14       8.4660     -0.00000
     15       8.9653      0.00000
     16       9.4635      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6794      1.00000
      2      -4.6731      1.00000
      3      -3.3029      1.00000
      4      -1.5011      1.00000
      5      -0.2606      1.00000
      6       0.4999      1.00000
      7       1.3505      1.00000
      8       2.4359      1.00000
      9       3.7921     -0.00045
     10       4.0833     -0.00000
     11       6.2560     -0.00000
     12       6.7279     -0.00000
     13       7.7151     -0.00000
     14       8.4669     -0.00000
     15       8.9700      0.00000
     16       9.6851      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6794      1.00000
      2      -4.6731      1.00000
      3      -3.3029      1.00000
      4      -1.5011      1.00000
      5      -0.2606      1.00000
      6       0.4999      1.00000
      7       1.3505      1.00000
      8       2.4359      1.00000
      9       3.7921     -0.00045
     10       4.0833     -0.00000
     11       6.2560     -0.00000
     12       6.7279     -0.00000
     13       7.7151     -0.00000
     14       8.4656     -0.00000
     15       8.9622      0.00000
     16       9.3951      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6794      1.00000
      2      -4.6731      1.00000
      3      -3.3029      1.00000
      4      -1.5011      1.00000
      5      -0.2606      1.00000
      6       0.4999      1.00000
      7       1.3505      1.00000
      8       2.4359      1.00000
      9       3.7921     -0.00045
     10       4.0833     -0.00000
     11       6.2560     -0.00000
     12       6.7279     -0.00000
     13       7.7151     -0.00000
     14       8.4656     -0.00000
     15       8.9625      0.00000
     16       9.3886      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6794      1.00000
      2      -4.6731      1.00000
      3      -3.3029      1.00000
      4      -1.5011      1.00000
      5      -0.2606      1.00000
      6       0.4999      1.00000
      7       1.3505      1.00000
      8       2.4359      1.00000
      9       3.7921     -0.00045
     10       4.0833     -0.00000
     11       6.2560     -0.00000
     12       6.7279     -0.00000
     13       7.7151     -0.00000
     14       8.4656     -0.00000
     15       8.9629      0.00000
     16       9.4526      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6794      1.00000
      2      -4.6731      1.00000
      3      -3.3029      1.00000
      4      -1.5011      1.00000
      5      -0.2606      1.00000
      6       0.4999      1.00000
      7       1.3505      1.00000
      8       2.4359      1.00000
      9       3.7921     -0.00045
     10       4.0833     -0.00000
     11       6.2560     -0.00000
     12       6.7279     -0.00000
     13       7.7151     -0.00000
     14       8.4657     -0.00000
     15       8.9630      0.00000
     16       9.6531      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1996      1.00000
      2      -3.1765      1.00000
      3      -2.1924      1.00000
      4      -2.1845      1.00000
      5      -1.0595      1.00000
      6      -0.6703      1.00000
      7       0.8127      1.00000
      8       1.5730      1.00000
      9       3.5941     -0.01798
     10       3.7490     -0.00122
     11       5.8266     -0.00000
     12       6.2207     -0.00000
     13       7.3733     -0.00000
     14       8.2019     -0.00000
     15       9.0441      0.00000
     16       9.3110      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1996      1.00000
      2      -3.1765      1.00000
      3      -2.1924      1.00000
      4      -2.1845      1.00000
      5      -1.0595      1.00000
      6      -0.6703      1.00000
      7       0.8127      1.00000
      8       1.5730      1.00000
      9       3.5941     -0.01798
     10       3.7490     -0.00122
     11       5.8266     -0.00000
     12       6.2207     -0.00000
     13       7.3733     -0.00000
     14       8.2019     -0.00000
     15       9.0435      0.00000
     16       9.3098      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1996      1.00000
      2      -3.1765      1.00000
      3      -2.1924      1.00000
      4      -2.1845      1.00000
      5      -1.0595      1.00000
      6      -0.6703      1.00000
      7       0.8127      1.00000
      8       1.5730      1.00000
      9       3.5941     -0.01798
     10       3.7490     -0.00122
     11       5.8266     -0.00000
     12       6.2207     -0.00000
     13       7.3733     -0.00000
     14       8.2019     -0.00000
     15       9.0435      0.00000
     16       9.3085      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9181      1.00000
      2      -6.9195      1.00000
      3      -5.5521      1.00000
      4      -3.7135      1.00000
      5      -1.2045      1.00000
      6       1.4335      1.00000
      7       4.3371     -0.00000
      8       5.4596     -0.00000
      9       5.8652     -0.00000
     10       6.5205     -0.00000
     11       6.8390     -0.00000
     12       7.3030     -0.00000
     13       7.7883     -0.00000
     14       7.8901     -0.00000
     15       8.0350     -0.00000
     16       9.6850      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9181      1.00000
      2      -6.9195      1.00000
      3      -5.5521      1.00000
      4      -3.7135      1.00000
      5      -1.2045      1.00000
      6       1.4335      1.00000
      7       4.3371     -0.00000
      8       5.4596     -0.00000
      9       5.8652     -0.00000
     10       6.5205     -0.00000
     11       6.8390     -0.00000
     12       7.3030     -0.00000
     13       7.7883     -0.00000
     14       7.8901     -0.00000
     15       8.0350     -0.00000
     16       9.6780      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9181      1.00000
      2      -6.9195      1.00000
      3      -5.5521      1.00000
      4      -3.7135      1.00000
      5      -1.2045      1.00000
      6       1.4335      1.00000
      7       4.3371     -0.00000
      8       5.4596     -0.00000
      9       5.8652     -0.00000
     10       6.5205     -0.00000
     11       6.8390     -0.00000
     12       7.3030     -0.00000
     13       7.7883     -0.00000
     14       7.8901     -0.00000
     15       8.0350     -0.00000
     16       9.4600      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1765      1.00000
      2      -5.1728      1.00000
      3      -3.8006      1.00000
      4      -1.9769      1.00000
      5       0.4431      1.00000
      6       1.9179      1.00000
      7       2.7948      1.00289
      8       3.5383     -0.03044
      9       4.4565     -0.00000
     10       4.6104     -0.00000
     11       5.5202     -0.00000
     12       6.0662     -0.00000
     13       6.6710     -0.00000
     14       7.1770     -0.00000
     15       8.4563     -0.00000
     16       8.8308      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1765      1.00000
      2      -5.1728      1.00000
      3      -3.8006      1.00000
      4      -1.9769      1.00000
      5       0.4431      1.00000
      6       1.9179      1.00000
      7       2.7948      1.00289
      8       3.5383     -0.03044
      9       4.4565     -0.00000
     10       4.6104     -0.00000
     11       5.5202     -0.00000
     12       6.0662     -0.00000
     13       6.6710     -0.00000
     14       7.1770     -0.00000
     15       8.5168     -0.00000
     16       9.0826      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1765      1.00000
      2      -5.1728      1.00000
      3      -3.8006      1.00000
      4      -1.9769      1.00000
      5       0.4431      1.00000
      6       1.9179      1.00000
      7       2.7948      1.00289
      8       3.5383     -0.03044
      9       4.4565     -0.00000
     10       4.6104     -0.00000
     11       5.5202     -0.00000
     12       6.0662     -0.00000
     13       6.6710     -0.00000
     14       7.1770     -0.00000
     15       8.4764     -0.00000
     16       8.8920      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1765      1.00000
      2      -5.1728      1.00000
      3      -3.8006      1.00000
      4      -1.9769      1.00000
      5       0.4431      1.00000
      6       1.9179      1.00000
      7       2.7948      1.00289
      8       3.5383     -0.03044
      9       4.4565     -0.00000
     10       4.6104     -0.00000
     11       5.5202     -0.00000
     12       6.0662     -0.00000
     13       6.6710     -0.00000
     14       7.1770     -0.00000
     15       8.4558     -0.00000
     16       8.8270      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1765      1.00000
      2      -5.1728      1.00000
      3      -3.8006      1.00000
      4      -1.9769      1.00000
      5       0.4431      1.00000
      6       1.9179      1.00000
      7       2.7948      1.00289
      8       3.5383     -0.03044
      9       4.4565     -0.00000
     10       4.6104     -0.00000
     11       5.5202     -0.00000
     12       6.0662     -0.00000
     13       6.6710     -0.00000
     14       7.1770     -0.00000
     15       8.4583     -0.00000
     16       8.9980      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1765      1.00000
      2      -5.1728      1.00000
      3      -3.8006      1.00000
      4      -1.9769      1.00000
      5       0.4431      1.00000
      6       1.9179      1.00000
      7       2.7948      1.00289
      8       3.5383     -0.03044
      9       4.4565     -0.00000
     10       4.6104     -0.00000
     11       5.5202     -0.00000
     12       6.0662     -0.00000
     13       6.6710     -0.00000
     14       7.1770     -0.00000
     15       8.6341     -0.00000
     16       9.0745      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9310      1.00000
      2      -2.9275      1.00000
      3      -1.5764      1.00000
      4      -1.1994      1.00000
      5      -0.3110      1.00000
      6       0.1890      1.00000
      7       1.3224      1.00000
      8       2.8096      1.00384
      9       3.1738      0.80245
     10       4.0840     -0.00000
     11       4.8497     -0.00000
     12       5.6143     -0.00000
     13       5.9079     -0.00000
     14       6.7999     -0.00000
     15       7.9197     -0.00000
     16       8.2814     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9310      1.00000
      2      -2.9275      1.00000
      3      -1.5764      1.00000
      4      -1.1994      1.00000
      5      -0.3110      1.00000
      6       0.1890      1.00000
      7       1.3224      1.00000
      8       2.8096      1.00384
      9       3.1738      0.80246
     10       4.0840     -0.00000
     11       4.8497     -0.00000
     12       5.6143     -0.00000
     13       5.9079     -0.00000
     14       6.8000     -0.00000
     15       7.9196     -0.00000
     16       8.3305     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9310      1.00000
      2      -2.9275      1.00000
      3      -1.5764      1.00000
      4      -1.1994      1.00000
      5      -0.3110      1.00000
      6       0.1890      1.00000
      7       1.3224      1.00000
      8       2.8096      1.00384
      9       3.1738      0.80245
     10       4.0840     -0.00000
     11       4.8497     -0.00000
     12       5.6143     -0.00000
     13       5.9079     -0.00000
     14       6.8000     -0.00000
     15       7.9194     -0.00000
     16       8.2888     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9310      1.00000
      2      -2.9275      1.00000
      3      -1.5764      1.00000
      4      -1.1994      1.00000
      5      -0.3110      1.00000
      6       0.1890      1.00000
      7       1.3224      1.00000
      8       2.8096      1.00384
      9       3.1738      0.80245
     10       4.0840     -0.00000
     11       4.8497     -0.00000
     12       5.6143     -0.00000
     13       5.9079     -0.00000
     14       6.8000     -0.00000
     15       7.9206     -0.00000
     16       8.4457     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9310      1.00000
      2      -2.9275      1.00000
      3      -1.5764      1.00000
      4      -1.1994      1.00000
      5      -0.3110      1.00000
      6       0.1890      1.00000
      7       1.3224      1.00000
      8       2.8096      1.00384
      9       3.1738      0.80245
     10       4.0840     -0.00000
     11       4.8497     -0.00000
     12       5.6143     -0.00000
     13       5.9079     -0.00000
     14       6.7999     -0.00000
     15       7.9203     -0.00000
     16       8.3638     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9310      1.00000
      2      -2.9275      1.00000
      3      -1.5764      1.00000
      4      -1.1994      1.00000
      5      -0.3110      1.00000
      6       0.1890      1.00000
      7       1.3224      1.00000
      8       2.8096      1.00384
      9       3.1738      0.80245
     10       4.0840     -0.00000
     11       4.8497     -0.00000
     12       5.6143     -0.00000
     13       5.9079     -0.00000
     14       6.7999     -0.00000
     15       7.9274     -0.00000
     16       8.3540     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1786      1.00000
      2      -3.1755      1.00000
      3      -1.8123      1.00000
      4      -0.0682      1.00000
      5       1.2104      1.00000
      6       1.2238      1.00000
      7       1.7904      1.00000
      8       2.2010      1.00000
      9       2.9426      1.02565
     10       3.4594     -0.02882
     11       4.2175     -0.00000
     12       5.3040     -0.00000
     13       5.3472     -0.00000
     14       6.0087     -0.00000
     15       7.8895     -0.00000
     16       7.9410     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1786      1.00000
      2      -3.1755      1.00000
      3      -1.8123      1.00000
      4      -0.0682      1.00000
      5       1.2104      1.00000
      6       1.2238      1.00000
      7       1.7904      1.00000
      8       2.2010      1.00000
      9       2.9426      1.02565
     10       3.4594     -0.02882
     11       4.2175     -0.00000
     12       5.3040     -0.00000
     13       5.3472     -0.00000
     14       6.0087     -0.00000
     15       7.8743     -0.00000
     16       7.9177     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1786      1.00000
      2      -3.1755      1.00000
      3      -1.8123      1.00000
      4      -0.0682      1.00000
      5       1.2104      1.00000
      6       1.2238      1.00000
      7       1.7904      1.00000
      8       2.2010      1.00000
      9       2.9426      1.02565
     10       3.4594     -0.02882
     11       4.2175     -0.00000
     12       5.3040     -0.00000
     13       5.3472     -0.00000
     14       6.0087     -0.00000
     15       7.8872     -0.00000
     16       7.9314     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6990      1.00000
      2      -1.6727      1.00000
      3      -0.7319      1.00000
      4      -0.6817      1.00000
      5       0.3916      1.00000
      6       0.7533      1.00000
      7       1.0158      1.00000
      8       1.7988      1.00000
      9       2.3240      1.00000
     10       2.5884      1.00001
     11       3.9141     -0.00001
     12       5.1980     -0.00000
     13       5.4473     -0.00000
     14       5.6007     -0.00000
     15       7.3057     -0.00000
     16       7.6734     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6990      1.00000
      2      -1.6727      1.00000
      3      -0.7319      1.00000
      4      -0.6817      1.00000
      5       0.3916      1.00000
      6       0.7533      1.00000
      7       1.0158      1.00000
      8       1.7988      1.00000
      9       2.3240      1.00000
     10       2.5884      1.00001
     11       3.9141     -0.00001
     12       5.1980     -0.00000
     13       5.4473     -0.00000
     14       5.6006     -0.00000
     15       7.3053     -0.00000
     16       7.6362     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6990      1.00000
      2      -1.6727      1.00000
      3      -0.7319      1.00000
      4      -0.6817      1.00000
      5       0.3916      1.00000
      6       0.7533      1.00000
      7       1.0158      1.00000
      8       1.7988      1.00000
      9       2.3240      1.00000
     10       2.5884      1.00001
     11       3.9141     -0.00001
     12       5.1980     -0.00000
     13       5.4473     -0.00000
     14       5.6006     -0.00000
     15       7.3049     -0.00000
     16       7.6419     -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  15.757  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.765  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.757
 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  15.757  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.765  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.757
 total augmentation occupancy for first ion, spin component:           1
116.424 -62.180  -0.000  -0.161  -0.000   0.000  -0.009   0.000
-62.180  33.209   0.000   0.077   0.000  -0.000   0.006  -0.000
 -0.000   0.000   2.107   0.000  -0.000  -0.326  -0.000   0.000
 -0.161   0.077   0.000   1.612   0.000  -0.000  -0.248  -0.000
 -0.000   0.000  -0.000   0.000   2.107   0.000  -0.000  -0.326
  0.000  -0.000  -0.326  -0.000   0.000   0.051   0.000  -0.000
 -0.009   0.006  -0.000  -0.248  -0.000   0.000   0.038   0.000
  0.000  -0.000   0.000  -0.000  -0.326  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0012: real time      0.0012
    FORHF :  cpu time    196.8612: real time    197.5743
    FORNL :  cpu time      0.2606: real time      0.2625
    FORCOR:  cpu time      1.2633: real time      1.2663
    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
 -----------------------------------------------------------------------------------------------
   -.705E-05 -.611E-06 0.183E+03   0.427E-13 0.246E-13 -.182E+03   0.815E-05 0.111E-06 -.101E+01
   0.269E-05 -.223E-06 0.933E+02   0.650E-14 0.451E-14 -.933E+02   -.577E-05 0.154E-05 -.126E-01
   -.101E-05 -.221E-05 -.828E-01   -.153E-12 -.878E-13 0.744E-01   0.244E-05 0.305E-05 0.860E-02
   0.729E-06 0.219E-05 -.933E+02   0.153E-12 0.871E-13 0.933E+02   -.114E-05 -.353E-05 0.217E-01
   0.993E-06 0.101E-05 -.182E+03   -.443E-13 -.249E-13 0.181E+03   -.956E-06 -.196E-05 0.995E+00
 -----------------------------------------------------------------------------------------------
   -.319E-05 0.521E-06 -.113E-01   0.439E-14 0.346E-14 -.568E-13   0.272E-05 -.791E-06 0.240E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001     -0.000001      0.004432
      0.00000      0.00000      2.37229        -0.000003      0.000002      0.004842
      1.42873      0.82488      4.66882         0.000001      0.000001      0.001766
      2.85746      1.64976      6.96697         0.000000     -0.000001     -0.005638
      0.00000      0.00000      9.34258         0.000000     -0.000001     -0.005403
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.008745


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89047164 eV

  energy  without entropy=      -13.89218242  energy(sigma->0) =      -13.89104190
 
 d Force = 0.3444866E-05[-0.580E-05, 0.127E-04]  d Energy = 0.6162805E-05-0.272E-05
 d Force = 0.6409400E-01[ 0.640E-01, 0.641E-01]  d Ewald  = 0.6409400E-01 0.366E-09


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


    POTLOK:  cpu time      1.2551: real time      1.2581


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.422E-05   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.4834
 eigenvalue spectrum of G is  1.5427  5.4242


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


    WAVPRE:  cpu time      0.0040: real time      0.0520
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0540: real time      0.0542
    POTLOK:  cpu time      1.2559: real time      1.2590
    EDDIAG:  cpu time    250.0771: real time    251.0158
    CHARGE:  cpu time      0.1435: real time      0.1442
 writing wavefunctions
     LOOP+:  cpu time   2962.0558: real time   2973.5538


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


    POTLOK:  cpu time      0.4578: real time      0.4592
    SETDIJ:  cpu time      0.7976: real time      0.7992
    TRIAL :  cpu time    250.1916: real time    251.1370
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1438: real time      0.1445
    --------------------------------------------
      LOOP:  cpu time    251.5949: real time    252.6171

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3351511E-03  (-0.1439756E-02)
 number of electron      15.0000000 magnetization      -0.0000011
 augmentation part       -0.0010762 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.69971037
  -Hartree energ DENC   =      -710.26078003
  -exchange      EXHF   =        33.33722177
  -V(xc)+E(xc)   XCENC  =       -83.53274523
  PAW double counting   =    101724.87758055  -101623.92493486
  entropy T*S    EENTRO =         0.00176082
  eigenvalues    EBANDS =       -34.66932397
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89012983 eV

  energy without entropy =      -13.89189065  energy(sigma->0) =      -13.89071677
  exchange ACFDT corr.  =        -0.00220713  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4584: real time      0.4598
    SETDIJ:  cpu time      0.7984: real time      0.8000
    TRIAL :  cpu time    249.9820: real time    250.9190
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1437: real time      0.1444
    --------------------------------------------
      LOOP:  cpu time    251.3852: real time    252.3259

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1719417E-03  (-0.1353492E-02)
 number of electron      15.0000000 magnetization      -0.0000012
 augmentation part       -0.0010753 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.69971037
  -Hartree energ DENC   =      -710.29132151
  -exchange      EXHF   =        33.33745286
  -V(xc)+E(xc)   XCENC  =       -83.53267131
  PAW double counting   =    101725.85031085  -101624.89766747
  entropy T*S    EENTRO =         0.00176115
  eigenvalues    EBANDS =       -34.63891675
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88995789 eV

  energy without entropy =      -13.89171904  energy(sigma->0) =      -13.89054494
  exchange ACFDT corr.  =        -0.00220625  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4575: real time      0.4590
    SETDIJ:  cpu time      0.7984: real time      0.8000
    TRIAL :  cpu time    249.1756: real time    250.1030
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1440: real time      0.1447
    --------------------------------------------
      LOOP:  cpu time    250.5781: real time    251.5093

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4597547E-03  (-0.2890107E-04)
 number of electron      15.0000000 magnetization      -0.0000013
 augmentation part       -0.0010740 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.69971037
  -Hartree energ DENC   =      -710.30606167
  -exchange      EXHF   =        33.33764092
  -V(xc)+E(xc)   XCENC  =       -83.53261244
  PAW double counting   =    101727.26657654  -101626.31392196
  entropy T*S    EENTRO =         0.00176013
  eigenvalues    EBANDS =       -34.62489480
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89041765 eV

  energy without entropy =      -13.89217778  energy(sigma->0) =      -13.89100436
  exchange ACFDT corr.  =        -0.00220572  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4581: real time      0.4596
    SETDIJ:  cpu time      0.7993: real time      0.8009
    TRIAL :  cpu time    249.5233: real time    250.4643
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1442: real time      0.1449
    --------------------------------------------
      LOOP:  cpu time    250.9277: real time    251.8724

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2509760E-04  (-0.1829961E-03)
 number of electron      15.0000000 magnetization      -0.0000014
 augmentation part       -0.0010726 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.69971037
  -Hartree energ DENC   =      -710.30451545
  -exchange      EXHF   =        33.33773942
  -V(xc)+E(xc)   XCENC  =       -83.53258360
  PAW double counting   =    101728.51434571  -101627.56167995
  entropy T*S    EENTRO =         0.00175937
  eigenvalues    EBANDS =       -34.62660363
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89044274 eV

  energy without entropy =      -13.89220211  energy(sigma->0) =      -13.89102920
  exchange ACFDT corr.  =        -0.00220555  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4579: real time      0.4593
    SETDIJ:  cpu time      0.7981: real time      0.7998
    TRIAL :  cpu time    249.2769: real time    250.2097
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1432: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time    250.6787: real time    251.6153

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2903281E-04  (-0.1950325E-03)
 number of electron      15.0000000 magnetization      -0.0000014
 augmentation part       -0.0010715 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.69971037
  -Hartree energ DENC   =      -710.30033458
  -exchange      EXHF   =        33.33777436
  -V(xc)+E(xc)   XCENC  =       -83.53257501
  PAW double counting   =    101729.55110577  -101628.59842684
  entropy T*S    EENTRO =         0.00175918
  eigenvalues    EBANDS =       -34.63081139
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89041371 eV

  energy without entropy =      -13.89217289  energy(sigma->0) =      -13.89100010
  exchange ACFDT corr.  =        -0.00220558  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4574: real time      0.4589
    SETDIJ:  cpu time      0.7988: real time      0.8004
    TRIAL :  cpu time    249.7606: real time    250.7002
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1433: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time    251.1629: real time    252.1062

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6377811E-04  (-0.7488591E-05)
 number of electron      15.0000000 magnetization      -0.0000014
 augmentation part       -0.0010704 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.69971037
  -Hartree energ DENC   =      -710.30019879
  -exchange      EXHF   =        33.33777768
  -V(xc)+E(xc)   XCENC  =       -83.53257576
  PAW double counting   =    101730.42215724  -101629.46947594
  entropy T*S    EENTRO =         0.00175952
  eigenvalues    EBANDS =       -34.63101573
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89047749 eV

  energy without entropy =      -13.89223700  energy(sigma->0) =      -13.89106399
  exchange ACFDT corr.  =        -0.00220567  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      0.7988: real time      0.8004
    TRIAL :  cpu time    249.3270: real time    250.2853
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1439: real time      0.1445
    --------------------------------------------
      LOOP:  cpu time    250.7299: real time    251.6920

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6289685E-05  (-0.2322253E-04)
 number of electron      15.0000000 magnetization      -0.0000014
 augmentation part       -0.0010694 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.69971037
  -Hartree energ DENC   =      -710.30173377
  -exchange      EXHF   =        33.33776850
  -V(xc)+E(xc)   XCENC  =       -83.53257942
  PAW double counting   =    101731.18817398  -101630.23549400
  entropy T*S    EENTRO =         0.00175955
  eigenvalues    EBANDS =       -34.62947322
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89048378 eV

  energy without entropy =      -13.89224333  energy(sigma->0) =      -13.89107029
  exchange ACFDT corr.  =        -0.00220575  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4575: real time      0.4589
    SETDIJ:  cpu time      0.7989: real time      0.8005
    TRIAL :  cpu time    249.2081: real time    250.1600
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1435: real time      0.1442
    --------------------------------------------
      LOOP:  cpu time    250.6106: real time    251.5663

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4526330E-05  (-0.2824914E-04)
 number of electron      15.0000000 magnetization      -0.0000014
 augmentation part       -0.0010686 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.69971037
  -Hartree energ DENC   =      -710.30062098
  -exchange      EXHF   =        33.33775200
  -V(xc)+E(xc)   XCENC  =       -83.53258507
  PAW double counting   =    101731.90955473  -101630.95686734
  entropy T*S    EENTRO =         0.00175919
  eigenvalues    EBANDS =       -34.63056675
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89047925 eV

  energy without entropy =      -13.89223845  energy(sigma->0) =      -13.89106565
  exchange ACFDT corr.  =        -0.00220585  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4581: real time      0.4595
    SETDIJ:  cpu time      0.7967: real time      0.7983
    TRIAL :  cpu time    249.5358: real time    250.4949
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    249.1185: real time    250.0662
    CHARGE:  cpu time      0.1436: real time      0.1443
    --------------------------------------------
      LOOP:  cpu time    500.0555: real time    501.9660

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8957021E-05  (-0.1768737E-05)
 number of electron      15.0000000 magnetization      -0.0000014
 augmentation part       -0.0010679 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.69971037
  -Hartree energ DENC   =      -710.29798697
  -exchange      EXHF   =        33.33773784
  -V(xc)+E(xc)   XCENC  =       -83.53258920
  PAW double counting   =    101732.61751597  -101631.66484033
  entropy T*S    EENTRO =         0.00175909
  eigenvalues    EBANDS =       -34.63318001
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89048821 eV

  energy without entropy =      -13.89224730  energy(sigma->0) =      -13.89107457
  exchange ACFDT corr.  =        -0.00220595  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9119


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8232       2 -69.7048       3 -69.7481       4 -69.6933       5 -69.8060
 
 
 
 E-fermi :   3.2506     XC(G=0):  -5.1119     alpha+bet : -8.9779

 Fermi energy:         3.2505550254

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8947      1.00000
      2      -9.9043      1.00000
      3      -8.5515      1.00000
      4      -6.7232      1.00000
      5      -4.2411      1.00000
      6      -1.5051      1.00000
      7       1.7798      1.00000
      8       4.6626     -0.00000
      9       5.3566     -0.00000
     10       7.9088     -0.00000
     11       8.0044     -0.00000
     12      11.8857      0.00000
     13      12.2066      0.00000
     14      16.0471      0.00000
     15      16.1192      0.00000
     16      16.2023      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6470      1.00000
      2      -9.6559      1.00000
      3      -8.3018      1.00000
      4      -6.4719      1.00000
      5      -3.9845      1.00000
      6      -1.2544      1.00000
      7       2.0339      1.00000
      8       4.8808     -0.00000
      9       5.5643     -0.00000
     10       8.1082     -0.00000
     11       8.2001     -0.00000
     12      12.0235      0.00000
     13      12.3019      0.00000
     14      12.8233      0.00000
     15      13.6314      0.00000
     16      14.1674      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6470      1.00000
      2      -9.6559      1.00000
      3      -8.3018      1.00000
      4      -6.4719      1.00000
      5      -3.9845      1.00000
      6      -1.2544      1.00000
      7       2.0339      1.00000
      8       4.8808     -0.00000
      9       5.5643     -0.00000
     10       8.1082     -0.00000
     11       8.2001     -0.00000
     12      12.0235      0.00000
     13      12.3019      0.00000
     14      12.8233      0.00000
     15      13.6315      0.00000
     16      14.1938      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6470      1.00000
      2      -9.6559      1.00000
      3      -8.3018      1.00000
      4      -6.4719      1.00000
      5      -3.9845      1.00000
      6      -1.2544      1.00000
      7       2.0339      1.00000
      8       4.8808     -0.00000
      9       5.5643     -0.00000
     10       8.1082     -0.00000
     11       8.2001     -0.00000
     12      12.0235      0.00000
     13      12.3019      0.00000
     14      12.8233      0.00000
     15      13.6317      0.00000
     16      14.4326      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9040      1.00000
      2      -8.9106      1.00000
      3      -7.5527      1.00000
      4      -5.7185      1.00000
      5      -3.2175      1.00000
      6      -0.5058      1.00000
      7       2.7687      1.00172
      8       5.5065     -0.00000
      9       6.1780     -0.00000
     10       8.3817     -0.00000
     11       8.7448      0.00000
     12       9.2792      0.00000
     13       9.7555      0.00000
     14      10.8300      0.00000
     15      12.2722      0.00000
     16      12.6269      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9040      1.00000
      2      -8.9106      1.00000
      3      -7.5527      1.00000
      4      -5.7185      1.00000
      5      -3.2175      1.00000
      6      -0.5058      1.00000
      7       2.7687      1.00172
      8       5.5065     -0.00000
      9       6.1780     -0.00000
     10       8.3817     -0.00000
     11       8.7448      0.00000
     12       9.2792      0.00000
     13       9.7555      0.00000
     14      10.8300      0.00000
     15      12.4486      0.00000
     16      12.6278      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9040      1.00000
      2      -8.9106      1.00000
      3      -7.5527      1.00000
      4      -5.7185      1.00000
      5      -3.2175      1.00000
      6      -0.5058      1.00000
      7       2.7687      1.00172
      8       5.5065     -0.00000
      9       6.1780     -0.00000
     10       8.3817     -0.00000
     11       8.7448      0.00000
     12       9.2792      0.00000
     13       9.7555      0.00000
     14      10.8300      0.00000
     15      12.2707      0.00000
     16      12.6253      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6647      1.00000
      2      -7.6670      1.00000
      3      -6.3030      1.00000
      4      -4.4642      1.00000
      5      -1.9517      1.00000
      6       0.7162      1.00000
      7       3.7657     -0.00082
      8       5.0187     -0.00000
      9       6.0042     -0.00000
     10       6.7067     -0.00000
     11       7.1860     -0.00000
     12       7.3428     -0.00000
     13       8.7913      0.00000
     14       9.7206      0.00000
     15       9.9658      0.00000
     16      11.2235      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6647      1.00000
      2      -7.6670      1.00000
      3      -6.3030      1.00000
      4      -4.4642      1.00000
      5      -1.9517      1.00000
      6       0.7162      1.00000
      7       3.7657     -0.00082
      8       5.0187     -0.00000
      9       6.0042     -0.00000
     10       6.7067     -0.00000
     11       7.1860     -0.00000
     12       7.3428     -0.00000
     13       8.7913      0.00000
     14       9.7206      0.00000
     15       9.9658      0.00000
     16      10.8773      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6647      1.00000
      2      -7.6670      1.00000
      3      -6.3030      1.00000
      4      -4.4642      1.00000
      5      -1.9517      1.00000
      6       0.7162      1.00000
      7       3.7657     -0.00082
      8       5.0187     -0.00000
      9       6.0042     -0.00000
     10       6.7067     -0.00000
     11       7.1860     -0.00000
     12       7.3428     -0.00000
     13       8.7913      0.00000
     14       9.7206      0.00000
     15       9.9658      0.00000
     16      10.8775      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9264      1.00000
      2      -5.9220      1.00000
      3      -4.5514      1.00000
      4      -2.7187      1.00000
      5      -0.2706      1.00000
      6       1.1886      1.00000
      7       2.1181      1.00000
      8       2.8817      1.01280
      9       3.7961     -0.00040
     10       5.4577     -0.00000
     11       5.7285     -0.00000
     12       7.7304     -0.00000
     13       8.1955     -0.00000
     14       8.6825     -0.00000
     15       9.9685      0.00000
     16      10.9972      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9264      1.00000
      2      -5.9220      1.00000
      3      -4.5514      1.00000
      4      -2.7187      1.00000
      5      -0.2706      1.00000
      6       1.1886      1.00000
      7       2.1181      1.00000
      8       2.8817      1.01280
      9       3.7961     -0.00040
     10       5.4577     -0.00000
     11       5.7285     -0.00000
     12       7.7304     -0.00000
     13       8.1955     -0.00000
     14       8.6825     -0.00000
     15       9.9671      0.00000
     16      10.9459      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9264      1.00000
      2      -5.9220      1.00000
      3      -4.5514      1.00000
      4      -2.7187      1.00000
      5      -0.2706      1.00000
      6       1.1886      1.00000
      7       2.1181      1.00000
      8       2.8817      1.01280
      9       3.7961     -0.00040
     10       5.4577     -0.00000
     11       5.7285     -0.00000
     12       7.7304     -0.00000
     13       8.1955     -0.00000
     14       8.6825     -0.00000
     15       9.9668      0.00000
     16      10.9003      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6854      1.00000
      2      -3.6759      1.00000
      3      -2.3190      1.00000
      4      -1.9538      1.00000
      5      -1.0436      1.00000
      6      -0.5295      1.00000
      7       0.5955      1.00000
      8       2.1830      1.00000
      9       2.5842      1.00001
     10       4.6680     -0.00000
     11       4.8772     -0.00000
     12       7.1621     -0.00000
     13       7.6580     -0.00000
     14       9.7898      0.00000
     15       9.9905      0.00000
     16      10.5009      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6854      1.00000
      2      -3.6759      1.00000
      3      -2.3190      1.00000
      4      -1.9538      1.00000
      5      -1.0436      1.00000
      6      -0.5295      1.00000
      7       0.5955      1.00000
      8       2.1830      1.00000
      9       2.5842      1.00001
     10       4.6680     -0.00000
     11       4.8772     -0.00000
     12       7.1621     -0.00000
     13       7.6580     -0.00000
     14       9.7894      0.00000
     15       9.9915      0.00000
     16      10.5074      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6854      1.00000
      2      -3.6759      1.00000
      3      -2.3190      1.00000
      4      -1.9538      1.00000
      5      -1.0436      1.00000
      6      -0.5295      1.00000
      7       0.5955      1.00000
      8       2.1830      1.00000
      9       2.5842      1.00001
     10       4.6680     -0.00000
     11       4.8772     -0.00000
     12       7.1621     -0.00000
     13       7.6580     -0.00000
     14       9.7896      0.00000
     15       9.9876      0.00000
     16      10.5070      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1517      1.00000
      2      -9.1591      1.00000
      3      -7.8025      1.00000
      4      -5.9696      1.00000
      5      -3.4727      1.00000
      6      -0.7546      1.00000
      7       2.5293      1.00000
      8       5.3066     -0.00000
      9       5.9763     -0.00000
     10       8.4872     -0.00000
     11       8.5537     -0.00000
     12      10.9668      0.00000
     13      11.0126      0.00000
     14      11.5588      0.00000
     15      11.7321      0.00000
     16      12.6137      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1517      1.00000
      2      -9.1591      1.00000
      3      -7.8025      1.00000
      4      -5.9696      1.00000
      5      -3.4727      1.00000
      6      -0.7546      1.00000
      7       2.5293      1.00000
      8       5.3066     -0.00000
      9       5.9763     -0.00000
     10       8.4872     -0.00000
     11       8.5537     -0.00000
     12      10.9667      0.00000
     13      11.0127      0.00000
     14      11.5594      0.00000
     15      11.7344      0.00000
     16      12.5867      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1517      1.00000
      2      -9.1591      1.00000
      3      -7.8025      1.00000
      4      -5.9696      1.00000
      5      -3.4727      1.00000
      6      -0.7546      1.00000
      7       2.5293      1.00000
      8       5.3066     -0.00000
      9       5.9763     -0.00000
     10       8.4872     -0.00000
     11       8.5537     -0.00000
     12      10.9668      0.00000
     13      11.0127      0.00000
     14      11.5597      0.00000
     15      11.7370      0.00000
     16      12.5980      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1605      1.00000
      2      -8.1647      1.00000
      3      -6.8031      1.00000
      4      -4.9657      1.00000
      5      -2.4557      1.00000
      6       0.2348      1.00000
      7       3.4536     -0.02660
      8       5.9982     -0.00000
      9       6.7210     -0.00000
     10       7.2803     -0.00000
     11       7.9530     -0.00000
     12       8.9582      0.00000
     13       9.1824      0.00000
     14       9.5910      0.00000
     15       9.8105      0.00000
     16      10.2784      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1605      1.00000
      2      -8.1647      1.00000
      3      -6.8031      1.00000
      4      -4.9657      1.00000
      5      -2.4557      1.00000
      6       0.2348      1.00000
      7       3.4536     -0.02660
      8       5.9982     -0.00000
      9       6.7210     -0.00000
     10       7.2803     -0.00000
     11       7.9530     -0.00000
     12       8.9582      0.00000
     13       9.1824      0.00000
     14       9.5912      0.00000
     15       9.8105      0.00000
     16      10.2789      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1605      1.00000
      2      -8.1647      1.00000
      3      -6.8031      1.00000
      4      -4.9657      1.00000
      5      -2.4557      1.00000
      6       0.2348      1.00000
      7       3.4536     -0.02660
      8       5.9982     -0.00000
      9       6.7210     -0.00000
     10       7.2803     -0.00000
     11       7.9530     -0.00000
     12       8.9582      0.00000
     13       9.1824      0.00000
     14       9.5910      0.00000
     15       9.8106      0.00000
     16      10.2799      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1605      1.00000
      2      -8.1647      1.00000
      3      -6.8031      1.00000
      4      -4.9657      1.00000
      5      -2.4557      1.00000
      6       0.2348      1.00000
      7       3.4536     -0.02660
      8       5.9982     -0.00000
      9       6.7210     -0.00000
     10       7.2803     -0.00000
     11       7.9530     -0.00000
     12       8.9582      0.00000
     13       9.1824      0.00000
     14       9.5911      0.00000
     15       9.8105      0.00000
     16      10.2782      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1605      1.00000
      2      -8.1647      1.00000
      3      -6.8031      1.00000
      4      -4.9657      1.00000
      5      -2.4557      1.00000
      6       0.2348      1.00000
      7       3.4536     -0.02660
      8       5.9982     -0.00000
      9       6.7210     -0.00000
     10       7.2803     -0.00000
     11       7.9530     -0.00000
     12       8.9582      0.00000
     13       9.1824      0.00000
     14       9.5911      0.00000
     15       9.8105      0.00000
     16      10.2817      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1605      1.00000
      2      -8.1647      1.00000
      3      -6.8031      1.00000
      4      -4.9657      1.00000
      5      -2.4557      1.00000
      6       0.2348      1.00000
      7       3.4536     -0.02660
      8       5.9982     -0.00000
      9       6.7210     -0.00000
     10       7.2803     -0.00000
     11       7.9530     -0.00000
     12       8.9582      0.00000
     13       9.1824      0.00000
     14       9.5910      0.00000
     15       9.8105      0.00000
     16      10.2784      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6717      1.00000
      2      -6.6705      1.00000
      3      -5.3021      1.00000
      4      -3.4641      1.00000
      5      -0.9606      1.00000
      6       1.6230      1.00000
      7       3.1749      0.79605
      8       4.2548     -0.00000
      9       5.1567     -0.00000
     10       5.6272     -0.00000
     11       7.1485     -0.00000
     12       7.4984     -0.00000
     13       8.0385     -0.00000
     14       8.4895     -0.00000
     15       9.0549      0.00000
     16       9.6592      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6717      1.00000
      2      -6.6705      1.00000
      3      -5.3021      1.00000
      4      -3.4641      1.00000
      5      -0.9606      1.00000
      6       1.6230      1.00000
      7       3.1749      0.79605
      8       4.2548     -0.00000
      9       5.1567     -0.00000
     10       5.6272     -0.00000
     11       7.1485     -0.00000
     12       7.4984     -0.00000
     13       8.0385     -0.00000
     14       8.4895     -0.00000
     15       9.0549      0.00000
     16       9.6589      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6717      1.00000
      2      -6.6705      1.00000
      3      -5.3021      1.00000
      4      -3.4641      1.00000
      5      -0.9606      1.00000
      6       1.6230      1.00000
      7       3.1749      0.79605
      8       4.2548     -0.00000
      9       5.1567     -0.00000
     10       5.6272     -0.00000
     11       7.1485     -0.00000
     12       7.4984     -0.00000
     13       8.0385     -0.00000
     14       8.4895     -0.00000
     15       9.0549      0.00000
     16       9.6590      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6717      1.00000
      2      -6.6705      1.00000
      3      -5.3021      1.00000
      4      -3.4641      1.00000
      5      -0.9606      1.00000
      6       1.6230      1.00000
      7       3.1749      0.79605
      8       4.2548     -0.00000
      9       5.1567     -0.00000
     10       5.6272     -0.00000
     11       7.1485     -0.00000
     12       7.4984     -0.00000
     13       8.0385     -0.00000
     14       8.4895     -0.00000
     15       9.0549      0.00000
     16       9.6590      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6717      1.00000
      2      -6.6705      1.00000
      3      -5.3021      1.00000
      4      -3.4641      1.00000
      5      -0.9606      1.00000
      6       1.6230      1.00000
      7       3.1749      0.79605
      8       4.2548     -0.00000
      9       5.1567     -0.00000
     10       5.6272     -0.00000
     11       7.1485     -0.00000
     12       7.4984     -0.00000
     13       8.0385     -0.00000
     14       8.4895     -0.00000
     15       9.0549      0.00000
     16       9.6606      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6717      1.00000
      2      -6.6705      1.00000
      3      -5.3021      1.00000
      4      -3.4641      1.00000
      5      -0.9606      1.00000
      6       1.6230      1.00000
      7       3.1749      0.79605
      8       4.2548     -0.00000
      9       5.1567     -0.00000
     10       5.6272     -0.00000
     11       7.1485     -0.00000
     12       7.4984     -0.00000
     13       8.0385     -0.00000
     14       8.4895     -0.00000
     15       9.0549      0.00000
     16       9.6604      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6812      1.00000
      2      -4.6736      1.00000
      3      -3.3032      1.00000
      4      -1.5017      1.00000
      5      -0.2624      1.00000
      6       0.4998      1.00000
      7       1.3506      1.00000
      8       2.4358      1.00000
      9       3.7921     -0.00044
     10       4.0828     -0.00000
     11       6.2564     -0.00000
     12       6.7288     -0.00000
     13       7.7142     -0.00000
     14       8.4699     -0.00000
     15       8.9718      0.00000
     16       9.6494      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6812      1.00000
      2      -4.6736      1.00000
      3      -3.3032      1.00000
      4      -1.5017      1.00000
      5      -0.2624      1.00000
      6       0.4998      1.00000
      7       1.3506      1.00000
      8       2.4358      1.00000
      9       3.7921     -0.00044
     10       4.0828     -0.00000
     11       6.2564     -0.00000
     12       6.7288     -0.00000
     13       7.7141     -0.00000
     14       8.4657     -0.00000
     15       9.0562      0.00000
     16       9.7128      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6812      1.00000
      2      -4.6736      1.00000
      3      -3.3032      1.00000
      4      -1.5017      1.00000
      5      -0.2624      1.00000
      6       0.4998      1.00000
      7       1.3506      1.00000
      8       2.4358      1.00000
      9       3.7921     -0.00044
     10       4.0828     -0.00000
     11       6.2564     -0.00000
     12       6.7288     -0.00000
     13       7.7142     -0.00000
     14       8.4655     -0.00000
     15       8.9621      0.00000
     16       9.3931      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6812      1.00000
      2      -4.6736      1.00000
      3      -3.3032      1.00000
      4      -1.5017      1.00000
      5      -0.2624      1.00000
      6       0.4998      1.00000
      7       1.3506      1.00000
      8       2.4358      1.00000
      9       3.7921     -0.00044
     10       4.0828     -0.00000
     11       6.2564     -0.00000
     12       6.7288     -0.00000
     13       7.7142     -0.00000
     14       8.4662     -0.00000
     15       8.9620      0.00000
     16       9.5441      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6812      1.00000
      2      -4.6736      1.00000
      3      -3.3032      1.00000
      4      -1.5017      1.00000
      5      -0.2624      1.00000
      6       0.4998      1.00000
      7       1.3506      1.00000
      8       2.4358      1.00000
      9       3.7921     -0.00044
     10       4.0828     -0.00000
     11       6.2564     -0.00000
     12       6.7288     -0.00000
     13       7.7142     -0.00000
     14       8.4657     -0.00000
     15       8.9647      0.00000
     16       9.4311      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6812      1.00000
      2      -4.6736      1.00000
      3      -3.3032      1.00000
      4      -1.5017      1.00000
      5      -0.2624      1.00000
      6       0.4998      1.00000
      7       1.3506      1.00000
      8       2.4358      1.00000
      9       3.7921     -0.00044
     10       4.0828     -0.00000
     11       6.2564     -0.00000
     12       6.7288     -0.00000
     13       7.7142     -0.00000
     14       8.4655     -0.00000
     15       8.9621      0.00000
     16       9.3882      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.2014      1.00000
      2      -3.1784      1.00000
      3      -2.1930      1.00000
      4      -2.1848      1.00000
      5      -1.0599      1.00000
      6      -0.6707      1.00000
      7       0.8122      1.00000
      8       1.5726      1.00000
      9       3.5947     -0.01765
     10       3.7498     -0.00118
     11       5.8264     -0.00000
     12       6.2209     -0.00000
     13       7.3720     -0.00000
     14       8.2019     -0.00000
     15       9.0448      0.00000
     16       9.3200      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2014      1.00000
      2      -3.1784      1.00000
      3      -2.1930      1.00000
      4      -2.1848      1.00000
      5      -1.0599      1.00000
      6      -0.6707      1.00000
      7       0.8122      1.00000
      8       1.5726      1.00000
      9       3.5947     -0.01765
     10       3.7498     -0.00118
     11       5.8264     -0.00000
     12       6.2209     -0.00000
     13       7.3720     -0.00000
     14       8.2019     -0.00000
     15       9.0446      0.00000
     16       9.3096      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2014      1.00000
      2      -3.1784      1.00000
      3      -2.1930      1.00000
      4      -2.1848      1.00000
      5      -1.0599      1.00000
      6      -0.6707      1.00000
      7       0.8122      1.00000
      8       1.5726      1.00000
      9       3.5947     -0.01765
     10       3.7498     -0.00118
     11       5.8264     -0.00000
     12       6.2209     -0.00000
     13       7.3720     -0.00000
     14       8.2019     -0.00000
     15       9.0446      0.00000
     16       9.3135      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9198      1.00000
      2      -6.9199      1.00000
      3      -5.5524      1.00000
      4      -3.7140      1.00000
      5      -1.2037      1.00000
      6       1.4335      1.00000
      7       4.3375     -0.00000
      8       5.4581     -0.00000
      9       5.8642     -0.00000
     10       6.5199     -0.00000
     11       6.8390     -0.00000
     12       7.3030     -0.00000
     13       7.7884     -0.00000
     14       7.8906     -0.00000
     15       8.0347     -0.00000
     16       9.4220      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9198      1.00000
      2      -6.9199      1.00000
      3      -5.5524      1.00000
      4      -3.7140      1.00000
      5      -1.2037      1.00000
      6       1.4335      1.00000
      7       4.3375     -0.00000
      8       5.4581     -0.00000
      9       5.8642     -0.00000
     10       6.5199     -0.00000
     11       6.8390     -0.00000
     12       7.3030     -0.00000
     13       7.7884     -0.00000
     14       7.8906     -0.00000
     15       8.0346     -0.00000
     16       9.5124      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9198      1.00000
      2      -6.9199      1.00000
      3      -5.5524      1.00000
      4      -3.7140      1.00000
      5      -1.2037      1.00000
      6       1.4335      1.00000
      7       4.3375     -0.00000
      8       5.4581     -0.00000
      9       5.8642     -0.00000
     10       6.5199     -0.00000
     11       6.8390     -0.00000
     12       7.3030     -0.00000
     13       7.7884     -0.00000
     14       7.8906     -0.00000
     15       8.0347     -0.00000
     16       9.4316      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1783      1.00000
      2      -5.1732      1.00000
      3      -3.8010      1.00000
      4      -1.9774      1.00000
      5       0.4436      1.00000
      6       1.9163      1.00000
      7       2.7944      1.00291
      8       3.5381     -0.03031
      9       4.4561     -0.00000
     10       4.6090     -0.00000
     11       5.5198     -0.00000
     12       6.0659     -0.00000
     13       6.6721     -0.00000
     14       7.1769     -0.00000
     15       8.4672     -0.00000
     16       8.8412      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1783      1.00000
      2      -5.1732      1.00000
      3      -3.8010      1.00000
      4      -1.9774      1.00000
      5       0.4436      1.00000
      6       1.9163      1.00000
      7       2.7944      1.00291
      8       3.5381     -0.03031
      9       4.4561     -0.00000
     10       4.6090     -0.00000
     11       5.5198     -0.00000
     12       6.0659     -0.00000
     13       6.6720     -0.00000
     14       7.1769     -0.00000
     15       8.4603     -0.00000
     16       8.8377      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1783      1.00000
      2      -5.1732      1.00000
      3      -3.8010      1.00000
      4      -1.9774      1.00000
      5       0.4436      1.00000
      6       1.9163      1.00000
      7       2.7944      1.00291
      8       3.5381     -0.03031
      9       4.4561     -0.00000
     10       4.6090     -0.00000
     11       5.5198     -0.00000
     12       6.0659     -0.00000
     13       6.6721     -0.00000
     14       7.1769     -0.00000
     15       8.4557     -0.00000
     16       8.8207      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1783      1.00000
      2      -5.1732      1.00000
      3      -3.8010      1.00000
      4      -1.9774      1.00000
      5       0.4436      1.00000
      6       1.9163      1.00000
      7       2.7944      1.00291
      8       3.5381     -0.03031
      9       4.4561     -0.00000
     10       4.6090     -0.00000
     11       5.5198     -0.00000
     12       6.0659     -0.00000
     13       6.6721     -0.00000
     14       7.1769     -0.00000
     15       8.4605     -0.00000
     16       8.8349      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1783      1.00000
      2      -5.1732      1.00000
      3      -3.8010      1.00000
      4      -1.9774      1.00000
      5       0.4436      1.00000
      6       1.9163      1.00000
      7       2.7944      1.00291
      8       3.5381     -0.03031
      9       4.4561     -0.00000
     10       4.6090     -0.00000
     11       5.5198     -0.00000
     12       6.0659     -0.00000
     13       6.6721     -0.00000
     14       7.1769     -0.00000
     15       8.4570     -0.00000
     16       8.8532      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1783      1.00000
      2      -5.1732      1.00000
      3      -3.8010      1.00000
      4      -1.9774      1.00000
      5       0.4436      1.00000
      6       1.9163      1.00000
      7       2.7944      1.00291
      8       3.5381     -0.03031
      9       4.4561     -0.00000
     10       4.6090     -0.00000
     11       5.5198     -0.00000
     12       6.0659     -0.00000
     13       6.6721     -0.00000
     14       7.1769     -0.00000
     15       8.5500     -0.00000
     16       9.0669      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9328      1.00000
      2      -2.9280      1.00000
      3      -1.5768      1.00000
      4      -1.2012      1.00000
      5      -0.3115      1.00000
      6       0.1886      1.00000
      7       1.3220      1.00000
      8       2.8097      1.00392
      9       3.1737      0.80046
     10       4.0825     -0.00000
     11       4.8497     -0.00000
     12       5.6144     -0.00000
     13       5.9081     -0.00000
     14       6.7998     -0.00000
     15       7.9219     -0.00000
     16       8.2885     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9328      1.00000
      2      -2.9280      1.00000
      3      -1.5768      1.00000
      4      -1.2012      1.00000
      5      -0.3115      1.00000
      6       0.1886      1.00000
      7       1.3220      1.00000
      8       2.8097      1.00392
      9       3.1737      0.80046
     10       4.0825     -0.00000
     11       4.8497     -0.00000
     12       5.6144     -0.00000
     13       5.9081     -0.00000
     14       6.7998     -0.00000
     15       7.9206     -0.00000
     16       8.3580     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9328      1.00000
      2      -2.9280      1.00000
      3      -1.5768      1.00000
      4      -1.2012      1.00000
      5      -0.3115      1.00000
      6       0.1886      1.00000
      7       1.3220      1.00000
      8       2.8097      1.00392
      9       3.1736      0.80047
     10       4.0825     -0.00000
     11       4.8497     -0.00000
     12       5.6144     -0.00000
     13       5.9081     -0.00000
     14       6.7998     -0.00000
     15       7.9200     -0.00000
     16       8.4016     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9328      1.00000
      2      -2.9280      1.00000
      3      -1.5768      1.00000
      4      -1.2012      1.00000
      5      -0.3115      1.00000
      6       0.1886      1.00000
      7       1.3220      1.00000
      8       2.8097      1.00392
      9       3.1737      0.80045
     10       4.0825     -0.00000
     11       4.8497     -0.00000
     12       5.6144     -0.00000
     13       5.9081     -0.00000
     14       6.7999     -0.00000
     15       7.9203     -0.00000
     16       8.3168     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9328      1.00000
      2      -2.9280      1.00000
      3      -1.5768      1.00000
      4      -1.2012      1.00000
      5      -0.3115      1.00000
      6       0.1886      1.00000
      7       1.3220      1.00000
      8       2.8098      1.00392
      9       3.1736      0.80047
     10       4.0825     -0.00000
     11       4.8497     -0.00000
     12       5.6144     -0.00000
     13       5.9081     -0.00000
     14       6.7999     -0.00000
     15       7.9228     -0.00000
     16       8.2717     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9328      1.00000
      2      -2.9280      1.00000
      3      -1.5768      1.00000
      4      -1.2012      1.00000
      5      -0.3115      1.00000
      6       0.1886      1.00000
      7       1.3220      1.00000
      8       2.8097      1.00392
      9       3.1737      0.80046
     10       4.0825     -0.00000
     11       4.8497     -0.00000
     12       5.6144     -0.00000
     13       5.9081     -0.00000
     14       6.7998     -0.00000
     15       7.9210     -0.00000
     16       8.4257     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1804      1.00000
      2      -3.1760      1.00000
      3      -1.8126      1.00000
      4      -0.0688      1.00000
      5       1.2087      1.00000
      6       1.2220      1.00000
      7       1.7905      1.00000
      8       2.2004      1.00000
      9       2.9426      1.02586
     10       3.4591     -0.02902
     11       4.2176     -0.00000
     12       5.3040     -0.00000
     13       5.3468     -0.00000
     14       6.0083     -0.00000
     15       7.8798     -0.00000
     16       7.9856     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1804      1.00000
      2      -3.1760      1.00000
      3      -1.8126      1.00000
      4      -0.0688      1.00000
      5       1.2087      1.00000
      6       1.2220      1.00000
      7       1.7905      1.00000
      8       2.2004      1.00000
      9       2.9426      1.02586
     10       3.4591     -0.02902
     11       4.2176     -0.00000
     12       5.3040     -0.00000
     13       5.3468     -0.00000
     14       6.0083     -0.00000
     15       7.8838     -0.00000
     16       7.9174     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1804      1.00000
      2      -3.1760      1.00000
      3      -1.8126      1.00000
      4      -0.0688      1.00000
      5       1.2087      1.00000
      6       1.2220      1.00000
      7       1.7905      1.00000
      8       2.2004      1.00000
      9       2.9426      1.02586
     10       3.4591     -0.02902
     11       4.2176     -0.00000
     12       5.3040     -0.00000
     13       5.3468     -0.00000
     14       6.0083     -0.00000
     15       7.8890     -0.00000
     16       7.9234     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.7008      1.00000
      2      -1.6745      1.00000
      3      -0.7325      1.00000
      4      -0.6820      1.00000
      5       0.3913      1.00000
      6       0.7529      1.00000
      7       1.0141      1.00000
      8       1.7983      1.00000
      9       2.3236      1.00000
     10       2.5879      1.00001
     11       3.9140     -0.00001
     12       5.1982     -0.00000
     13       5.4483     -0.00000
     14       5.6007     -0.00000
     15       7.3044     -0.00000
     16       7.6352     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7008      1.00000
      2      -1.6745      1.00000
      3      -0.7325      1.00000
      4      -0.6820      1.00000
      5       0.3913      1.00000
      6       0.7529      1.00000
      7       1.0141      1.00000
      8       1.7983      1.00000
      9       2.3236      1.00000
     10       2.5879      1.00001
     11       3.9140     -0.00001
     12       5.1982     -0.00000
     13       5.4483     -0.00000
     14       5.6007     -0.00000
     15       7.3059     -0.00000
     16       7.6874     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7008      1.00000
      2      -1.6745      1.00000
      3      -0.7325      1.00000
      4      -0.6820      1.00000
      5       0.3913      1.00000
      6       0.7529      1.00000
      7       1.0141      1.00000
      8       1.7983      1.00000
      9       2.3236      1.00000
     10       2.5879      1.00001
     11       3.9140     -0.00001
     12       5.1982     -0.00000
     13       5.4483     -0.00000
     14       5.6007     -0.00000
     15       7.3045     -0.00000
     16       7.6637     -0.00000
 Fermi energy:         3.2505550254

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8947      1.00000
      2      -9.9043      1.00000
      3      -8.5515      1.00000
      4      -6.7232      1.00000
      5      -4.2411      1.00000
      6      -1.5051      1.00000
      7       1.7798      1.00000
      8       4.6626     -0.00000
      9       5.3566     -0.00000
     10       7.9088     -0.00000
     11       8.0045     -0.00000
     12      11.8857      0.00000
     13      12.2066      0.00000
     14      16.0546      0.00000
     15      16.1114      0.00000
     16      16.3139      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6470      1.00000
      2      -9.6559      1.00000
      3      -8.3018      1.00000
      4      -6.4719      1.00000
      5      -3.9845      1.00000
      6      -1.2544      1.00000
      7       2.0339      1.00000
      8       4.8808     -0.00000
      9       5.5643     -0.00000
     10       8.1082     -0.00000
     11       8.2001     -0.00000
     12      12.0235      0.00000
     13      12.3019      0.00000
     14      12.8233      0.00000
     15      13.6315      0.00000
     16      14.2760      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6470      1.00000
      2      -9.6559      1.00000
      3      -8.3018      1.00000
      4      -6.4719      1.00000
      5      -3.9845      1.00000
      6      -1.2544      1.00000
      7       2.0339      1.00000
      8       4.8808     -0.00000
      9       5.5643     -0.00000
     10       8.1082     -0.00000
     11       8.2001     -0.00000
     12      12.0235      0.00000
     13      12.3019      0.00000
     14      12.8233      0.00000
     15      13.6314      0.00000
     16      14.1841      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6470      1.00000
      2      -9.6559      1.00000
      3      -8.3018      1.00000
      4      -6.4719      1.00000
      5      -3.9845      1.00000
      6      -1.2544      1.00000
      7       2.0339      1.00000
      8       4.8808     -0.00000
      9       5.5643     -0.00000
     10       8.1082     -0.00000
     11       8.2001     -0.00000
     12      12.0235      0.00000
     13      12.3019      0.00000
     14      12.8233      0.00000
     15      13.6314      0.00000
     16      14.2064      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9040      1.00000
      2      -8.9106      1.00000
      3      -7.5527      1.00000
      4      -5.7185      1.00000
      5      -3.2175      1.00000
      6      -0.5058      1.00000
      7       2.7687      1.00172
      8       5.5065     -0.00000
      9       6.1780     -0.00000
     10       8.3817     -0.00000
     11       8.7448      0.00000
     12       9.2792      0.00000
     13       9.7555      0.00000
     14      10.8300      0.00000
     15      12.2722      0.00000
     16      12.6466      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9040      1.00000
      2      -8.9106      1.00000
      3      -7.5527      1.00000
      4      -5.7185      1.00000
      5      -3.2175      1.00000
      6      -0.5058      1.00000
      7       2.7687      1.00172
      8       5.5065     -0.00000
      9       6.1780     -0.00000
     10       8.3817     -0.00000
     11       8.7448      0.00000
     12       9.2792      0.00000
     13       9.7555      0.00000
     14      10.8300      0.00000
     15      12.2698      0.00000
     16      12.6252      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9040      1.00000
      2      -8.9106      1.00000
      3      -7.5527      1.00000
      4      -5.7185      1.00000
      5      -3.2175      1.00000
      6      -0.5058      1.00000
      7       2.7687      1.00172
      8       5.5065     -0.00000
      9       6.1780     -0.00000
     10       8.3817     -0.00000
     11       8.7448      0.00000
     12       9.2792      0.00000
     13       9.7555      0.00000
     14      10.8300      0.00000
     15      12.2703      0.00000
     16      12.6245      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6647      1.00000
      2      -7.6670      1.00000
      3      -6.3030      1.00000
      4      -4.4642      1.00000
      5      -1.9517      1.00000
      6       0.7162      1.00000
      7       3.7657     -0.00082
      8       5.0187     -0.00000
      9       6.0042     -0.00000
     10       6.7067     -0.00000
     11       7.1860     -0.00000
     12       7.3428     -0.00000
     13       8.7913      0.00000
     14       9.7206      0.00000
     15       9.9658      0.00000
     16      10.8777      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6647      1.00000
      2      -7.6670      1.00000
      3      -6.3030      1.00000
      4      -4.4642      1.00000
      5      -1.9517      1.00000
      6       0.7162      1.00000
      7       3.7657     -0.00082
      8       5.0187     -0.00000
      9       6.0042     -0.00000
     10       6.7067     -0.00000
     11       7.1860     -0.00000
     12       7.3428     -0.00000
     13       8.7913      0.00000
     14       9.7206      0.00000
     15       9.9658      0.00000
     16      10.8773      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6647      1.00000
      2      -7.6670      1.00000
      3      -6.3030      1.00000
      4      -4.4642      1.00000
      5      -1.9517      1.00000
      6       0.7162      1.00000
      7       3.7657     -0.00082
      8       5.0187     -0.00000
      9       6.0042     -0.00000
     10       6.7067     -0.00000
     11       7.1860     -0.00000
     12       7.3428     -0.00000
     13       8.7913      0.00000
     14       9.7206      0.00000
     15       9.9658      0.00000
     16      10.8774      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9264      1.00000
      2      -5.9220      1.00000
      3      -4.5514      1.00000
      4      -2.7187      1.00000
      5      -0.2706      1.00000
      6       1.1886      1.00000
      7       2.1181      1.00000
      8       2.8817      1.01280
      9       3.7961     -0.00040
     10       5.4577     -0.00000
     11       5.7285     -0.00000
     12       7.7304     -0.00000
     13       8.1954     -0.00000
     14       8.6825     -0.00000
     15       9.9668      0.00000
     16      10.9005      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9264      1.00000
      2      -5.9220      1.00000
      3      -4.5514      1.00000
      4      -2.7187      1.00000
      5      -0.2706      1.00000
      6       1.1886      1.00000
      7       2.1181      1.00000
      8       2.8817      1.01280
      9       3.7961     -0.00040
     10       5.4577     -0.00000
     11       5.7285     -0.00000
     12       7.7304     -0.00000
     13       8.1955     -0.00000
     14       8.6825     -0.00000
     15       9.9669      0.00000
     16      10.9153      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9264      1.00000
      2      -5.9220      1.00000
      3      -4.5514      1.00000
      4      -2.7187      1.00000
      5      -0.2706      1.00000
      6       1.1886      1.00000
      7       2.1181      1.00000
      8       2.8817      1.01280
      9       3.7961     -0.00040
     10       5.4577     -0.00000
     11       5.7285     -0.00000
     12       7.7304     -0.00000
     13       8.1955     -0.00000
     14       8.6825     -0.00000
     15       9.9668      0.00000
     16      10.9393      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6854      1.00000
      2      -3.6759      1.00000
      3      -2.3190      1.00000
      4      -1.9538      1.00000
      5      -1.0436      1.00000
      6      -0.5295      1.00000
      7       0.5955      1.00000
      8       2.1830      1.00000
      9       2.5842      1.00001
     10       4.6680     -0.00000
     11       4.8772     -0.00000
     12       7.1621     -0.00000
     13       7.6580     -0.00000
     14       9.7894      0.00000
     15       9.9919      0.00000
     16      10.5015      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6854      1.00000
      2      -3.6759      1.00000
      3      -2.3190      1.00000
      4      -1.9538      1.00000
      5      -1.0436      1.00000
      6      -0.5295      1.00000
      7       0.5955      1.00000
      8       2.1830      1.00000
      9       2.5842      1.00001
     10       4.6680     -0.00000
     11       4.8772     -0.00000
     12       7.1621     -0.00000
     13       7.6580     -0.00000
     14       9.7959      0.00000
     15      10.0010      0.00000
     16      10.4502      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6854      1.00000
      2      -3.6759      1.00000
      3      -2.3190      1.00000
      4      -1.9538      1.00000
      5      -1.0436      1.00000
      6      -0.5295      1.00000
      7       0.5955      1.00000
      8       2.1830      1.00000
      9       2.5842      1.00001
     10       4.6680     -0.00000
     11       4.8772     -0.00000
     12       7.1621     -0.00000
     13       7.6580     -0.00000
     14       9.7898      0.00000
     15       9.9887      0.00000
     16      10.5034      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1517      1.00000
      2      -9.1591      1.00000
      3      -7.8025      1.00000
      4      -5.9696      1.00000
      5      -3.4727      1.00000
      6      -0.7546      1.00000
      7       2.5293      1.00000
      8       5.3066     -0.00000
      9       5.9763     -0.00000
     10       8.4872     -0.00000
     11       8.5537     -0.00000
     12      10.9668      0.00000
     13      11.0127      0.00000
     14      11.5597      0.00000
     15      11.7343      0.00000
     16      12.5810      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1517      1.00000
      2      -9.1591      1.00000
      3      -7.8025      1.00000
      4      -5.9696      1.00000
      5      -3.4727      1.00000
      6      -0.7546      1.00000
      7       2.5293      1.00000
      8       5.3066     -0.00000
      9       5.9763     -0.00000
     10       8.4872     -0.00000
     11       8.5538     -0.00000
     12      10.9667      0.00000
     13      11.0126      0.00000
     14      11.5596      0.00000
     15      11.7322      0.00000
     16      12.5873      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1517      1.00000
      2      -9.1591      1.00000
      3      -7.8025      1.00000
      4      -5.9696      1.00000
      5      -3.4727      1.00000
      6      -0.7546      1.00000
      7       2.5293      1.00000
      8       5.3066     -0.00000
      9       5.9763     -0.00000
     10       8.4872     -0.00000
     11       8.5538     -0.00000
     12      10.9668      0.00000
     13      11.0126      0.00000
     14      11.5594      0.00000
     15      11.7332      0.00000
     16      12.5684      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1605      1.00000
      2      -8.1647      1.00000
      3      -6.8031      1.00000
      4      -4.9657      1.00000
      5      -2.4557      1.00000
      6       0.2348      1.00000
      7       3.4536     -0.02660
      8       5.9982     -0.00000
      9       6.7210     -0.00000
     10       7.2803     -0.00000
     11       7.9530     -0.00000
     12       8.9582      0.00000
     13       9.1824      0.00000
     14       9.5910      0.00000
     15       9.8105      0.00000
     16      10.2922      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1605      1.00000
      2      -8.1647      1.00000
      3      -6.8031      1.00000
      4      -4.9657      1.00000
      5      -2.4557      1.00000
      6       0.2348      1.00000
      7       3.4536     -0.02660
      8       5.9982     -0.00000
      9       6.7210     -0.00000
     10       7.2803     -0.00000
     11       7.9530     -0.00000
     12       8.9582      0.00000
     13       9.1824      0.00000
     14       9.5910      0.00000
     15       9.8106      0.00000
     16      10.2907      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1605      1.00000
      2      -8.1647      1.00000
      3      -6.8031      1.00000
      4      -4.9657      1.00000
      5      -2.4557      1.00000
      6       0.2348      1.00000
      7       3.4536     -0.02660
      8       5.9982     -0.00000
      9       6.7210     -0.00000
     10       7.2803     -0.00000
     11       7.9530     -0.00000
     12       8.9582      0.00000
     13       9.1824      0.00000
     14       9.5911      0.00000
     15       9.8105      0.00000
     16      10.2810      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1605      1.00000
      2      -8.1647      1.00000
      3      -6.8031      1.00000
      4      -4.9657      1.00000
      5      -2.4557      1.00000
      6       0.2348      1.00000
      7       3.4536     -0.02660
      8       5.9982     -0.00000
      9       6.7210     -0.00000
     10       7.2803     -0.00000
     11       7.9530     -0.00000
     12       8.9582      0.00000
     13       9.1824      0.00000
     14       9.5910      0.00000
     15       9.8105      0.00000
     16      10.2790      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1605      1.00000
      2      -8.1647      1.00000
      3      -6.8031      1.00000
      4      -4.9657      1.00000
      5      -2.4557      1.00000
      6       0.2348      1.00000
      7       3.4536     -0.02660
      8       5.9982     -0.00000
      9       6.7210     -0.00000
     10       7.2803     -0.00000
     11       7.9530     -0.00000
     12       8.9582      0.00000
     13       9.1824      0.00000
     14       9.5910      0.00000
     15       9.8105      0.00000
     16      10.2781      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1605      1.00000
      2      -8.1647      1.00000
      3      -6.8031      1.00000
      4      -4.9657      1.00000
      5      -2.4557      1.00000
      6       0.2348      1.00000
      7       3.4536     -0.02660
      8       5.9982     -0.00000
      9       6.7210     -0.00000
     10       7.2803     -0.00000
     11       7.9530     -0.00000
     12       8.9582      0.00000
     13       9.1824      0.00000
     14       9.5910      0.00000
     15       9.8105      0.00000
     16      10.2788      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6717      1.00000
      2      -6.6705      1.00000
      3      -5.3021      1.00000
      4      -3.4641      1.00000
      5      -0.9606      1.00000
      6       1.6230      1.00000
      7       3.1749      0.79605
      8       4.2548     -0.00000
      9       5.1567     -0.00000
     10       5.6272     -0.00000
     11       7.1485     -0.00000
     12       7.4984     -0.00000
     13       8.0385     -0.00000
     14       8.4895     -0.00000
     15       9.0549      0.00000
     16       9.6592      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6717      1.00000
      2      -6.6705      1.00000
      3      -5.3021      1.00000
      4      -3.4641      1.00000
      5      -0.9606      1.00000
      6       1.6230      1.00000
      7       3.1749      0.79605
      8       4.2548     -0.00000
      9       5.1567     -0.00000
     10       5.6272     -0.00000
     11       7.1485     -0.00000
     12       7.4984     -0.00000
     13       8.0385     -0.00000
     14       8.4895     -0.00000
     15       9.0549      0.00000
     16       9.6636      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6717      1.00000
      2      -6.6705      1.00000
      3      -5.3021      1.00000
      4      -3.4641      1.00000
      5      -0.9606      1.00000
      6       1.6230      1.00000
      7       3.1749      0.79605
      8       4.2548     -0.00000
      9       5.1567     -0.00000
     10       5.6272     -0.00000
     11       7.1485     -0.00000
     12       7.4984     -0.00000
     13       8.0385     -0.00000
     14       8.4895     -0.00000
     15       9.0549      0.00000
     16       9.6590      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6717      1.00000
      2      -6.6705      1.00000
      3      -5.3021      1.00000
      4      -3.4641      1.00000
      5      -0.9606      1.00000
      6       1.6230      1.00000
      7       3.1749      0.79605
      8       4.2548     -0.00000
      9       5.1567     -0.00000
     10       5.6272     -0.00000
     11       7.1485     -0.00000
     12       7.4984     -0.00000
     13       8.0385     -0.00000
     14       8.4895     -0.00000
     15       9.0549      0.00000
     16       9.6594      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6717      1.00000
      2      -6.6705      1.00000
      3      -5.3021      1.00000
      4      -3.4641      1.00000
      5      -0.9606      1.00000
      6       1.6230      1.00000
      7       3.1749      0.79605
      8       4.2548     -0.00000
      9       5.1567     -0.00000
     10       5.6272     -0.00000
     11       7.1485     -0.00000
     12       7.4984     -0.00000
     13       8.0385     -0.00000
     14       8.4895     -0.00000
     15       9.0549      0.00000
     16       9.6592      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6717      1.00000
      2      -6.6705      1.00000
      3      -5.3021      1.00000
      4      -3.4641      1.00000
      5      -0.9606      1.00000
      6       1.6230      1.00000
      7       3.1749      0.79605
      8       4.2548     -0.00000
      9       5.1567     -0.00000
     10       5.6272     -0.00000
     11       7.1485     -0.00000
     12       7.4984     -0.00000
     13       8.0385     -0.00000
     14       8.4895     -0.00000
     15       9.0549      0.00000
     16       9.6601      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6812      1.00000
      2      -4.6736      1.00000
      3      -3.3032      1.00000
      4      -1.5017      1.00000
      5      -0.2624      1.00000
      6       0.4998      1.00000
      7       1.3506      1.00000
      8       2.4358      1.00000
      9       3.7921     -0.00044
     10       4.0828     -0.00000
     11       6.2564     -0.00000
     12       6.7288     -0.00000
     13       7.7142     -0.00000
     14       8.4657     -0.00000
     15       8.9633      0.00000
     16       9.4352      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6812      1.00000
      2      -4.6736      1.00000
      3      -3.3032      1.00000
      4      -1.5017      1.00000
      5      -0.2624      1.00000
      6       0.4998      1.00000
      7       1.3506      1.00000
      8       2.4358      1.00000
      9       3.7921     -0.00044
     10       4.0828     -0.00000
     11       6.2564     -0.00000
     12       6.7288     -0.00000
     13       7.7142     -0.00000
     14       8.4663     -0.00000
     15       8.9675      0.00000
     16       9.6802      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6812      1.00000
      2      -4.6736      1.00000
      3      -3.3032      1.00000
      4      -1.5017      1.00000
      5      -0.2624      1.00000
      6       0.4998      1.00000
      7       1.3506      1.00000
      8       2.4358      1.00000
      9       3.7921     -0.00044
     10       4.0828     -0.00000
     11       6.2564     -0.00000
     12       6.7288     -0.00000
     13       7.7142     -0.00000
     14       8.4656     -0.00000
     15       8.9622      0.00000
     16       9.3917      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6812      1.00000
      2      -4.6736      1.00000
      3      -3.3032      1.00000
      4      -1.5017      1.00000
      5      -0.2624      1.00000
      6       0.4998      1.00000
      7       1.3506      1.00000
      8       2.4358      1.00000
      9       3.7921     -0.00044
     10       4.0828     -0.00000
     11       6.2564     -0.00000
     12       6.7288     -0.00000
     13       7.7142     -0.00000
     14       8.4655     -0.00000
     15       8.9624      0.00000
     16       9.3883      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6812      1.00000
      2      -4.6736      1.00000
      3      -3.3032      1.00000
      4      -1.5017      1.00000
      5      -0.2624      1.00000
      6       0.4998      1.00000
      7       1.3506      1.00000
      8       2.4358      1.00000
      9       3.7921     -0.00044
     10       4.0828     -0.00000
     11       6.2564     -0.00000
     12       6.7288     -0.00000
     13       7.7142     -0.00000
     14       8.4655     -0.00000
     15       8.9625      0.00000
     16       9.4285      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6812      1.00000
      2      -4.6736      1.00000
      3      -3.3032      1.00000
      4      -1.5017      1.00000
      5      -0.2624      1.00000
      6       0.4998      1.00000
      7       1.3506      1.00000
      8       2.4358      1.00000
      9       3.7921     -0.00044
     10       4.0828     -0.00000
     11       6.2564     -0.00000
     12       6.7288     -0.00000
     13       7.7142     -0.00000
     14       8.4656     -0.00000
     15       8.9626      0.00000
     16       9.6403      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.2014      1.00000
      2      -3.1784      1.00000
      3      -2.1930      1.00000
      4      -2.1848      1.00000
      5      -1.0599      1.00000
      6      -0.6707      1.00000
      7       0.8122      1.00000
      8       1.5726      1.00000
      9       3.5947     -0.01765
     10       3.7498     -0.00118
     11       5.8264     -0.00000
     12       6.2209     -0.00000
     13       7.3720     -0.00000
     14       8.2019     -0.00000
     15       9.0448      0.00000
     16       9.3111      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2014      1.00000
      2      -3.1784      1.00000
      3      -2.1930      1.00000
      4      -2.1848      1.00000
      5      -1.0599      1.00000
      6      -0.6707      1.00000
      7       0.8122      1.00000
      8       1.5726      1.00000
      9       3.5947     -0.01765
     10       3.7498     -0.00118
     11       5.8264     -0.00000
     12       6.2209     -0.00000
     13       7.3720     -0.00000
     14       8.2019     -0.00000
     15       9.0445      0.00000
     16       9.3104      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2014      1.00000
      2      -3.1784      1.00000
      3      -2.1930      1.00000
      4      -2.1848      1.00000
      5      -1.0599      1.00000
      6      -0.6707      1.00000
      7       0.8122      1.00000
      8       1.5726      1.00000
      9       3.5947     -0.01765
     10       3.7498     -0.00118
     11       5.8264     -0.00000
     12       6.2209     -0.00000
     13       7.3720     -0.00000
     14       8.2019     -0.00000
     15       9.0445      0.00000
     16       9.3093      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9198      1.00000
      2      -6.9199      1.00000
      3      -5.5524      1.00000
      4      -3.7140      1.00000
      5      -1.2037      1.00000
      6       1.4335      1.00000
      7       4.3375     -0.00000
      8       5.4581     -0.00000
      9       5.8642     -0.00000
     10       6.5199     -0.00000
     11       6.8390     -0.00000
     12       7.3030     -0.00000
     13       7.7884     -0.00000
     14       7.8906     -0.00000
     15       8.0347     -0.00000
     16       9.6622      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9198      1.00000
      2      -6.9199      1.00000
      3      -5.5524      1.00000
      4      -3.7140      1.00000
      5      -1.2037      1.00000
      6       1.4335      1.00000
      7       4.3375     -0.00000
      8       5.4581     -0.00000
      9       5.8642     -0.00000
     10       6.5199     -0.00000
     11       6.8390     -0.00000
     12       7.3030     -0.00000
     13       7.7884     -0.00000
     14       7.8906     -0.00000
     15       8.0346     -0.00000
     16       9.6654      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9198      1.00000
      2      -6.9199      1.00000
      3      -5.5524      1.00000
      4      -3.7140      1.00000
      5      -1.2037      1.00000
      6       1.4335      1.00000
      7       4.3375     -0.00000
      8       5.4581     -0.00000
      9       5.8642     -0.00000
     10       6.5199     -0.00000
     11       6.8390     -0.00000
     12       7.3030     -0.00000
     13       7.7884     -0.00000
     14       7.8906     -0.00000
     15       8.0347     -0.00000
     16       9.4507      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1783      1.00000
      2      -5.1732      1.00000
      3      -3.8010      1.00000
      4      -1.9774      1.00000
      5       0.4436      1.00000
      6       1.9163      1.00000
      7       2.7944      1.00291
      8       3.5381     -0.03031
      9       4.4561     -0.00000
     10       4.6090     -0.00000
     11       5.5198     -0.00000
     12       6.0659     -0.00000
     13       6.6720     -0.00000
     14       7.1769     -0.00000
     15       8.4550     -0.00000
     16       8.8281      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1783      1.00000
      2      -5.1732      1.00000
      3      -3.8010      1.00000
      4      -1.9774      1.00000
      5       0.4436      1.00000
      6       1.9163      1.00000
      7       2.7944      1.00291
      8       3.5381     -0.03031
      9       4.4561     -0.00000
     10       4.6090     -0.00000
     11       5.5198     -0.00000
     12       6.0659     -0.00000
     13       6.6720     -0.00000
     14       7.1769     -0.00000
     15       8.5048     -0.00000
     16       9.0387      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1783      1.00000
      2      -5.1732      1.00000
      3      -3.8010      1.00000
      4      -1.9774      1.00000
      5       0.4436      1.00000
      6       1.9163      1.00000
      7       2.7944      1.00291
      8       3.5381     -0.03031
      9       4.4561     -0.00000
     10       4.6090     -0.00000
     11       5.5198     -0.00000
     12       6.0659     -0.00000
     13       6.6721     -0.00000
     14       7.1769     -0.00000
     15       8.4703     -0.00000
     16       8.8745      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1783      1.00000
      2      -5.1732      1.00000
      3      -3.8010      1.00000
      4      -1.9774      1.00000
      5       0.4436      1.00000
      6       1.9163      1.00000
      7       2.7944      1.00291
      8       3.5381     -0.03031
      9       4.4561     -0.00000
     10       4.6090     -0.00000
     11       5.5198     -0.00000
     12       6.0659     -0.00000
     13       6.6721     -0.00000
     14       7.1769     -0.00000
     15       8.4546     -0.00000
     16       8.8256      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1783      1.00000
      2      -5.1732      1.00000
      3      -3.8010      1.00000
      4      -1.9774      1.00000
      5       0.4436      1.00000
      6       1.9163      1.00000
      7       2.7944      1.00291
      8       3.5381     -0.03031
      9       4.4561     -0.00000
     10       4.6090     -0.00000
     11       5.5198     -0.00000
     12       6.0659     -0.00000
     13       6.6721     -0.00000
     14       7.1769     -0.00000
     15       8.4567     -0.00000
     16       8.9853      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1783      1.00000
      2      -5.1732      1.00000
      3      -3.8010      1.00000
      4      -1.9774      1.00000
      5       0.4436      1.00000
      6       1.9163      1.00000
      7       2.7944      1.00291
      8       3.5381     -0.03031
      9       4.4561     -0.00000
     10       4.6090     -0.00000
     11       5.5198     -0.00000
     12       6.0659     -0.00000
     13       6.6720     -0.00000
     14       7.1769     -0.00000
     15       8.5599     -0.00000
     16       8.9598      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9328      1.00000
      2      -2.9280      1.00000
      3      -1.5768      1.00000
      4      -1.2012      1.00000
      5      -0.3115      1.00000
      6       0.1886      1.00000
      7       1.3220      1.00000
      8       2.8097      1.00392
      9       3.1736      0.80048
     10       4.0825     -0.00000
     11       4.8497     -0.00000
     12       5.6144     -0.00000
     13       5.9081     -0.00000
     14       6.7998     -0.00000
     15       7.9196     -0.00000
     16       8.2797     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9328      1.00000
      2      -2.9280      1.00000
      3      -1.5768      1.00000
      4      -1.2012      1.00000
      5      -0.3115      1.00000
      6       0.1886      1.00000
      7       1.3220      1.00000
      8       2.8097      1.00392
      9       3.1736      0.80048
     10       4.0825     -0.00000
     11       4.8497     -0.00000
     12       5.6144     -0.00000
     13       5.9081     -0.00000
     14       6.7998     -0.00000
     15       7.9195     -0.00000
     16       8.3227     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9328      1.00000
      2      -2.9280      1.00000
      3      -1.5768      1.00000
      4      -1.2012      1.00000
      5      -0.3115      1.00000
      6       0.1886      1.00000
      7       1.3220      1.00000
      8       2.8097      1.00392
      9       3.1737      0.80046
     10       4.0825     -0.00000
     11       4.8497     -0.00000
     12       5.6144     -0.00000
     13       5.9081     -0.00000
     14       6.7998     -0.00000
     15       7.9194     -0.00000
     16       8.2854     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9328      1.00000
      2      -2.9280      1.00000
      3      -1.5768      1.00000
      4      -1.2012      1.00000
      5      -0.3115      1.00000
      6       0.1886      1.00000
      7       1.3220      1.00000
      8       2.8097      1.00392
      9       3.1736      0.80048
     10       4.0825     -0.00000
     11       4.8497     -0.00000
     12       5.6144     -0.00000
     13       5.9081     -0.00000
     14       6.7998     -0.00000
     15       7.9201     -0.00000
     16       8.4411     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9328      1.00000
      2      -2.9280      1.00000
      3      -1.5768      1.00000
      4      -1.2012      1.00000
      5      -0.3115      1.00000
      6       0.1886      1.00000
      7       1.3220      1.00000
      8       2.8097      1.00392
      9       3.1737      0.80046
     10       4.0825     -0.00000
     11       4.8497     -0.00000
     12       5.6144     -0.00000
     13       5.9081     -0.00000
     14       6.7998     -0.00000
     15       7.9199     -0.00000
     16       8.3594     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9328      1.00000
      2      -2.9280      1.00000
      3      -1.5768      1.00000
      4      -1.2012      1.00000
      5      -0.3115      1.00000
      6       0.1886      1.00000
      7       1.3220      1.00000
      8       2.8097      1.00392
      9       3.1736      0.80048
     10       4.0825     -0.00000
     11       4.8497     -0.00000
     12       5.6144     -0.00000
     13       5.9081     -0.00000
     14       6.7998     -0.00000
     15       7.9256     -0.00000
     16       8.3435     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1804      1.00000
      2      -3.1760      1.00000
      3      -1.8126      1.00000
      4      -0.0688      1.00000
      5       1.2087      1.00000
      6       1.2220      1.00000
      7       1.7905      1.00000
      8       2.2004      1.00000
      9       2.9426      1.02586
     10       3.4591     -0.02902
     11       4.2176     -0.00000
     12       5.3040     -0.00000
     13       5.3468     -0.00000
     14       6.0083     -0.00000
     15       7.8888     -0.00000
     16       7.9341     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1804      1.00000
      2      -3.1760      1.00000
      3      -1.8126      1.00000
      4      -0.0688      1.00000
      5       1.2087      1.00000
      6       1.2220      1.00000
      7       1.7905      1.00000
      8       2.2004      1.00000
      9       2.9426      1.02586
     10       3.4591     -0.02902
     11       4.2176     -0.00000
     12       5.3040     -0.00000
     13       5.3468     -0.00000
     14       6.0083     -0.00000
     15       7.8752     -0.00000
     16       7.9177     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1804      1.00000
      2      -3.1760      1.00000
      3      -1.8126      1.00000
      4      -0.0688      1.00000
      5       1.2087      1.00000
      6       1.2220      1.00000
      7       1.7905      1.00000
      8       2.2004      1.00000
      9       2.9426      1.02586
     10       3.4591     -0.02902
     11       4.2176     -0.00000
     12       5.3040     -0.00000
     13       5.3468     -0.00000
     14       6.0083     -0.00000
     15       7.8862     -0.00000
     16       7.9269     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.7008      1.00000
      2      -1.6745      1.00000
      3      -0.7325      1.00000
      4      -0.6820      1.00000
      5       0.3913      1.00000
      6       0.7529      1.00000
      7       1.0141      1.00000
      8       1.7983      1.00000
      9       2.3236      1.00000
     10       2.5879      1.00001
     11       3.9140     -0.00001
     12       5.1982     -0.00000
     13       5.4483     -0.00000
     14       5.6007     -0.00000
     15       7.3053     -0.00000
     16       7.6710     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7008      1.00000
      2      -1.6745      1.00000
      3      -0.7325      1.00000
      4      -0.6820      1.00000
      5       0.3913      1.00000
      6       0.7529      1.00000
      7       1.0141      1.00000
      8       1.7983      1.00000
      9       2.3236      1.00000
     10       2.5879      1.00001
     11       3.9140     -0.00001
     12       5.1982     -0.00000
     13       5.4483     -0.00000
     14       5.6007     -0.00000
     15       7.3050     -0.00000
     16       7.6360     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7008      1.00000
      2      -1.6745      1.00000
      3      -0.7325      1.00000
      4      -0.6820      1.00000
      5       0.3913      1.00000
      6       0.7529      1.00000
      7       1.0141      1.00000
      8       1.7983      1.00000
      9       2.3236      1.00000
     10       2.5879      1.00001
     11       3.9140     -0.00001
     12       5.1982     -0.00000
     13       5.4483     -0.00000
     14       5.6007     -0.00000
     15       7.3048     -0.00000
     16       7.6407     -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  15.757  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.757
 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  15.757  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.757
 total augmentation occupancy for first ion, spin component:           1
116.413 -62.173  -0.000  -0.164  -0.000   0.000  -0.008   0.000
-62.173  33.206   0.000   0.079   0.000  -0.000   0.006  -0.000
 -0.000   0.000   2.106   0.000  -0.000  -0.326  -0.000   0.000
 -0.164   0.079   0.000   1.612   0.000  -0.000  -0.248  -0.000
 -0.000   0.000  -0.000   0.000   2.106   0.000  -0.000  -0.326
  0.000  -0.000  -0.326  -0.000   0.000   0.051   0.000  -0.000
 -0.008   0.006  -0.000  -0.248  -0.000   0.000   0.038   0.000
  0.000  -0.000   0.000  -0.000  -0.326  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0012
    FORHF :  cpu time    196.5678: real time    197.2979
    FORNL :  cpu time      0.2601: real time      0.2620
    FORCOR:  cpu time      1.2618: real time      1.2648
    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
 -----------------------------------------------------------------------------------------------
   -.848E-05 -.325E-05 0.183E+03   0.465E-13 0.260E-13 -.182E+03   0.952E-05 0.317E-05 -.101E+01
   0.309E-05 -.448E-06 0.933E+02   0.805E-14 0.603E-14 -.933E+02   -.606E-05 -.135E-05 -.210E-01
   0.383E-05 -.112E-05 -.398E-01   -.152E-12 -.858E-13 0.430E-01   -.494E-05 0.277E-05 0.414E-02
   -.396E-07 -.408E-05 -.934E+02   0.141E-12 0.820E-13 0.933E+02   -.132E-05 0.372E-05 0.209E-01
   -.608E-05 -.458E-05 -.182E+03   -.387E-13 -.247E-13 0.182E+03   0.795E-05 0.567E-05 0.100E+01
 -----------------------------------------------------------------------------------------------
   -.984E-05 -.152E-04 0.123E-01   0.439E-14 0.346E-14 -.568E-13   0.515E-05 0.140E-04 -.821E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001     -0.000000      0.001594
      0.00000      0.00000      2.37316        -0.000002     -0.000002      0.002871
      1.42873      0.82488      4.66935        -0.000001      0.000001      0.004883
      2.85746      1.64976      6.96669        -0.000001     -0.000000     -0.002058
      0.00000      0.00000      9.34139         0.000002      0.000001     -0.007290
 -----------------------------------------------------------------------------------
    total drift:                               -0.000005     -0.000001      0.011468


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89048821 eV

  energy  without entropy=      -13.89224730  energy(sigma->0) =      -13.89107457
 
 d Force = 0.1377953E-04[ 0.144E-04, 0.132E-04]  d Energy = 0.1657227E-04-0.279E-05
 d Force =-0.3240240E+00[-0.324E+00,-0.324E+00]  d Ewald  =-0.3240240E+00 0.338E-09


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


    POTLOK:  cpu time      1.2574: real time      1.2605


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.432E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.8190
 eigenvalue spectrum of G is  0.8190


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


    WAVPRE:  cpu time      0.0040: real time      0.0600
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0539: real time      0.0541
    POTLOK:  cpu time      1.2573: real time      1.2603
    EDDIAG:  cpu time    249.9056: real time    250.8599
    CHARGE:  cpu time      0.1427: real time      0.1433
 writing wavefunctions
     LOOP+:  cpu time   2959.0370: real time   2970.5620


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


    POTLOK:  cpu time      0.4568: real time      0.4582
    SETDIJ:  cpu time      0.7964: real time      0.7980
    TRIAL :  cpu time    250.2295: real time    251.1945
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1437: real time      0.1444
    --------------------------------------------
      LOOP:  cpu time    251.6335: real time    252.6511

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3923132E-03  (-0.1793755E-02)
 number of electron      15.0000000 magnetization      -0.0000011
 augmentation part       -0.0010697 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.61781409
  -Hartree energ DENC   =      -710.25252806
  -exchange      EXHF   =        33.33756533
  -V(xc)+E(xc)   XCENC  =       -83.53264217
  PAW double counting   =    101731.94239954  -101630.98972280
  entropy T*S    EENTRO =         0.00174803
  eigenvalues    EBANDS =       -34.59610971
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89008694 eV

  energy without entropy =      -13.89183497  energy(sigma->0) =      -13.89066962
  exchange ACFDT corr.  =        -0.00220754  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4580: real time      0.4594
    SETDIJ:  cpu time      0.7956: real time      0.7972
    TRIAL :  cpu time    250.2351: real time    251.2031
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1440: real time      0.1447
    --------------------------------------------
      LOOP:  cpu time    251.6353: real time    252.6071

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2388732E-03  (-0.1707378E-02)
 number of electron      15.0000000 magnetization      -0.0000010
 augmentation part       -0.0010696 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.61781409
  -Hartree energ DENC   =      -710.21965623
  -exchange      EXHF   =        33.33741545
  -V(xc)+E(xc)   XCENC  =       -83.53269287
  PAW double counting   =    101731.72914107  -101630.77646479
  entropy T*S    EENTRO =         0.00174714
  eigenvalues    EBANDS =       -34.62853706
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88984807 eV

  energy without entropy =      -13.89159521  energy(sigma->0) =      -13.89043045
  exchange ACFDT corr.  =        -0.00220834  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4573: real time      0.4587
    SETDIJ:  cpu time      0.7990: real time      0.8006
    TRIAL :  cpu time    250.1525: real time    251.1105
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1438: real time      0.1445
    --------------------------------------------
      LOOP:  cpu time    251.5553: real time    252.5170

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5641553E-03  (-0.3399256E-04)
 number of electron      15.0000000 magnetization      -0.0000009
 augmentation part       -0.0010697 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.61781409
  -Hartree energ DENC   =      -710.20652097
  -exchange      EXHF   =        33.33732636
  -V(xc)+E(xc)   XCENC  =       -83.53272487
  PAW double counting   =    101731.55050109  -101630.59781240
  entropy T*S    EENTRO =         0.00174861
  eigenvalues    EBANDS =       -34.64212690
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89041222 eV

  energy without entropy =      -13.89216083  energy(sigma->0) =      -13.89099509
  exchange ACFDT corr.  =        -0.00220863  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4582: real time      0.4597
    SETDIJ:  cpu time      0.7999: real time      0.8015
    TRIAL :  cpu time    249.7324: real time    250.6256
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1438: real time      0.1445
    --------------------------------------------
      LOOP:  cpu time    251.1369: real time    252.0339

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2985825E-04  (-0.2153506E-03)
 number of electron      15.0000000 magnetization      -0.0000009
 augmentation part       -0.0010697 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.61781409
  -Hartree energ DENC   =      -710.21514339
  -exchange      EXHF   =        33.33731411
  -V(xc)+E(xc)   XCENC  =       -83.53272914
  PAW double counting   =    101731.64390092  -101630.69121776
  entropy T*S    EENTRO =         0.00174952
  eigenvalues    EBANDS =       -34.63351375
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89044208 eV

  energy without entropy =      -13.89219160  energy(sigma->0) =      -13.89102525
  exchange ACFDT corr.  =        -0.00220856  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4585: real time      0.4598
    SETDIJ:  cpu time      0.7971: real time      0.7987
    TRIAL :  cpu time    250.1539: real time    251.0492
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1438: real time      0.1445
    --------------------------------------------
      LOOP:  cpu time    251.5560: real time    252.4549

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4462849E-04  (-0.2464303E-03)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0010696 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.61781409
  -Hartree energ DENC   =      -710.22291144
  -exchange      EXHF   =        33.33732109
  -V(xc)+E(xc)   XCENC  =       -83.53272612
  PAW double counting   =    101731.94608236  -101630.99340492
  entropy T*S    EENTRO =         0.00174946
  eigenvalues    EBANDS =       -34.62570627
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89039745 eV

  energy without entropy =      -13.89214691  energy(sigma->0) =      -13.89098060
  exchange ACFDT corr.  =        -0.00220849  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4576: real time      0.4590
    SETDIJ:  cpu time      0.7985: real time      0.8001
    TRIAL :  cpu time    250.0550: real time    250.9441
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1438: real time      0.1445
    --------------------------------------------
      LOOP:  cpu time    251.4576: real time    252.3505

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7661901E-04  (-0.9635222E-05)
 number of electron      15.0000000 magnetization      -0.0000007
 augmentation part       -0.0010694 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.61781409
  -Hartree energ DENC   =      -710.22153600
  -exchange      EXHF   =        33.33732315
  -V(xc)+E(xc)   XCENC  =       -83.53272591
  PAW double counting   =    101732.37430045  -101631.42162279
  entropy T*S    EENTRO =         0.00174870
  eigenvalues    EBANDS =       -34.62716076
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89047407 eV

  energy without entropy =      -13.89222277  energy(sigma->0) =      -13.89105697
  exchange ACFDT corr.  =        -0.00220846  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4580: real time      0.4593
    SETDIJ:  cpu time      0.7987: real time      0.8003
    TRIAL :  cpu time    250.0645: real time    250.9963
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1442: real time      0.1449
    --------------------------------------------
      LOOP:  cpu time    251.4679: real time    252.4033

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7811279E-05  (-0.2605099E-04)
 number of electron      15.0000000 magnetization      -0.0000007
 augmentation part       -0.0010692 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.61781409
  -Hartree energ DENC   =      -710.21694360
  -exchange      EXHF   =        33.33731781
  -V(xc)+E(xc)   XCENC  =       -83.53272750
  PAW double counting   =    101732.87206485  -101631.91938788
  entropy T*S    EENTRO =         0.00174849
  eigenvalues    EBANDS =       -34.63175259
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89048188 eV

  energy without entropy =      -13.89223037  energy(sigma->0) =      -13.89106471
  exchange ACFDT corr.  =        -0.00220853  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4583: real time      0.4598
    SETDIJ:  cpu time      0.8010: real time      0.8028
    TRIAL :  cpu time    250.2404: real time    251.2806
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1469: real time      0.1476
    --------------------------------------------
      LOOP:  cpu time    251.6492: real time    252.6933

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7363504E-05  (-0.3521733E-04)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0010689 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.61781409
  -Hartree energ DENC   =      -710.21666861
  -exchange      EXHF   =        33.33732203
  -V(xc)+E(xc)   XCENC  =       -83.53272583
  PAW double counting   =    101733.35824179  -101632.40556560
  entropy T*S    EENTRO =         0.00174891
  eigenvalues    EBANDS =       -34.63202512
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89047452 eV

  energy without entropy =      -13.89222343  energy(sigma->0) =      -13.89105749
  exchange ACFDT corr.  =        -0.00220855  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4582: real time      0.4598
    SETDIJ:  cpu time      0.8010: real time      0.8030
    TRIAL :  cpu time    250.0316: real time    250.9694
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1438: real time      0.1445
    --------------------------------------------
      LOOP:  cpu time    251.4372: real time    252.3795

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1038184E-04  (-0.2045249E-05)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0010688 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.61781409
  -Hartree energ DENC   =      -710.21968574
  -exchange      EXHF   =        33.33733434
  -V(xc)+E(xc)   XCENC  =       -83.53272133
  PAW double counting   =    101733.78678360  -101632.83410603
  entropy T*S    EENTRO =         0.00174902
  eigenvalues    EBANDS =       -34.62903699
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89048490 eV

  energy without entropy =      -13.89223391  energy(sigma->0) =      -13.89106790
  exchange ACFDT corr.  =        -0.00220849  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4573: real time      0.4587
    SETDIJ:  cpu time      0.7999: real time      0.8017
    TRIAL :  cpu time    250.2336: real time    251.1784
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    249.6226: real time    250.5665
    CHARGE:  cpu time      0.1436: real time      0.1443
    --------------------------------------------
      LOOP:  cpu time    501.2599: real time    503.1524

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1551312E-05  (-0.3137121E-05)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0010687 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.61781409
  -Hartree energ DENC   =      -710.22077475
  -exchange      EXHF   =        33.33733134
  -V(xc)+E(xc)   XCENC  =       -83.53272042
  PAW double counting   =    101734.11510593  -101633.16242887
  entropy T*S    EENTRO =         0.00174879
  eigenvalues    EBANDS =       -34.62795253
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89048645 eV

  energy without entropy =      -13.89223524  energy(sigma->0) =      -13.89106938
  exchange ACFDT corr.  =        -0.00220850  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9847


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8086       2 -69.6943       3 -69.7478       4 -69.7030       5 -69.8205
 
 
 
 E-fermi :   3.2509     XC(G=0):  -5.1120     alpha+bet : -8.9779

 Fermi energy:         3.2508641671

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8940      1.00000
      2      -9.9038      1.00000
      3      -8.5512      1.00000
      4      -6.7230      1.00000
      5      -4.2412      1.00000
      6      -1.5050      1.00000
      7       1.7796      1.00000
      8       4.6623     -0.00000
      9       5.3562     -0.00000
     10       7.9086     -0.00000
     11       8.0042     -0.00000
     12      11.8856      0.00000
     13      12.2064      0.00000
     14      16.0472      0.00000
     15      16.1037      0.00000
     16      16.1695      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6463      1.00000
      2      -9.6555      1.00000
      3      -8.3016      1.00000
      4      -6.4717      1.00000
      5      -3.9845      1.00000
      6      -1.2543      1.00000
      7       2.0337      1.00000
      8       4.8806     -0.00000
      9       5.5639     -0.00000
     10       8.1080     -0.00000
     11       8.1998     -0.00000
     12      12.0234      0.00000
     13      12.3017      0.00000
     14      12.8239      0.00000
     15      13.6318      0.00000
     16      14.1676      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6463      1.00000
      2      -9.6555      1.00000
      3      -8.3016      1.00000
      4      -6.4717      1.00000
      5      -3.9845      1.00000
      6      -1.2543      1.00000
      7       2.0337      1.00000
      8       4.8806     -0.00000
      9       5.5639     -0.00000
     10       8.1080     -0.00000
     11       8.1998     -0.00000
     12      12.0234      0.00000
     13      12.3017      0.00000
     14      12.8239      0.00000
     15      13.6318      0.00000
     16      14.1874      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6463      1.00000
      2      -9.6555      1.00000
      3      -8.3016      1.00000
      4      -6.4717      1.00000
      5      -3.9845      1.00000
      6      -1.2543      1.00000
      7       2.0337      1.00000
      8       4.8806     -0.00000
      9       5.5639     -0.00000
     10       8.1080     -0.00000
     11       8.1998     -0.00000
     12      12.0234      0.00000
     13      12.3017      0.00000
     14      12.8239      0.00000
     15      13.6319      0.00000
     16      14.4179      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9033      1.00000
      2      -8.9102      1.00000
      3      -7.5524      1.00000
      4      -5.7183      1.00000
      5      -3.2175      1.00000
      6      -0.5057      1.00000
      7       2.7685      1.00170
      8       5.5062     -0.00000
      9       6.1776     -0.00000
     10       8.3819     -0.00000
     11       8.7446      0.00000
     12       9.2795      0.00000
     13       9.7559      0.00000
     14      10.8302      0.00000
     15      12.2710      0.00000
     16      12.6259      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9033      1.00000
      2      -8.9102      1.00000
      3      -7.5524      1.00000
      4      -5.7183      1.00000
      5      -3.2175      1.00000
      6      -0.5057      1.00000
      7       2.7685      1.00170
      8       5.5062     -0.00000
      9       6.1776     -0.00000
     10       8.3819     -0.00000
     11       8.7446      0.00000
     12       9.2795      0.00000
     13       9.7559      0.00000
     14      10.8302      0.00000
     15      12.4204      0.00000
     16      12.6265      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9033      1.00000
      2      -8.9102      1.00000
      3      -7.5524      1.00000
      4      -5.7183      1.00000
      5      -3.2175      1.00000
      6      -0.5057      1.00000
      7       2.7685      1.00170
      8       5.5062     -0.00000
      9       6.1776     -0.00000
     10       8.3819     -0.00000
     11       8.7446      0.00000
     12       9.2795      0.00000
     13       9.7559      0.00000
     14      10.8302      0.00000
     15      12.2699      0.00000
     16      12.6251      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6640      1.00000
      2      -7.6666      1.00000
      3      -6.3027      1.00000
      4      -4.4640      1.00000
      5      -1.9518      1.00000
      6       0.7164      1.00000
      7       3.7656     -0.00083
      8       5.0191     -0.00000
      9       6.0046     -0.00000
     10       6.7066     -0.00000
     11       7.1859     -0.00000
     12       7.3427     -0.00000
     13       8.7915      0.00000
     14       9.7204      0.00000
     15       9.9656      0.00000
     16      11.1865      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6640      1.00000
      2      -7.6666      1.00000
      3      -6.3027      1.00000
      4      -4.4640      1.00000
      5      -1.9518      1.00000
      6       0.7164      1.00000
      7       3.7656     -0.00083
      8       5.0191     -0.00000
      9       6.0046     -0.00000
     10       6.7066     -0.00000
     11       7.1859     -0.00000
     12       7.3427     -0.00000
     13       8.7915      0.00000
     14       9.7204      0.00000
     15       9.9655      0.00000
     16      10.8773      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6640      1.00000
      2      -7.6666      1.00000
      3      -6.3027      1.00000
      4      -4.4640      1.00000
      5      -1.9518      1.00000
      6       0.7164      1.00000
      7       3.7656     -0.00083
      8       5.0191     -0.00000
      9       6.0046     -0.00000
     10       6.7066     -0.00000
     11       7.1859     -0.00000
     12       7.3427     -0.00000
     13       8.7915      0.00000
     14       9.7204      0.00000
     15       9.9655      0.00000
     16      10.8774      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9256      1.00000
      2      -5.9216      1.00000
      3      -4.5511      1.00000
      4      -2.7184      1.00000
      5      -0.2706      1.00000
      6       1.1893      1.00000
      7       2.1185      1.00000
      8       2.8820      1.01277
      9       3.7963     -0.00040
     10       5.4579     -0.00000
     11       5.7283     -0.00000
     12       7.7304     -0.00000
     13       8.1952     -0.00000
     14       8.6820     -0.00000
     15       9.9679      0.00000
     16      10.9785      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9256      1.00000
      2      -5.9216      1.00000
      3      -4.5511      1.00000
      4      -2.7184      1.00000
      5      -0.2706      1.00000
      6       1.1893      1.00000
      7       2.1185      1.00000
      8       2.8820      1.01277
      9       3.7963     -0.00040
     10       5.4579     -0.00000
     11       5.7283     -0.00000
     12       7.7304     -0.00000
     13       8.1952     -0.00000
     14       8.6820     -0.00000
     15       9.9670      0.00000
     16      10.9388      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9256      1.00000
      2      -5.9216      1.00000
      3      -4.5511      1.00000
      4      -2.7184      1.00000
      5      -0.2706      1.00000
      6       1.1893      1.00000
      7       2.1185      1.00000
      8       2.8820      1.01277
      9       3.7963     -0.00040
     10       5.4579     -0.00000
     11       5.7283     -0.00000
     12       7.7304     -0.00000
     13       8.1952     -0.00000
     14       8.6820     -0.00000
     15       9.9669      0.00000
     16      10.8950      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6846      1.00000
      2      -3.6755      1.00000
      3      -2.3187      1.00000
      4      -1.9531      1.00000
      5      -1.0432      1.00000
      6      -0.5293      1.00000
      7       0.5957      1.00000
      8       2.1830      1.00000
      9       2.5843      1.00001
     10       4.6681     -0.00000
     11       4.8772     -0.00000
     12       7.1622     -0.00000
     13       7.6578     -0.00000
     14       9.7894      0.00000
     15       9.9896      0.00000
     16      10.4998      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6846      1.00000
      2      -3.6755      1.00000
      3      -2.3187      1.00000
      4      -1.9531      1.00000
      5      -1.0432      1.00000
      6      -0.5293      1.00000
      7       0.5957      1.00000
      8       2.1830      1.00000
      9       2.5843      1.00001
     10       4.6681     -0.00000
     11       4.8772     -0.00000
     12       7.1622     -0.00000
     13       7.6578     -0.00000
     14       9.7892      0.00000
     15       9.9906      0.00000
     16      10.5069      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6846      1.00000
      2      -3.6755      1.00000
      3      -2.3187      1.00000
      4      -1.9531      1.00000
      5      -1.0432      1.00000
      6      -0.5293      1.00000
      7       0.5957      1.00000
      8       2.1830      1.00000
      9       2.5843      1.00001
     10       4.6681     -0.00000
     11       4.8772     -0.00000
     12       7.1622     -0.00000
     13       7.6578     -0.00000
     14       9.7893      0.00000
     15       9.9875      0.00000
     16      10.5064      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1510      1.00000
      2      -9.1587      1.00000
      3      -7.8022      1.00000
      4      -5.9694      1.00000
      5      -3.4727      1.00000
      6      -0.7544      1.00000
      7       2.5291      1.00000
      8       5.3063     -0.00000
      9       5.9759     -0.00000
     10       8.4870     -0.00000
     11       8.5535     -0.00000
     12      10.9674      0.00000
     13      11.0132      0.00000
     14      11.5592      0.00000
     15      11.7323      0.00000
     16      12.6119      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1510      1.00000
      2      -9.1587      1.00000
      3      -7.8022      1.00000
      4      -5.9694      1.00000
      5      -3.4727      1.00000
      6      -0.7544      1.00000
      7       2.5291      1.00000
      8       5.3063     -0.00000
      9       5.9759     -0.00000
     10       8.4870     -0.00000
     11       8.5535     -0.00000
     12      10.9674      0.00000
     13      11.0133      0.00000
     14      11.5595      0.00000
     15      11.7334      0.00000
     16      12.5858      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1510      1.00000
      2      -9.1587      1.00000
      3      -7.8022      1.00000
      4      -5.9694      1.00000
      5      -3.4727      1.00000
      6      -0.7544      1.00000
      7       2.5291      1.00000
      8       5.3063     -0.00000
      9       5.9759     -0.00000
     10       8.4870     -0.00000
     11       8.5535     -0.00000
     12      10.9674      0.00000
     13      11.0133      0.00000
     14      11.5597      0.00000
     15      11.7355      0.00000
     16      12.5951      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1598      1.00000
      2      -8.1643      1.00000
      3      -6.8028      1.00000
      4      -4.9655      1.00000
      5      -2.4557      1.00000
      6       0.2349      1.00000
      7       3.4534     -0.02639
      8       5.9981     -0.00000
      9       6.7207     -0.00000
     10       7.2806     -0.00000
     11       7.9534     -0.00000
     12       8.9584      0.00000
     13       9.1826      0.00000
     14       9.5909      0.00000
     15       9.8108      0.00000
     16      10.2785      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1598      1.00000
      2      -8.1643      1.00000
      3      -6.8028      1.00000
      4      -4.9655      1.00000
      5      -2.4557      1.00000
      6       0.2349      1.00000
      7       3.4534     -0.02639
      8       5.9981     -0.00000
      9       6.7207     -0.00000
     10       7.2806     -0.00000
     11       7.9534     -0.00000
     12       8.9584      0.00000
     13       9.1826      0.00000
     14       9.5909      0.00000
     15       9.8108      0.00000
     16      10.2791      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1598      1.00000
      2      -8.1643      1.00000
      3      -6.8028      1.00000
      4      -4.9655      1.00000
      5      -2.4557      1.00000
      6       0.2349      1.00000
      7       3.4534     -0.02639
      8       5.9981     -0.00000
      9       6.7207     -0.00000
     10       7.2806     -0.00000
     11       7.9534     -0.00000
     12       8.9584      0.00000
     13       9.1826      0.00000
     14       9.5909      0.00000
     15       9.8108      0.00000
     16      10.2797      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1598      1.00000
      2      -8.1643      1.00000
      3      -6.8028      1.00000
      4      -4.9655      1.00000
      5      -2.4557      1.00000
      6       0.2349      1.00000
      7       3.4534     -0.02639
      8       5.9981     -0.00000
      9       6.7207     -0.00000
     10       7.2806     -0.00000
     11       7.9534     -0.00000
     12       8.9584      0.00000
     13       9.1826      0.00000
     14       9.5909      0.00000
     15       9.8108      0.00000
     16      10.2785      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1598      1.00000
      2      -8.1643      1.00000
      3      -6.8028      1.00000
      4      -4.9655      1.00000
      5      -2.4557      1.00000
      6       0.2349      1.00000
      7       3.4534     -0.02639
      8       5.9981     -0.00000
      9       6.7207     -0.00000
     10       7.2806     -0.00000
     11       7.9534     -0.00000
     12       8.9584      0.00000
     13       9.1826      0.00000
     14       9.5909      0.00000
     15       9.8108      0.00000
     16      10.2811      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1598      1.00000
      2      -8.1643      1.00000
      3      -6.8028      1.00000
      4      -4.9655      1.00000
      5      -2.4557      1.00000
      6       0.2349      1.00000
      7       3.4534     -0.02639
      8       5.9981     -0.00000
      9       6.7207     -0.00000
     10       7.2806     -0.00000
     11       7.9534     -0.00000
     12       8.9584      0.00000
     13       9.1826      0.00000
     14       9.5909      0.00000
     15       9.8108      0.00000
     16      10.2787      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6710      1.00000
      2      -6.6701      1.00000
      3      -5.3018      1.00000
      4      -3.4639      1.00000
      5      -0.9606      1.00000
      6       1.6232      1.00000
      7       3.1756      0.79558
      8       4.2552     -0.00000
      9       5.1566     -0.00000
     10       5.6274     -0.00000
     11       7.1487     -0.00000
     12       7.4984     -0.00000
     13       8.0381     -0.00000
     14       8.4899     -0.00000
     15       9.0552      0.00000
     16       9.6591      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6710      1.00000
      2      -6.6701      1.00000
      3      -5.3018      1.00000
      4      -3.4639      1.00000
      5      -0.9606      1.00000
      6       1.6232      1.00000
      7       3.1756      0.79558
      8       4.2552     -0.00000
      9       5.1566     -0.00000
     10       5.6274     -0.00000
     11       7.1487     -0.00000
     12       7.4984     -0.00000
     13       8.0381     -0.00000
     14       8.4898     -0.00000
     15       9.0552      0.00000
     16       9.6590      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6710      1.00000
      2      -6.6701      1.00000
      3      -5.3018      1.00000
      4      -3.4639      1.00000
      5      -0.9606      1.00000
      6       1.6232      1.00000
      7       3.1756      0.79558
      8       4.2552     -0.00000
      9       5.1566     -0.00000
     10       5.6274     -0.00000
     11       7.1487     -0.00000
     12       7.4984     -0.00000
     13       8.0381     -0.00000
     14       8.4898     -0.00000
     15       9.0552      0.00000
     16       9.6590      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6710      1.00000
      2      -6.6701      1.00000
      3      -5.3018      1.00000
      4      -3.4639      1.00000
      5      -0.9606      1.00000
      6       1.6232      1.00000
      7       3.1756      0.79558
      8       4.2552     -0.00000
      9       5.1566     -0.00000
     10       5.6274     -0.00000
     11       7.1487     -0.00000
     12       7.4984     -0.00000
     13       8.0381     -0.00000
     14       8.4899     -0.00000
     15       9.0552      0.00000
     16       9.6590      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6710      1.00000
      2      -6.6701      1.00000
      3      -5.3018      1.00000
      4      -3.4639      1.00000
      5      -0.9606      1.00000
      6       1.6232      1.00000
      7       3.1756      0.79558
      8       4.2552     -0.00000
      9       5.1566     -0.00000
     10       5.6274     -0.00000
     11       7.1487     -0.00000
     12       7.4984     -0.00000
     13       8.0381     -0.00000
     14       8.4898     -0.00000
     15       9.0552      0.00000
     16       9.6597      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6710      1.00000
      2      -6.6701      1.00000
      3      -5.3018      1.00000
      4      -3.4639      1.00000
      5      -0.9606      1.00000
      6       1.6232      1.00000
      7       3.1756      0.79558
      8       4.2552     -0.00000
      9       5.1566     -0.00000
     10       5.6274     -0.00000
     11       7.1487     -0.00000
     12       7.4984     -0.00000
     13       8.0381     -0.00000
     14       8.4898     -0.00000
     15       9.0552      0.00000
     16       9.6595      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6805      1.00000
      2      -4.6731      1.00000
      3      -3.3029      1.00000
      4      -1.5015      1.00000
      5      -0.2617      1.00000
      6       0.5001      1.00000
      7       1.3508      1.00000
      8       2.4360      1.00000
      9       3.7923     -0.00044
     10       4.0830     -0.00000
     11       6.2564     -0.00000
     12       6.7287     -0.00000
     13       7.7146     -0.00000
     14       8.4681     -0.00000
     15       8.9674      0.00000
     16       9.6377      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6805      1.00000
      2      -4.6731      1.00000
      3      -3.3029      1.00000
      4      -1.5015      1.00000
      5      -0.2617      1.00000
      6       0.5001      1.00000
      7       1.3508      1.00000
      8       2.4360      1.00000
      9       3.7923     -0.00044
     10       4.0830     -0.00000
     11       6.2564     -0.00000
     12       6.7287     -0.00000
     13       7.7146     -0.00000
     14       8.4657     -0.00000
     15       9.0235      0.00000
     16       9.7081      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6805      1.00000
      2      -4.6731      1.00000
      3      -3.3029      1.00000
      4      -1.5015      1.00000
      5      -0.2617      1.00000
      6       0.5001      1.00000
      7       1.3508      1.00000
      8       2.4360      1.00000
      9       3.7923     -0.00044
     10       4.0830     -0.00000
     11       6.2564     -0.00000
     12       6.7287     -0.00000
     13       7.7146     -0.00000
     14       8.4657     -0.00000
     15       8.9622      0.00000
     16       9.3904      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6805      1.00000
      2      -4.6731      1.00000
      3      -3.3029      1.00000
      4      -1.5015      1.00000
      5      -0.2617      1.00000
      6       0.5001      1.00000
      7       1.3508      1.00000
      8       2.4360      1.00000
      9       3.7923     -0.00044
     10       4.0830     -0.00000
     11       6.2564     -0.00000
     12       6.7287     -0.00000
     13       7.7146     -0.00000
     14       8.4660     -0.00000
     15       8.9622      0.00000
     16       9.5095      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6805      1.00000
      2      -4.6731      1.00000
      3      -3.3029      1.00000
      4      -1.5015      1.00000
      5      -0.2617      1.00000
      6       0.5001      1.00000
      7       1.3508      1.00000
      8       2.4360      1.00000
      9       3.7923     -0.00044
     10       4.0830     -0.00000
     11       6.2564     -0.00000
     12       6.7287     -0.00000
     13       7.7146     -0.00000
     14       8.4657     -0.00000
     15       8.9628      0.00000
     16       9.4078      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6805      1.00000
      2      -4.6731      1.00000
      3      -3.3029      1.00000
      4      -1.5015      1.00000
      5      -0.2617      1.00000
      6       0.5001      1.00000
      7       1.3508      1.00000
      8       2.4360      1.00000
      9       3.7923     -0.00044
     10       4.0830     -0.00000
     11       6.2564     -0.00000
     12       6.7287     -0.00000
     13       7.7146     -0.00000
     14       8.4657     -0.00000
     15       8.9622      0.00000
     16       9.3871      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.2006      1.00000
      2      -3.1776      1.00000
      3      -2.1925      1.00000
      4      -2.1844      1.00000
      5      -1.0595      1.00000
      6      -0.6704      1.00000
      7       0.8124      1.00000
      8       1.5728      1.00000
      9       3.5947     -0.01773
     10       3.7498     -0.00119
     11       5.8265     -0.00000
     12       6.2210     -0.00000
     13       7.3726     -0.00000
     14       8.2021     -0.00000
     15       9.0447      0.00000
     16       9.3175      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2006      1.00000
      2      -3.1776      1.00000
      3      -2.1925      1.00000
      4      -2.1844      1.00000
      5      -1.0595      1.00000
      6      -0.6704      1.00000
      7       0.8124      1.00000
      8       1.5728      1.00000
      9       3.5947     -0.01773
     10       3.7498     -0.00119
     11       5.8265     -0.00000
     12       6.2210     -0.00000
     13       7.3726     -0.00000
     14       8.2021     -0.00000
     15       9.0445      0.00000
     16       9.3094      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2006      1.00000
      2      -3.1776      1.00000
      3      -2.1925      1.00000
      4      -2.1844      1.00000
      5      -1.0595      1.00000
      6      -0.6704      1.00000
      7       0.8124      1.00000
      8       1.5728      1.00000
      9       3.5947     -0.01773
     10       3.7498     -0.00119
     11       5.8265     -0.00000
     12       6.2210     -0.00000
     13       7.3726     -0.00000
     14       8.2021     -0.00000
     15       9.0445      0.00000
     16       9.3124      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9191      1.00000
      2      -6.9195      1.00000
      3      -5.5521      1.00000
      4      -3.7138      1.00000
      5      -1.2038      1.00000
      6       1.4336      1.00000
      7       4.3375     -0.00000
      8       5.4587     -0.00000
      9       5.8647     -0.00000
     10       6.5204     -0.00000
     11       6.8393     -0.00000
     12       7.3030     -0.00000
     13       7.7885     -0.00000
     14       7.8902     -0.00000
     15       8.0349     -0.00000
     16       9.4165      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9191      1.00000
      2      -6.9195      1.00000
      3      -5.5521      1.00000
      4      -3.7138      1.00000
      5      -1.2038      1.00000
      6       1.4336      1.00000
      7       4.3375     -0.00000
      8       5.4587     -0.00000
      9       5.8647     -0.00000
     10       6.5204     -0.00000
     11       6.8393     -0.00000
     12       7.3030     -0.00000
     13       7.7885     -0.00000
     14       7.8902     -0.00000
     15       8.0349     -0.00000
     16       9.4915      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9191      1.00000
      2      -6.9195      1.00000
      3      -5.5521      1.00000
      4      -3.7138      1.00000
      5      -1.2038      1.00000
      6       1.4336      1.00000
      7       4.3375     -0.00000
      8       5.4587     -0.00000
      9       5.8647     -0.00000
     10       6.5204     -0.00000
     11       6.8393     -0.00000
     12       7.3030     -0.00000
     13       7.7885     -0.00000
     14       7.8902     -0.00000
     15       8.0349     -0.00000
     16       9.4240      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1775      1.00000
      2      -5.1728      1.00000
      3      -3.8007      1.00000
      4      -1.9772      1.00000
      5       0.4437      1.00000
      6       1.9170      1.00000
      7       2.7947      1.00291
      8       3.5384     -0.03033
      9       4.4564     -0.00000
     10       4.6096     -0.00000
     11       5.5202     -0.00000
     12       6.0661     -0.00000
     13       6.6719     -0.00000
     14       7.1771     -0.00000
     15       8.4632     -0.00000
     16       8.8369      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1775      1.00000
      2      -5.1728      1.00000
      3      -3.8007      1.00000
      4      -1.9772      1.00000
      5       0.4437      1.00000
      6       1.9170      1.00000
      7       2.7947      1.00291
      8       3.5384     -0.03033
      9       4.4564     -0.00000
     10       4.6096     -0.00000
     11       5.5202     -0.00000
     12       6.0661     -0.00000
     13       6.6719     -0.00000
     14       7.1771     -0.00000
     15       8.4580     -0.00000
     16       8.8348      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1775      1.00000
      2      -5.1728      1.00000
      3      -3.8007      1.00000
      4      -1.9772      1.00000
      5       0.4437      1.00000
      6       1.9170      1.00000
      7       2.7947      1.00291
      8       3.5384     -0.03033
      9       4.4564     -0.00000
     10       4.6096     -0.00000
     11       5.5202     -0.00000
     12       6.0661     -0.00000
     13       6.6719     -0.00000
     14       7.1771     -0.00000
     15       8.4544     -0.00000
     16       8.8208      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1775      1.00000
      2      -5.1728      1.00000
      3      -3.8007      1.00000
      4      -1.9772      1.00000
      5       0.4437      1.00000
      6       1.9170      1.00000
      7       2.7947      1.00291
      8       3.5384     -0.03033
      9       4.4564     -0.00000
     10       4.6096     -0.00000
     11       5.5202     -0.00000
     12       6.0661     -0.00000
     13       6.6719     -0.00000
     14       7.1771     -0.00000
     15       8.4564     -0.00000
     16       8.8302      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1775      1.00000
      2      -5.1728      1.00000
      3      -3.8007      1.00000
      4      -1.9772      1.00000
      5       0.4437      1.00000
      6       1.9170      1.00000
      7       2.7947      1.00291
      8       3.5384     -0.03033
      9       4.4564     -0.00000
     10       4.6096     -0.00000
     11       5.5202     -0.00000
     12       6.0661     -0.00000
     13       6.6719     -0.00000
     14       7.1771     -0.00000
     15       8.4557     -0.00000
     16       8.8461      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1775      1.00000
      2      -5.1728      1.00000
      3      -3.8007      1.00000
      4      -1.9772      1.00000
      5       0.4437      1.00000
      6       1.9170      1.00000
      7       2.7947      1.00291
      8       3.5384     -0.03033
      9       4.4564     -0.00000
     10       4.6096     -0.00000
     11       5.5202     -0.00000
     12       6.0661     -0.00000
     13       6.6719     -0.00000
     14       7.1771     -0.00000
     15       8.5354     -0.00000
     16       9.0122      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9320      1.00000
      2      -2.9275      1.00000
      3      -1.5765      1.00000
      4      -1.2004      1.00000
      5      -0.3111      1.00000
      6       0.1888      1.00000
      7       1.3223      1.00000
      8       2.8098      1.00389
      9       3.1739      0.80085
     10       4.0832     -0.00000
     11       4.8500     -0.00000
     12       5.6145     -0.00000
     13       5.9082     -0.00000
     14       6.8001     -0.00000
     15       7.9212     -0.00000
     16       8.2849     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9320      1.00000
      2      -2.9275      1.00000
      3      -1.5765      1.00000
      4      -1.2004      1.00000
      5      -0.3111      1.00000
      6       0.1888      1.00000
      7       1.3223      1.00000
      8       2.8098      1.00389
      9       3.1739      0.80086
     10       4.0832     -0.00000
     11       4.8500     -0.00000
     12       5.6145     -0.00000
     13       5.9082     -0.00000
     14       6.8001     -0.00000
     15       7.9201     -0.00000
     16       8.3525     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9320      1.00000
      2      -2.9275      1.00000
      3      -1.5765      1.00000
      4      -1.2004      1.00000
      5      -0.3111      1.00000
      6       0.1888      1.00000
      7       1.3223      1.00000
      8       2.8098      1.00389
      9       3.1739      0.80086
     10       4.0832     -0.00000
     11       4.8500     -0.00000
     12       5.6145     -0.00000
     13       5.9082     -0.00000
     14       6.8001     -0.00000
     15       7.9198     -0.00000
     16       8.3953     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9320      1.00000
      2      -2.9275      1.00000
      3      -1.5765      1.00000
      4      -1.2004      1.00000
      5      -0.3111      1.00000
      6       0.1888      1.00000
      7       1.3223      1.00000
      8       2.8098      1.00389
      9       3.1739      0.80085
     10       4.0832     -0.00000
     11       4.8500     -0.00000
     12       5.6145     -0.00000
     13       5.9082     -0.00000
     14       6.8001     -0.00000
     15       7.9199     -0.00000
     16       8.3107     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9320      1.00000
      2      -2.9275      1.00000
      3      -1.5765      1.00000
      4      -1.2004      1.00000
      5      -0.3111      1.00000
      6       0.1888      1.00000
      7       1.3223      1.00000
      8       2.8098      1.00389
      9       3.1739      0.80086
     10       4.0832     -0.00000
     11       4.8500     -0.00000
     12       5.6145     -0.00000
     13       5.9082     -0.00000
     14       6.8001     -0.00000
     15       7.9208     -0.00000
     16       8.2714     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9320      1.00000
      2      -2.9275      1.00000
      3      -1.5765      1.00000
      4      -1.2004      1.00000
      5      -0.3111      1.00000
      6       0.1888      1.00000
      7       1.3223      1.00000
      8       2.8098      1.00389
      9       3.1739      0.80086
     10       4.0832     -0.00000
     11       4.8500     -0.00000
     12       5.6145     -0.00000
     13       5.9082     -0.00000
     14       6.8001     -0.00000
     15       7.9205     -0.00000
     16       8.4200     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1797      1.00000
      2      -3.1755      1.00000
      3      -1.8123      1.00000
      4      -0.0686      1.00000
      5       1.2094      1.00000
      6       1.2228      1.00000
      7       1.7907      1.00000
      8       2.2009      1.00000
      9       2.9428      1.02581
     10       3.4594     -0.02899
     11       4.2177     -0.00000
     12       5.3042     -0.00000
     13       5.3470     -0.00000
     14       6.0085     -0.00000
     15       7.8793     -0.00000
     16       7.9569     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1797      1.00000
      2      -3.1755      1.00000
      3      -1.8123      1.00000
      4      -0.0686      1.00000
      5       1.2094      1.00000
      6       1.2228      1.00000
      7       1.7907      1.00000
      8       2.2009      1.00000
      9       2.9428      1.02582
     10       3.4594     -0.02899
     11       4.2177     -0.00000
     12       5.3042     -0.00000
     13       5.3470     -0.00000
     14       6.0085     -0.00000
     15       7.8813     -0.00000
     16       7.9169     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1797      1.00000
      2      -3.1755      1.00000
      3      -1.8123      1.00000
      4      -0.0686      1.00000
      5       1.2094      1.00000
      6       1.2228      1.00000
      7       1.7907      1.00000
      8       2.2009      1.00000
      9       2.9428      1.02582
     10       3.4594     -0.02899
     11       4.2177     -0.00000
     12       5.3042     -0.00000
     13       5.3470     -0.00000
     14       6.0085     -0.00000
     15       7.8862     -0.00000
     16       7.9209     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.7001      1.00000
      2      -1.6738      1.00000
      3      -0.7320      1.00000
      4      -0.6816      1.00000
      5       0.3916      1.00000
      6       0.7532      1.00000
      7       1.0148      1.00000
      8       1.7987      1.00000
      9       2.3238      1.00000
     10       2.5882      1.00001
     11       3.9141     -0.00001
     12       5.1982     -0.00000
     13       5.4482     -0.00000
     14       5.6008     -0.00000
     15       7.3045     -0.00000
     16       7.6352     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7001      1.00000
      2      -1.6738      1.00000
      3      -0.7320      1.00000
      4      -0.6816      1.00000
      5       0.3916      1.00000
      6       0.7532      1.00000
      7       1.0148      1.00000
      8       1.7987      1.00000
      9       2.3238      1.00000
     10       2.5882      1.00001
     11       3.9141     -0.00001
     12       5.1982     -0.00000
     13       5.4482     -0.00000
     14       5.6008     -0.00000
     15       7.3053     -0.00000
     16       7.6827     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7001      1.00000
      2      -1.6738      1.00000
      3      -0.7320      1.00000
      4      -0.6816      1.00000
      5       0.3916      1.00000
      6       0.7532      1.00000
      7       1.0148      1.00000
      8       1.7987      1.00000
      9       2.3238      1.00000
     10       2.5882      1.00001
     11       3.9141     -0.00001
     12       5.1982     -0.00000
     13       5.4482     -0.00000
     14       5.6008     -0.00000
     15       7.3045     -0.00000
     16       7.6598     -0.00000
 Fermi energy:         3.2508641671

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8940      1.00000
      2      -9.9038      1.00000
      3      -8.5512      1.00000
      4      -6.7230      1.00000
      5      -4.2412      1.00000
      6      -1.5050      1.00000
      7       1.7796      1.00000
      8       4.6623     -0.00000
      9       5.3562     -0.00000
     10       7.9086     -0.00000
     11       8.0042     -0.00000
     12      11.8856      0.00000
     13      12.2064      0.00000
     14      16.0544      0.00000
     15      16.0983      0.00000
     16      16.2813      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6463      1.00000
      2      -9.6555      1.00000
      3      -8.3016      1.00000
      4      -6.4717      1.00000
      5      -3.9845      1.00000
      6      -1.2543      1.00000
      7       2.0337      1.00000
      8       4.8806     -0.00000
      9       5.5639     -0.00000
     10       8.1080     -0.00000
     11       8.1998     -0.00000
     12      12.0234      0.00000
     13      12.3017      0.00000
     14      12.8239      0.00000
     15      13.6319      0.00000
     16      14.2531      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6463      1.00000
      2      -9.6555      1.00000
      3      -8.3016      1.00000
      4      -6.4717      1.00000
      5      -3.9845      1.00000
      6      -1.2543      1.00000
      7       2.0337      1.00000
      8       4.8806     -0.00000
      9       5.5639     -0.00000
     10       8.1080     -0.00000
     11       8.1998     -0.00000
     12      12.0234      0.00000
     13      12.3017      0.00000
     14      12.8239      0.00000
     15      13.6318      0.00000
     16      14.1799      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6463      1.00000
      2      -9.6555      1.00000
      3      -8.3016      1.00000
      4      -6.4717      1.00000
      5      -3.9845      1.00000
      6      -1.2543      1.00000
      7       2.0337      1.00000
      8       4.8806     -0.00000
      9       5.5639     -0.00000
     10       8.1080     -0.00000
     11       8.1998     -0.00000
     12      12.0234      0.00000
     13      12.3017      0.00000
     14      12.8239      0.00000
     15      13.6319      0.00000
     16      14.1966      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9033      1.00000
      2      -8.9102      1.00000
      3      -7.5524      1.00000
      4      -5.7183      1.00000
      5      -3.2175      1.00000
      6      -0.5057      1.00000
      7       2.7685      1.00170
      8       5.5062     -0.00000
      9       6.1776     -0.00000
     10       8.3819     -0.00000
     11       8.7446      0.00000
     12       9.2795      0.00000
     13       9.7559      0.00000
     14      10.8302      0.00000
     15      12.2713      0.00000
     16      12.6410      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9033      1.00000
      2      -8.9102      1.00000
      3      -7.5524      1.00000
      4      -5.7183      1.00000
      5      -3.2175      1.00000
      6      -0.5057      1.00000
      7       2.7685      1.00170
      8       5.5062     -0.00000
      9       6.1776     -0.00000
     10       8.3819     -0.00000
     11       8.7446      0.00000
     12       9.2795      0.00000
     13       9.7559      0.00000
     14      10.8302      0.00000
     15      12.2693      0.00000
     16      12.6249      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9033      1.00000
      2      -8.9102      1.00000
      3      -7.5524      1.00000
      4      -5.7183      1.00000
      5      -3.2175      1.00000
      6      -0.5057      1.00000
      7       2.7685      1.00170
      8       5.5062     -0.00000
      9       6.1776     -0.00000
     10       8.3819     -0.00000
     11       8.7446      0.00000
     12       9.2795      0.00000
     13       9.7559      0.00000
     14      10.8302      0.00000
     15      12.2696      0.00000
     16      12.6245      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6640      1.00000
      2      -7.6666      1.00000
      3      -6.3027      1.00000
      4      -4.4640      1.00000
      5      -1.9518      1.00000
      6       0.7164      1.00000
      7       3.7656     -0.00083
      8       5.0191     -0.00000
      9       6.0046     -0.00000
     10       6.7066     -0.00000
     11       7.1859     -0.00000
     12       7.3427     -0.00000
     13       8.7915      0.00000
     14       9.7204      0.00000
     15       9.9655      0.00000
     16      10.8775      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6640      1.00000
      2      -7.6666      1.00000
      3      -6.3027      1.00000
      4      -4.4640      1.00000
      5      -1.9518      1.00000
      6       0.7164      1.00000
      7       3.7656     -0.00083
      8       5.0191     -0.00000
      9       6.0046     -0.00000
     10       6.7066     -0.00000
     11       7.1859     -0.00000
     12       7.3427     -0.00000
     13       8.7915      0.00000
     14       9.7204      0.00000
     15       9.9655      0.00000
     16      10.8773      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6640      1.00000
      2      -7.6666      1.00000
      3      -6.3027      1.00000
      4      -4.4640      1.00000
      5      -1.9518      1.00000
      6       0.7164      1.00000
      7       3.7656     -0.00083
      8       5.0191     -0.00000
      9       6.0046     -0.00000
     10       6.7066     -0.00000
     11       7.1859     -0.00000
     12       7.3427     -0.00000
     13       8.7915      0.00000
     14       9.7204      0.00000
     15       9.9655      0.00000
     16      10.8774      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9256      1.00000
      2      -5.9216      1.00000
      3      -4.5511      1.00000
      4      -2.7184      1.00000
      5      -0.2706      1.00000
      6       1.1893      1.00000
      7       2.1185      1.00000
      8       2.8820      1.01277
      9       3.7963     -0.00040
     10       5.4579     -0.00000
     11       5.7283     -0.00000
     12       7.7304     -0.00000
     13       8.1952     -0.00000
     14       8.6820     -0.00000
     15       9.9669      0.00000
     16      10.8954      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9256      1.00000
      2      -5.9216      1.00000
      3      -4.5511      1.00000
      4      -2.7184      1.00000
      5      -0.2706      1.00000
      6       1.1893      1.00000
      7       2.1185      1.00000
      8       2.8820      1.01277
      9       3.7963     -0.00040
     10       5.4579     -0.00000
     11       5.7283     -0.00000
     12       7.7304     -0.00000
     13       8.1952     -0.00000
     14       8.6820     -0.00000
     15       9.9669      0.00000
     16      10.9113      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9256      1.00000
      2      -5.9216      1.00000
      3      -4.5511      1.00000
      4      -2.7184      1.00000
      5      -0.2706      1.00000
      6       1.1893      1.00000
      7       2.1185      1.00000
      8       2.8820      1.01277
      9       3.7963     -0.00040
     10       5.4579     -0.00000
     11       5.7283     -0.00000
     12       7.7304     -0.00000
     13       8.1952     -0.00000
     14       8.6820     -0.00000
     15       9.9669      0.00000
     16      10.9385      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6846      1.00000
      2      -3.6755      1.00000
      3      -2.3187      1.00000
      4      -1.9531      1.00000
      5      -1.0432      1.00000
      6      -0.5293      1.00000
      7       0.5957      1.00000
      8       2.1830      1.00000
      9       2.5843      1.00001
     10       4.6681     -0.00000
     11       4.8772     -0.00000
     12       7.1622     -0.00000
     13       7.6578     -0.00000
     14       9.7892      0.00000
     15       9.9909      0.00000
     16      10.5002      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6846      1.00000
      2      -3.6755      1.00000
      3      -2.3187      1.00000
      4      -1.9531      1.00000
      5      -1.0432      1.00000
      6      -0.5293      1.00000
      7       0.5957      1.00000
      8       2.1830      1.00000
      9       2.5843      1.00001
     10       4.6681     -0.00000
     11       4.8772     -0.00000
     12       7.1622     -0.00000
     13       7.6578     -0.00000
     14       9.7937      0.00000
     15       9.9973      0.00000
     16      10.4450      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6846      1.00000
      2      -3.6755      1.00000
      3      -2.3187      1.00000
      4      -1.9531      1.00000
      5      -1.0432      1.00000
      6      -0.5293      1.00000
      7       0.5957      1.00000
      8       2.1830      1.00000
      9       2.5843      1.00001
     10       4.6681     -0.00000
     11       4.8772     -0.00000
     12       7.1622     -0.00000
     13       7.6578     -0.00000
     14       9.7894      0.00000
     15       9.9885      0.00000
     16      10.5026      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1510      1.00000
      2      -9.1587      1.00000
      3      -7.8022      1.00000
      4      -5.9694      1.00000
      5      -3.4727      1.00000
      6      -0.7544      1.00000
      7       2.5291      1.00000
      8       5.3063     -0.00000
      9       5.9759     -0.00000
     10       8.4870     -0.00000
     11       8.5535     -0.00000
     12      10.9674      0.00000
     13      11.0133      0.00000
     14      11.5596      0.00000
     15      11.7334      0.00000
     16      12.5794      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1510      1.00000
      2      -9.1587      1.00000
      3      -7.8022      1.00000
      4      -5.9694      1.00000
      5      -3.4727      1.00000
      6      -0.7544      1.00000
      7       2.5291      1.00000
      8       5.3063     -0.00000
      9       5.9759     -0.00000
     10       8.4870     -0.00000
     11       8.5535     -0.00000
     12      10.9674      0.00000
     13      11.0133      0.00000
     14      11.5596      0.00000
     15      11.7325      0.00000
     16      12.5879      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1510      1.00000
      2      -9.1587      1.00000
      3      -7.8022      1.00000
      4      -5.9694      1.00000
      5      -3.4727      1.00000
      6      -0.7544      1.00000
      7       2.5291      1.00000
      8       5.3063     -0.00000
      9       5.9759     -0.00000
     10       8.4870     -0.00000
     11       8.5535     -0.00000
     12      10.9674      0.00000
     13      11.0133      0.00000
     14      11.5595      0.00000
     15      11.7327      0.00000
     16      12.5663      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1598      1.00000
      2      -8.1643      1.00000
      3      -6.8028      1.00000
      4      -4.9655      1.00000
      5      -2.4557      1.00000
      6       0.2349      1.00000
      7       3.4534     -0.02639
      8       5.9981     -0.00000
      9       6.7207     -0.00000
     10       7.2806     -0.00000
     11       7.9534     -0.00000
     12       8.9584      0.00000
     13       9.1826      0.00000
     14       9.5909      0.00000
     15       9.8108      0.00000
     16      10.2884      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1598      1.00000
      2      -8.1643      1.00000
      3      -6.8028      1.00000
      4      -4.9655      1.00000
      5      -2.4557      1.00000
      6       0.2349      1.00000
      7       3.4534     -0.02639
      8       5.9981     -0.00000
      9       6.7207     -0.00000
     10       7.2806     -0.00000
     11       7.9534     -0.00000
     12       8.9584      0.00000
     13       9.1826      0.00000
     14       9.5909      0.00000
     15       9.8109      0.00000
     16      10.2873      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1598      1.00000
      2      -8.1643      1.00000
      3      -6.8028      1.00000
      4      -4.9655      1.00000
      5      -2.4557      1.00000
      6       0.2349      1.00000
      7       3.4534     -0.02639
      8       5.9981     -0.00000
      9       6.7207     -0.00000
     10       7.2806     -0.00000
     11       7.9534     -0.00000
     12       8.9584      0.00000
     13       9.1826      0.00000
     14       9.5909      0.00000
     15       9.8108      0.00000
     16      10.2806      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1598      1.00000
      2      -8.1643      1.00000
      3      -6.8028      1.00000
      4      -4.9655      1.00000
      5      -2.4557      1.00000
      6       0.2349      1.00000
      7       3.4534     -0.02639
      8       5.9981     -0.00000
      9       6.7207     -0.00000
     10       7.2806     -0.00000
     11       7.9534     -0.00000
     12       8.9584      0.00000
     13       9.1826      0.00000
     14       9.5909      0.00000
     15       9.8108      0.00000
     16      10.2791      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1598      1.00000
      2      -8.1643      1.00000
      3      -6.8028      1.00000
      4      -4.9655      1.00000
      5      -2.4557      1.00000
      6       0.2349      1.00000
      7       3.4534     -0.02639
      8       5.9981     -0.00000
      9       6.7207     -0.00000
     10       7.2806     -0.00000
     11       7.9534     -0.00000
     12       8.9584      0.00000
     13       9.1826      0.00000
     14       9.5909      0.00000
     15       9.8108      0.00000
     16      10.2785      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1598      1.00000
      2      -8.1643      1.00000
      3      -6.8028      1.00000
      4      -4.9655      1.00000
      5      -2.4557      1.00000
      6       0.2349      1.00000
      7       3.4534     -0.02639
      8       5.9981     -0.00000
      9       6.7207     -0.00000
     10       7.2806     -0.00000
     11       7.9534     -0.00000
     12       8.9584      0.00000
     13       9.1826      0.00000
     14       9.5909      0.00000
     15       9.8108      0.00000
     16      10.2791      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6710      1.00000
      2      -6.6701      1.00000
      3      -5.3018      1.00000
      4      -3.4639      1.00000
      5      -0.9606      1.00000
      6       1.6232      1.00000
      7       3.1756      0.79558
      8       4.2552     -0.00000
      9       5.1566     -0.00000
     10       5.6274     -0.00000
     11       7.1487     -0.00000
     12       7.4984     -0.00000
     13       8.0381     -0.00000
     14       8.4898     -0.00000
     15       9.0552      0.00000
     16       9.6592      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6710      1.00000
      2      -6.6701      1.00000
      3      -5.3018      1.00000
      4      -3.4639      1.00000
      5      -0.9606      1.00000
      6       1.6232      1.00000
      7       3.1756      0.79558
      8       4.2552     -0.00000
      9       5.1566     -0.00000
     10       5.6274     -0.00000
     11       7.1487     -0.00000
     12       7.4984     -0.00000
     13       8.0381     -0.00000
     14       8.4899     -0.00000
     15       9.0552      0.00000
     16       9.6615      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6710      1.00000
      2      -6.6701      1.00000
      3      -5.3018      1.00000
      4      -3.4639      1.00000
      5      -0.9606      1.00000
      6       1.6232      1.00000
      7       3.1756      0.79558
      8       4.2552     -0.00000
      9       5.1566     -0.00000
     10       5.6274     -0.00000
     11       7.1487     -0.00000
     12       7.4984     -0.00000
     13       8.0381     -0.00000
     14       8.4898     -0.00000
     15       9.0552      0.00000
     16       9.6590      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6710      1.00000
      2      -6.6701      1.00000
      3      -5.3018      1.00000
      4      -3.4639      1.00000
      5      -0.9606      1.00000
      6       1.6232      1.00000
      7       3.1756      0.79558
      8       4.2552     -0.00000
      9       5.1566     -0.00000
     10       5.6274     -0.00000
     11       7.1487     -0.00000
     12       7.4984     -0.00000
     13       8.0381     -0.00000
     14       8.4898     -0.00000
     15       9.0552      0.00000
     16       9.6591      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6710      1.00000
      2      -6.6701      1.00000
      3      -5.3018      1.00000
      4      -3.4639      1.00000
      5      -0.9606      1.00000
      6       1.6232      1.00000
      7       3.1756      0.79558
      8       4.2552     -0.00000
      9       5.1566     -0.00000
     10       5.6274     -0.00000
     11       7.1487     -0.00000
     12       7.4984     -0.00000
     13       8.0381     -0.00000
     14       8.4898     -0.00000
     15       9.0552      0.00000
     16       9.6591      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6710      1.00000
      2      -6.6701      1.00000
      3      -5.3018      1.00000
      4      -3.4639      1.00000
      5      -0.9606      1.00000
      6       1.6232      1.00000
      7       3.1756      0.79558
      8       4.2552     -0.00000
      9       5.1566     -0.00000
     10       5.6274     -0.00000
     11       7.1487     -0.00000
     12       7.4984     -0.00000
     13       8.0381     -0.00000
     14       8.4899     -0.00000
     15       9.0552      0.00000
     16       9.6598      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6805      1.00000
      2      -4.6731      1.00000
      3      -3.3029      1.00000
      4      -1.5015      1.00000
      5      -0.2617      1.00000
      6       0.5001      1.00000
      7       1.3508      1.00000
      8       2.4360      1.00000
      9       3.7923     -0.00044
     10       4.0830     -0.00000
     11       6.2564     -0.00000
     12       6.7287     -0.00000
     13       7.7146     -0.00000
     14       8.4657     -0.00000
     15       8.9625      0.00000
     16       9.4118      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6805      1.00000
      2      -4.6731      1.00000
      3      -3.3029      1.00000
      4      -1.5015      1.00000
      5      -0.2617      1.00000
      6       0.5001      1.00000
      7       1.3508      1.00000
      8       2.4360      1.00000
      9       3.7923     -0.00044
     10       4.0830     -0.00000
     11       6.2564     -0.00000
     12       6.7287     -0.00000
     13       7.7146     -0.00000
     14       8.4660     -0.00000
     15       8.9657      0.00000
     16       9.6692      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6805      1.00000
      2      -4.6731      1.00000
      3      -3.3029      1.00000
      4      -1.5015      1.00000
      5      -0.2617      1.00000
      6       0.5001      1.00000
      7       1.3508      1.00000
      8       2.4360      1.00000
      9       3.7923     -0.00044
     10       4.0830     -0.00000
     11       6.2564     -0.00000
     12       6.7287     -0.00000
     13       7.7146     -0.00000
     14       8.4657     -0.00000
     15       8.9623      0.00000
     16       9.3901      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6805      1.00000
      2      -4.6731      1.00000
      3      -3.3029      1.00000
      4      -1.5015      1.00000
      5      -0.2617      1.00000
      6       0.5001      1.00000
      7       1.3508      1.00000
      8       2.4360      1.00000
      9       3.7923     -0.00044
     10       4.0830     -0.00000
     11       6.2564     -0.00000
     12       6.7287     -0.00000
     13       7.7146     -0.00000
     14       8.4657     -0.00000
     15       8.9624      0.00000
     16       9.3872      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6805      1.00000
      2      -4.6731      1.00000
      3      -3.3029      1.00000
      4      -1.5015      1.00000
      5      -0.2617      1.00000
      6       0.5001      1.00000
      7       1.3508      1.00000
      8       2.4360      1.00000
      9       3.7923     -0.00044
     10       4.0830     -0.00000
     11       6.2564     -0.00000
     12       6.7287     -0.00000
     13       7.7146     -0.00000
     14       8.4657     -0.00000
     15       8.9624      0.00000
     16       9.4111      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6805      1.00000
      2      -4.6731      1.00000
      3      -3.3029      1.00000
      4      -1.5015      1.00000
      5      -0.2617      1.00000
      6       0.5001      1.00000
      7       1.3508      1.00000
      8       2.4360      1.00000
      9       3.7923     -0.00044
     10       4.0830     -0.00000
     11       6.2564     -0.00000
     12       6.7287     -0.00000
     13       7.7146     -0.00000
     14       8.4657     -0.00000
     15       8.9626      0.00000
     16       9.6290      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.2006      1.00000
      2      -3.1776      1.00000
      3      -2.1925      1.00000
      4      -2.1844      1.00000
      5      -1.0595      1.00000
      6      -0.6704      1.00000
      7       0.8124      1.00000
      8       1.5728      1.00000
      9       3.5947     -0.01773
     10       3.7498     -0.00119
     11       5.8265     -0.00000
     12       6.2210     -0.00000
     13       7.3726     -0.00000
     14       8.2021     -0.00000
     15       9.0446      0.00000
     16       9.3104      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2006      1.00000
      2      -3.1776      1.00000
      3      -2.1925      1.00000
      4      -2.1844      1.00000
      5      -1.0595      1.00000
      6      -0.6704      1.00000
      7       0.8124      1.00000
      8       1.5728      1.00000
      9       3.5947     -0.01773
     10       3.7498     -0.00119
     11       5.8265     -0.00000
     12       6.2210     -0.00000
     13       7.3726     -0.00000
     14       8.2021     -0.00000
     15       9.0445      0.00000
     16       9.3100      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2006      1.00000
      2      -3.1776      1.00000
      3      -2.1925      1.00000
      4      -2.1844      1.00000
      5      -1.0595      1.00000
      6      -0.6704      1.00000
      7       0.8124      1.00000
      8       1.5728      1.00000
      9       3.5947     -0.01773
     10       3.7498     -0.00119
     11       5.8265     -0.00000
     12       6.2210     -0.00000
     13       7.3726     -0.00000
     14       8.2021     -0.00000
     15       9.0445      0.00000
     16       9.3091      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9191      1.00000
      2      -6.9195      1.00000
      3      -5.5521      1.00000
      4      -3.7138      1.00000
      5      -1.2038      1.00000
      6       1.4336      1.00000
      7       4.3375     -0.00000
      8       5.4587     -0.00000
      9       5.8647     -0.00000
     10       6.5204     -0.00000
     11       6.8393     -0.00000
     12       7.3030     -0.00000
     13       7.7885     -0.00000
     14       7.8902     -0.00000
     15       8.0349     -0.00000
     16       9.6389      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9191      1.00000
      2      -6.9195      1.00000
      3      -5.5521      1.00000
      4      -3.7138      1.00000
      5      -1.2038      1.00000
      6       1.4336      1.00000
      7       4.3375     -0.00000
      8       5.4587     -0.00000
      9       5.8647     -0.00000
     10       6.5204     -0.00000
     11       6.8393     -0.00000
     12       7.3030     -0.00000
     13       7.7885     -0.00000
     14       7.8902     -0.00000
     15       8.0349     -0.00000
     16       9.6467      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9191      1.00000
      2      -6.9195      1.00000
      3      -5.5521      1.00000
      4      -3.7138      1.00000
      5      -1.2038      1.00000
      6       1.4336      1.00000
      7       4.3375     -0.00000
      8       5.4587     -0.00000
      9       5.8647     -0.00000
     10       6.5204     -0.00000
     11       6.8393     -0.00000
     12       7.3030     -0.00000
     13       7.7885     -0.00000
     14       7.8902     -0.00000
     15       8.0349     -0.00000
     16       9.4386      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1775      1.00000
      2      -5.1728      1.00000
      3      -3.8007      1.00000
      4      -1.9772      1.00000
      5       0.4437      1.00000
      6       1.9170      1.00000
      7       2.7947      1.00291
      8       3.5384     -0.03033
      9       4.4564     -0.00000
     10       4.6096     -0.00000
     11       5.5202     -0.00000
     12       6.0661     -0.00000
     13       6.6719     -0.00000
     14       7.1771     -0.00000
     15       8.4540     -0.00000
     16       8.8267      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1775      1.00000
      2      -5.1728      1.00000
      3      -3.8007      1.00000
      4      -1.9772      1.00000
      5       0.4437      1.00000
      6       1.9170      1.00000
      7       2.7947      1.00291
      8       3.5384     -0.03033
      9       4.4564     -0.00000
     10       4.6096     -0.00000
     11       5.5202     -0.00000
     12       6.0661     -0.00000
     13       6.6719     -0.00000
     14       7.1771     -0.00000
     15       8.4918     -0.00000
     16       8.9652      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1775      1.00000
      2      -5.1728      1.00000
      3      -3.8007      1.00000
      4      -1.9772      1.00000
      5       0.4437      1.00000
      6       1.9170      1.00000
      7       2.7947      1.00291
      8       3.5384     -0.03033
      9       4.4564     -0.00000
     10       4.6096     -0.00000
     11       5.5202     -0.00000
     12       6.0661     -0.00000
     13       6.6719     -0.00000
     14       7.1771     -0.00000
     15       8.4662     -0.00000
     16       8.8650      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1775      1.00000
      2      -5.1728      1.00000
      3      -3.8007      1.00000
      4      -1.9772      1.00000
      5       0.4437      1.00000
      6       1.9170      1.00000
      7       2.7947      1.00291
      8       3.5384     -0.03033
      9       4.4564     -0.00000
     10       4.6096     -0.00000
     11       5.5202     -0.00000
     12       6.0661     -0.00000
     13       6.6719     -0.00000
     14       7.1771     -0.00000
     15       8.4537     -0.00000
     16       8.8248      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1775      1.00000
      2      -5.1728      1.00000
      3      -3.8007      1.00000
      4      -1.9772      1.00000
      5       0.4437      1.00000
      6       1.9170      1.00000
      7       2.7947      1.00291
      8       3.5384     -0.03033
      9       4.4564     -0.00000
     10       4.6096     -0.00000
     11       5.5202     -0.00000
     12       6.0661     -0.00000
     13       6.6719     -0.00000
     14       7.1771     -0.00000
     15       8.4559     -0.00000
     16       8.9723      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1775      1.00000
      2      -5.1728      1.00000
      3      -3.8007      1.00000
      4      -1.9772      1.00000
      5       0.4437      1.00000
      6       1.9170      1.00000
      7       2.7947      1.00291
      8       3.5384     -0.03033
      9       4.4564     -0.00000
     10       4.6096     -0.00000
     11       5.5202     -0.00000
     12       6.0661     -0.00000
     13       6.6719     -0.00000
     14       7.1771     -0.00000
     15       8.4867     -0.00000
     16       8.8749      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9320      1.00000
      2      -2.9275      1.00000
      3      -1.5765      1.00000
      4      -1.2004      1.00000
      5      -0.3111      1.00000
      6       0.1888      1.00000
      7       1.3223      1.00000
      8       2.8098      1.00389
      9       3.1739      0.80086
     10       4.0832     -0.00000
     11       4.8500     -0.00000
     12       5.6145     -0.00000
     13       5.9082     -0.00000
     14       6.8001     -0.00000
     15       7.9195     -0.00000
     16       8.2783     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9320      1.00000
      2      -2.9275      1.00000
      3      -1.5765      1.00000
      4      -1.2004      1.00000
      5      -0.3111      1.00000
      6       0.1888      1.00000
      7       1.3223      1.00000
      8       2.8098      1.00389
      9       3.1739      0.80086
     10       4.0832     -0.00000
     11       4.8500     -0.00000
     12       5.6145     -0.00000
     13       5.9082     -0.00000
     14       6.8001     -0.00000
     15       7.9195     -0.00000
     16       8.3158     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9320      1.00000
      2      -2.9275      1.00000
      3      -1.5765      1.00000
      4      -1.2004      1.00000
      5      -0.3111      1.00000
      6       0.1888      1.00000
      7       1.3223      1.00000
      8       2.8098      1.00389
      9       3.1739      0.80086
     10       4.0832     -0.00000
     11       4.8500     -0.00000
     12       5.6145     -0.00000
     13       5.9082     -0.00000
     14       6.8001     -0.00000
     15       7.9194     -0.00000
     16       8.2819     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9320      1.00000
      2      -2.9275      1.00000
      3      -1.5765      1.00000
      4      -1.2004      1.00000
      5      -0.3111      1.00000
      6       0.1888      1.00000
      7       1.3223      1.00000
      8       2.8098      1.00389
      9       3.1739      0.80086
     10       4.0832     -0.00000
     11       4.8500     -0.00000
     12       5.6145     -0.00000
     13       5.9082     -0.00000
     14       6.8001     -0.00000
     15       7.9199     -0.00000
     16       8.4345     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9320      1.00000
      2      -2.9275      1.00000
      3      -1.5765      1.00000
      4      -1.2004      1.00000
      5      -0.3111      1.00000
      6       0.1888      1.00000
      7       1.3223      1.00000
      8       2.8098      1.00389
      9       3.1739      0.80086
     10       4.0832     -0.00000
     11       4.8500     -0.00000
     12       5.6145     -0.00000
     13       5.9082     -0.00000
     14       6.8001     -0.00000
     15       7.9197     -0.00000
     16       8.3536     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9320      1.00000
      2      -2.9275      1.00000
      3      -1.5765      1.00000
      4      -1.2004      1.00000
      5      -0.3111      1.00000
      6       0.1888      1.00000
      7       1.3223      1.00000
      8       2.8098      1.00389
      9       3.1739      0.80086
     10       4.0832     -0.00000
     11       4.8500     -0.00000
     12       5.6145     -0.00000
     13       5.9082     -0.00000
     14       6.8001     -0.00000
     15       7.9239     -0.00000
     16       8.3320     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1797      1.00000
      2      -3.1755      1.00000
      3      -1.8123      1.00000
      4      -0.0686      1.00000
      5       1.2094      1.00000
      6       1.2228      1.00000
      7       1.7907      1.00000
      8       2.2009      1.00000
      9       2.9428      1.02582
     10       3.4594     -0.02899
     11       4.2177     -0.00000
     12       5.3042     -0.00000
     13       5.3470     -0.00000
     14       6.0085     -0.00000
     15       7.8864     -0.00000
     16       7.9277     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1797      1.00000
      2      -3.1755      1.00000
      3      -1.8123      1.00000
      4      -0.0686      1.00000
      5       1.2094      1.00000
      6       1.2228      1.00000
      7       1.7907      1.00000
      8       2.2009      1.00000
      9       2.9428      1.02582
     10       3.4594     -0.02899
     11       4.2177     -0.00000
     12       5.3042     -0.00000
     13       5.3470     -0.00000
     14       6.0085     -0.00000
     15       7.8751     -0.00000
     16       7.9170     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1797      1.00000
      2      -3.1755      1.00000
      3      -1.8123      1.00000
      4      -0.0686      1.00000
      5       1.2094      1.00000
      6       1.2228      1.00000
      7       1.7907      1.00000
      8       2.2009      1.00000
      9       2.9428      1.02582
     10       3.4594     -0.02899
     11       4.2177     -0.00000
     12       5.3042     -0.00000
     13       5.3470     -0.00000
     14       6.0085     -0.00000
     15       7.8843     -0.00000
     16       7.9234     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.7001      1.00000
      2      -1.6738      1.00000
      3      -0.7320      1.00000
      4      -0.6816      1.00000
      5       0.3916      1.00000
      6       0.7532      1.00000
      7       1.0148      1.00000
      8       1.7987      1.00000
      9       2.3238      1.00000
     10       2.5882      1.00001
     11       3.9141     -0.00001
     12       5.1982     -0.00000
     13       5.4482     -0.00000
     14       5.6008     -0.00000
     15       7.3050     -0.00000
     16       7.6668     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7001      1.00000
      2      -1.6738      1.00000
      3      -0.7320      1.00000
      4      -0.6816      1.00000
      5       0.3916      1.00000
      6       0.7532      1.00000
      7       1.0148      1.00000
      8       1.7987      1.00000
      9       2.3238      1.00000
     10       2.5882      1.00001
     11       3.9141     -0.00001
     12       5.1982     -0.00000
     13       5.4482     -0.00000
     14       5.6008     -0.00000
     15       7.3048     -0.00000
     16       7.6359     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7001      1.00000
      2      -1.6738      1.00000
      3      -0.7320      1.00000
      4      -0.6816      1.00000
      5       0.3916      1.00000
      6       0.7532      1.00000
      7       1.0148      1.00000
      8       1.7987      1.00000
      9       2.3238      1.00000
     10       2.5882      1.00001
     11       3.9141     -0.00001
     12       5.1982     -0.00000
     13       5.4482     -0.00000
     14       5.6008     -0.00000
     15       7.3047     -0.00000
     16       7.6402     -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  15.757   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.765  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.757
 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  15.757  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.765  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.757
 total augmentation occupancy for first ion, spin component:           1
116.416 -62.175   0.000  -0.163  -0.000  -0.000  -0.009   0.000
-62.175  33.206   0.000   0.078   0.000  -0.000   0.006  -0.000
  0.000   0.000   2.106   0.000  -0.000  -0.326  -0.000   0.000
 -0.163   0.078   0.000   1.612   0.000  -0.000  -0.248  -0.000
 -0.000   0.000  -0.000   0.000   2.106   0.000  -0.000  -0.326
 -0.000  -0.000  -0.326  -0.000   0.000   0.051   0.000  -0.000
 -0.009   0.006  -0.000  -0.248  -0.000   0.000   0.038   0.000
  0.000  -0.000   0.000  -0.000  -0.326  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0012: real time      0.0012
    FORHF :  cpu time    197.7271: real time    198.4432
    FORNL :  cpu time      0.2602: real time      0.2621
    FORCOR:  cpu time      1.2649: real time      1.2682
    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
 -----------------------------------------------------------------------------------------------
   -.315E-05 0.128E-05 0.183E+03   0.446E-13 0.252E-13 -.182E+03   0.382E-05 -.151E-05 -.101E+01
   0.446E-05 0.333E-06 0.933E+02   0.672E-14 0.464E-14 -.933E+02   -.651E-05 -.101E-05 -.169E-01
   -.157E-05 -.439E-06 -.426E-01   -.152E-12 -.809E-13 0.494E-01   0.280E-05 0.787E-06 0.581E-02
   0.579E-05 0.569E-06 -.934E+02   0.145E-12 0.756E-13 0.933E+02   -.727E-05 -.513E-06 0.219E-01
   -.259E-05 0.310E-05 -.182E+03   -.400E-13 -.210E-13 0.182E+03   0.333E-05 -.353E-05 0.997E+00
 -----------------------------------------------------------------------------------------------
   0.144E-05 0.414E-05 0.207E-01   0.439E-14 0.346E-14 -.568E-13   -.383E-05 -.577E-05 -.230E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001     -0.000000     -0.001422
      0.00000      0.00000      2.37289        -0.000001     -0.000000      0.007127
      1.42873      0.82488      4.66922         0.000001      0.000000      0.008487
      2.85746      1.64976      6.96664        -0.000001      0.000000     -0.000114
      0.00000      0.00000      9.34172         0.000001     -0.000000     -0.014078
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000002      0.020649


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89048645 eV

  energy  without entropy=      -13.89223524  energy(sigma->0) =      -13.89106938
 
 d Force =-0.5719789E-05[-0.770E-05,-0.374E-05]  d Energy =-0.1758440E-05-0.396E-05
 d Force = 0.8189628E-01[ 0.819E-01, 0.819E-01]  d Ewald  = 0.8189628E-01-0.128E-10


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


    POTLOK:  cpu time      1.2567: real time      1.2599


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.155E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.8806
 eigenvalue spectrum of G is  1.8806  1.8806


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


    WAVPRE:  cpu time      0.0040: real time      0.0462
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0540: real time      0.0542
    POTLOK:  cpu time      1.2582: real time      1.2613
    EDDIAG:  cpu time    249.2802: real time    250.2268
    CHARGE:  cpu time      0.1434: real time      0.1441
 writing wavefunctions
     LOOP+:  cpu time   3216.6363: real time   3229.0742


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


    POTLOK:  cpu time      0.4572: real time      0.4587
    SETDIJ:  cpu time      0.7995: real time      0.8013
    TRIAL :  cpu time    249.8407: real time    250.7798
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1436: real time      0.1442
    --------------------------------------------
      LOOP:  cpu time    251.2452: real time    252.2628

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1148434E-02  (-0.5160091E-02)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0010627 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.86556910
  -Hartree energ DENC   =      -710.40537581
  -exchange      EXHF   =        33.33808598
  -V(xc)+E(xc)   XCENC  =       -83.53248717
  PAW double counting   =    101736.78180397  -101635.82917926
  entropy T*S    EENTRO =         0.00178435
  eigenvalues    EBANDS =       -34.69091659
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88933646 eV

  energy without entropy =      -13.89112082  energy(sigma->0) =      -13.88993125
  exchange ACFDT corr.  =        -0.00220237  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4577: real time      0.4592
    SETDIJ:  cpu time      0.7955: real time      0.7973
    TRIAL :  cpu time    249.3326: real time    250.2705
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1442: real time      0.1449
    --------------------------------------------
      LOOP:  cpu time    250.7327: real time    251.6745

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6780828E-03  (-0.4868650E-02)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0010622 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.86556910
  -Hartree energ DENC   =      -710.45552063
  -exchange      EXHF   =        33.33834986
  -V(xc)+E(xc)   XCENC  =       -83.53239615
  PAW double counting   =    101737.44182486  -101636.48921815
  entropy T*S    EENTRO =         0.00178626
  eigenvalues    EBANDS =       -34.64043587
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88865838 eV

  energy without entropy =      -13.89044465  energy(sigma->0) =      -13.88925380
  exchange ACFDT corr.  =        -0.00220136  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4579: real time      0.4594
    SETDIJ:  cpu time      0.8000: real time      0.8018
    TRIAL :  cpu time    249.3253: real time    250.2557
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1432: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time    250.7292: real time    251.6635

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1626666E-02  (-0.7980642E-04)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0010615 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.86556910
  -Hartree energ DENC   =      -710.47846107
  -exchange      EXHF   =        33.33855236
  -V(xc)+E(xc)   XCENC  =       -83.53232867
  PAW double counting   =    101738.21333941  -101637.26071608
  entropy T*S    EENTRO =         0.00178431
  eigenvalues    EBANDS =       -34.61941062
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89028505 eV

  energy without entropy =      -13.89206936  energy(sigma->0) =      -13.89087982
  exchange ACFDT corr.  =        -0.00220485  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4565: real time      0.4579
    SETDIJ:  cpu time      0.7975: real time      0.7992
    TRIAL :  cpu time    249.9619: real time    250.9008
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1445: real time      0.1452
    --------------------------------------------
      LOOP:  cpu time    251.3630: real time    252.3057

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7187240E-04  (-0.6460488E-03)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0010608 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.86556910
  -Hartree energ DENC   =      -710.46930607
  -exchange      EXHF   =        33.33861586
  -V(xc)+E(xc)   XCENC  =       -83.53230902
  PAW double counting   =    101738.62181087  -101637.66919100
  entropy T*S    EENTRO =         0.00178232
  eigenvalues    EBANDS =       -34.62871521
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89035692 eV

  energy without entropy =      -13.89213924  energy(sigma->0) =      -13.89095103
  exchange ACFDT corr.  =        -0.00220057  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4581: real time      0.4595
    SETDIJ:  cpu time      0.7998: real time      0.8016
    TRIAL :  cpu time    250.3746: real time    251.3199
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1443: real time      0.1450
    --------------------------------------------
      LOOP:  cpu time    251.7793: real time    252.7285

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1188419E-03  (-0.7006859E-03)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0010602 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.86556910
  -Hartree energ DENC   =      -710.45761754
  -exchange      EXHF   =        33.33861635
  -V(xc)+E(xc)   XCENC  =       -83.53231112
  PAW double counting   =    101738.75235566  -101637.79974448
  entropy T*S    EENTRO =         0.00178262
  eigenvalues    EBANDS =       -34.64027262
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89023808 eV

  energy without entropy =      -13.89202070  energy(sigma->0) =      -13.89083229
  exchange ACFDT corr.  =        -0.00220076  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4572: real time      0.4587
    SETDIJ:  cpu time      0.7985: real time      0.8002
    TRIAL :  cpu time    249.6507: real time    250.5905
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1438: real time      0.1445
    --------------------------------------------
      LOOP:  cpu time    251.0530: real time    251.9966

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2239983E-03  (-0.2202636E-04)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0010596 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.86556910
  -Hartree energ DENC   =      -710.45940021
  -exchange      EXHF   =        33.33862319
  -V(xc)+E(xc)   XCENC  =       -83.53231003
  PAW double counting   =    101738.76483923  -101637.81220575
  entropy T*S    EENTRO =         0.00178344
  eigenvalues    EBANDS =       -34.63874449
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89046208 eV

  energy without entropy =      -13.89224552  energy(sigma->0) =      -13.89105656
  exchange ACFDT corr.  =        -0.00220081  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4575: real time      0.4589
    SETDIJ:  cpu time      0.7986: real time      0.8003
    TRIAL :  cpu time    249.0455: real time    249.9755
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1435: real time      0.1442
    --------------------------------------------
      LOOP:  cpu time    250.4477: real time    251.3816

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1856348E-04  (-0.8071855E-04)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0010592 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.86556910
  -Hartree energ DENC   =      -710.46486730
  -exchange      EXHF   =        33.33862366
  -V(xc)+E(xc)   XCENC  =       -83.53231028
  PAW double counting   =    101738.77105970  -101637.81842281
  entropy T*S    EENTRO =         0.00178338
  eigenvalues    EBANDS =       -34.63330040
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89048064 eV

  energy without entropy =      -13.89226402  energy(sigma->0) =      -13.89107510
  exchange ACFDT corr.  =        -0.00220084  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4573: real time      0.4587
    SETDIJ:  cpu time      0.7998: real time      0.8015
    TRIAL :  cpu time    249.8104: real time    250.7453
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1438: real time      0.1445
    --------------------------------------------
      LOOP:  cpu time    251.2140: real time    252.1527

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1942527E-04  (-0.1007328E-03)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0010589 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.86556910
  -Hartree energ DENC   =      -710.46420032
  -exchange      EXHF   =        33.33860711
  -V(xc)+E(xc)   XCENC  =       -83.53231590
  PAW double counting   =    101738.74081634  -101637.78820014
  entropy T*S    EENTRO =         0.00178288
  eigenvalues    EBANDS =       -34.63390503
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89046121 eV

  energy without entropy =      -13.89224410  energy(sigma->0) =      -13.89105551
  exchange ACFDT corr.  =        -0.00220096  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4569: real time      0.4584
    SETDIJ:  cpu time      0.7992: real time      0.8010
    TRIAL :  cpu time    249.7926: real time    250.7389
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1441: real time      0.1448
    --------------------------------------------
      LOOP:  cpu time    251.1955: real time    252.1457

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3072568E-04  (-0.5008133E-05)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0010587 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.86556910
  -Hartree energ DENC   =      -710.46014915
  -exchange      EXHF   =        33.33859129
  -V(xc)+E(xc)   XCENC  =       -83.53232198
  PAW double counting   =    101738.54751768  -101637.59489723
  entropy T*S    EENTRO =         0.00178257
  eigenvalues    EBANDS =       -34.63796879
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89049194 eV

  energy without entropy =      -13.89227451  energy(sigma->0) =      -13.89108613
  exchange ACFDT corr.  =        -0.00220109  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4582: real time      0.4596
    SETDIJ:  cpu time      0.7998: real time      0.8015
    TRIAL :  cpu time    250.4346: real time    251.3806
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1440: real time      0.1447
    --------------------------------------------
      LOOP:  cpu time    251.8391: real time    252.7890

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3972895E-05  (-0.1002826E-04)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0010586 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.86556910
  -Hartree energ DENC   =      -710.45825574
  -exchange      EXHF   =        33.33858770
  -V(xc)+E(xc)   XCENC  =       -83.53232371
  PAW double counting   =    101738.35798594  -101637.40536592
  entropy T*S    EENTRO =         0.00178268
  eigenvalues    EBANDS =       -34.63986010
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89049591 eV

  energy without entropy =      -13.89227859  energy(sigma->0) =      -13.89109014
  exchange ACFDT corr.  =        -0.00220116  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4579: real time      0.4594
    SETDIJ:  cpu time      0.8019: real time      0.8037
    TRIAL :  cpu time    249.6882: real time    250.6072
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1439: real time      0.1446
    --------------------------------------------
      LOOP:  cpu time    251.0946: real time    252.0175

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2969088E-05  (-0.1434060E-04)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0010584 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.86556910
  -Hartree energ DENC   =      -710.45972863
  -exchange      EXHF   =        33.33859675
  -V(xc)+E(xc)   XCENC  =       -83.53232109
  PAW double counting   =    101738.21041816  -101637.25780545
  entropy T*S    EENTRO =         0.00178288
  eigenvalues    EBANDS =       -34.63838871
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89049294 eV

  energy without entropy =      -13.89227583  energy(sigma->0) =      -13.89108724
  exchange ACFDT corr.  =        -0.00220117  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4570: real time      0.4584
    SETDIJ:  cpu time      0.7990: real time      0.8005
    TRIAL :  cpu time    249.7571: real time    250.6883
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    249.0154: real time    249.9562
    CHARGE:  cpu time      0.1432: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time    500.1744: real time    502.0501

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4238281E-05  (-0.9647595E-06)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0010583 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.86556910
  -Hartree energ DENC   =      -710.46168371
  -exchange      EXHF   =        33.33861183
  -V(xc)+E(xc)   XCENC  =       -83.53231777
  PAW double counting   =    101738.08008760  -101637.12747631
  entropy T*S    EENTRO =         0.00178284
  eigenvalues    EBANDS =       -34.63645128
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89049718 eV

  energy without entropy =      -13.89228003  energy(sigma->0) =      -13.89109146
  exchange ACFDT corr.  =        -0.00220117  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9933


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8079       2 -69.6938       3 -69.7478       4 -69.7039       5 -69.8216
 
 
 
 E-fermi :   3.2502     XC(G=0):  -5.1118     alpha+bet : -8.9779

 Fermi energy:         3.2501568928

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8953      1.00000
      2      -9.9045      1.00000
      3      -8.5516      1.00000
      4      -6.7235      1.00000
      5      -4.2407      1.00000
      6      -1.5050      1.00000
      7       1.7805      1.00000
      8       4.6630     -0.00000
      9       5.3567     -0.00000
     10       7.9088     -0.00000
     11       8.0047     -0.00000
     12      11.8857      0.00000
     13      12.2068      0.00000
     14      16.0452      0.00000
     15      16.0884      0.00000
     16      16.1425      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6477      1.00000
      2      -9.6562      1.00000
      3      -8.3020      1.00000
      4      -6.4722      1.00000
      5      -3.9840      1.00000
      6      -1.2543      1.00000
      7       2.0347      1.00000
      8       4.8812     -0.00000
      9       5.5644     -0.00000
     10       8.1082     -0.00000
     11       8.2003     -0.00000
     12      12.0234      0.00000
     13      12.3020      0.00000
     14      12.8229      0.00000
     15      13.6312      0.00000
     16      14.1658      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6477      1.00000
      2      -9.6562      1.00000
      3      -8.3020      1.00000
      4      -6.4722      1.00000
      5      -3.9840      1.00000
      6      -1.2543      1.00000
      7       2.0347      1.00000
      8       4.8812     -0.00000
      9       5.5644     -0.00000
     10       8.1082     -0.00000
     11       8.2003     -0.00000
     12      12.0234      0.00000
     13      12.3020      0.00000
     14      12.8229      0.00000
     15      13.6312      0.00000
     16      14.1788      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6477      1.00000
      2      -9.6562      1.00000
      3      -8.3020      1.00000
      4      -6.4722      1.00000
      5      -3.9840      1.00000
      6      -1.2543      1.00000
      7       2.0347      1.00000
      8       4.8812     -0.00000
      9       5.5644     -0.00000
     10       8.1082     -0.00000
     11       8.2003     -0.00000
     12      12.0234      0.00000
     13      12.3020      0.00000
     14      12.8229      0.00000
     15      13.6313      0.00000
     16      14.3900      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9046      1.00000
      2      -8.9108      1.00000
      3      -7.5529      1.00000
      4      -5.7187      1.00000
      5      -3.2170      1.00000
      6      -0.5057      1.00000
      7       2.7694      1.00176
      8       5.5069     -0.00000
      9       6.1781     -0.00000
     10       8.3814     -0.00000
     11       8.7449      0.00000
     12       9.2791      0.00000
     13       9.7552      0.00000
     14      10.8298      0.00000
     15      12.2697      0.00000
     16      12.6251      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9046      1.00000
      2      -8.9108      1.00000
      3      -7.5529      1.00000
      4      -5.7187      1.00000
      5      -3.2170      1.00000
      6      -0.5057      1.00000
      7       2.7694      1.00176
      8       5.5069     -0.00000
      9       6.1781     -0.00000
     10       8.3814     -0.00000
     11       8.7449      0.00000
     12       9.2791      0.00000
     13       9.7552      0.00000
     14      10.8298      0.00000
     15      12.3892      0.00000
     16      12.6254      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9046      1.00000
      2      -8.9108      1.00000
      3      -7.5529      1.00000
      4      -5.7187      1.00000
      5      -3.2170      1.00000
      6      -0.5057      1.00000
      7       2.7694      1.00176
      8       5.5069     -0.00000
      9       6.1781     -0.00000
     10       8.3814     -0.00000
     11       8.7449      0.00000
     12       9.2791      0.00000
     13       9.7552      0.00000
     14      10.8298      0.00000
     15      12.2690      0.00000
     16      12.6248      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6653      1.00000
      2      -7.6673      1.00000
      3      -6.3031      1.00000
      4      -4.4644      1.00000
      5      -1.9513      1.00000
      6       0.7163      1.00000
      7       3.7660     -0.00081
      8       5.0182     -0.00000
      9       6.0040     -0.00000
     10       6.7070     -0.00000
     11       7.1860     -0.00000
     12       7.3428     -0.00000
     13       8.7911      0.00000
     14       9.7207      0.00000
     15       9.9660      0.00000
     16      11.1179      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6653      1.00000
      2      -7.6673      1.00000
      3      -6.3031      1.00000
      4      -4.4644      1.00000
      5      -1.9513      1.00000
      6       0.7163      1.00000
      7       3.7660     -0.00081
      8       5.0182     -0.00000
      9       6.0040     -0.00000
     10       6.7070     -0.00000
     11       7.1860     -0.00000
     12       7.3428     -0.00000
     13       8.7911      0.00000
     14       9.7207      0.00000
     15       9.9660      0.00000
     16      10.8776      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6653      1.00000
      2      -7.6673      1.00000
      3      -6.3031      1.00000
      4      -4.4644      1.00000
      5      -1.9513      1.00000
      6       0.7163      1.00000
      7       3.7660     -0.00081
      8       5.0182     -0.00000
      9       6.0040     -0.00000
     10       6.7070     -0.00000
     11       7.1860     -0.00000
     12       7.3428     -0.00000
     13       8.7911      0.00000
     14       9.7207      0.00000
     15       9.9660      0.00000
     16      10.8776      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9271      1.00000
      2      -5.9223      1.00000
      3      -4.5516      1.00000
      4      -2.7189      1.00000
      5      -0.2702      1.00000
      6       1.1879      1.00000
      7       2.1179      1.00000
      8       2.8817      1.01285
      9       3.7959     -0.00039
     10       5.4575     -0.00000
     11       5.7292     -0.00000
     12       7.7308     -0.00000
     13       8.1959     -0.00000
     14       8.6825     -0.00000
     15       9.9674      0.00000
     16      10.9560      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9271      1.00000
      2      -5.9223      1.00000
      3      -4.5516      1.00000
      4      -2.7189      1.00000
      5      -0.2702      1.00000
      6       1.1879      1.00000
      7       2.1179      1.00000
      8       2.8817      1.01285
      9       3.7959     -0.00039
     10       5.4575     -0.00000
     11       5.7292     -0.00000
     12       7.7308     -0.00000
     13       8.1959     -0.00000
     14       8.6825     -0.00000
     15       9.9669      0.00000
     16      10.9273      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9271      1.00000
      2      -5.9223      1.00000
      3      -4.5516      1.00000
      4      -2.7189      1.00000
      5      -0.2702      1.00000
      6       1.1879      1.00000
      7       2.1179      1.00000
      8       2.8817      1.01285
      9       3.7959     -0.00039
     10       5.4575     -0.00000
     11       5.7292     -0.00000
     12       7.7308     -0.00000
     13       8.1959     -0.00000
     14       8.6825     -0.00000
     15       9.9669      0.00000
     16      10.8886      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6861      1.00000
      2      -3.6762      1.00000
      3      -2.3192      1.00000
      4      -1.9546      1.00000
      5      -1.0439      1.00000
      6      -0.5298      1.00000
      7       0.5953      1.00000
      8       2.1831      1.00000
      9       2.5843      1.00001
     10       4.6682     -0.00000
     11       4.8776     -0.00000
     12       7.1622     -0.00000
     13       7.6587     -0.00000
     14       9.7900      0.00000
     15       9.9889      0.00000
     16      10.4994      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6861      1.00000
      2      -3.6762      1.00000
      3      -2.3192      1.00000
      4      -1.9546      1.00000
      5      -1.0439      1.00000
      6      -0.5298      1.00000
      7       0.5953      1.00000
      8       2.1831      1.00000
      9       2.5843      1.00001
     10       4.6682     -0.00000
     11       4.8776     -0.00000
     12       7.1622     -0.00000
     13       7.6587     -0.00000
     14       9.7899      0.00000
     15       9.9895      0.00000
     16      10.5074      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6861      1.00000
      2      -3.6762      1.00000
      3      -2.3192      1.00000
      4      -1.9546      1.00000
      5      -1.0439      1.00000
      6      -0.5298      1.00000
      7       0.5953      1.00000
      8       2.1831      1.00000
      9       2.5843      1.00001
     10       4.6682     -0.00000
     11       4.8776     -0.00000
     12       7.1622     -0.00000
     13       7.6587     -0.00000
     14       9.7900      0.00000
     15       9.9876      0.00000
     16      10.5068      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1523      1.00000
      2      -9.1593      1.00000
      3      -7.8027      1.00000
      4      -5.9698      1.00000
      5      -3.4722      1.00000
      6      -0.7545      1.00000
      7       2.5300      1.00000
      8       5.3070     -0.00000
      9       5.9764     -0.00000
     10       8.4872     -0.00000
     11       8.5539     -0.00000
     12      10.9661      0.00000
     13      11.0120      0.00000
     14      11.5585      0.00000
     15      11.7316      0.00000
     16      12.6085      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1523      1.00000
      2      -9.1593      1.00000
      3      -7.8027      1.00000
      4      -5.9698      1.00000
      5      -3.4722      1.00000
      6      -0.7545      1.00000
      7       2.5300      1.00000
      8       5.3070     -0.00000
      9       5.9764     -0.00000
     10       8.4872     -0.00000
     11       8.5539     -0.00000
     12      10.9661      0.00000
     13      11.0120      0.00000
     14      11.5586      0.00000
     15      11.7321      0.00000
     16      12.5818      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1523      1.00000
      2      -9.1593      1.00000
      3      -7.8027      1.00000
      4      -5.9698      1.00000
      5      -3.4722      1.00000
      6      -0.7545      1.00000
      7       2.5300      1.00000
      8       5.3070     -0.00000
      9       5.9764     -0.00000
     10       8.4872     -0.00000
     11       8.5539     -0.00000
     12      10.9661      0.00000
     13      11.0120      0.00000
     14      11.5587      0.00000
     15      11.7336      0.00000
     16      12.5923      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1612      1.00000
      2      -8.1650      1.00000
      3      -6.8033      1.00000
      4      -4.9660      1.00000
      5      -2.4552      1.00000
      6       0.2349      1.00000
      7       3.4543     -0.02709
      8       5.9984     -0.00000
      9       6.7210     -0.00000
     10       7.2798     -0.00000
     11       7.9528     -0.00000
     12       8.9578      0.00000
     13       9.1822      0.00000
     14       9.5912      0.00000
     15       9.8103      0.00000
     16      10.2778      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1612      1.00000
      2      -8.1650      1.00000
      3      -6.8033      1.00000
      4      -4.9660      1.00000
      5      -2.4552      1.00000
      6       0.2349      1.00000
      7       3.4543     -0.02709
      8       5.9984     -0.00000
      9       6.7210     -0.00000
     10       7.2798     -0.00000
     11       7.9528     -0.00000
     12       8.9578      0.00000
     13       9.1822      0.00000
     14       9.5912      0.00000
     15       9.8103      0.00000
     16      10.2782      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1612      1.00000
      2      -8.1650      1.00000
      3      -6.8033      1.00000
      4      -4.9660      1.00000
      5      -2.4552      1.00000
      6       0.2349      1.00000
      7       3.4543     -0.02709
      8       5.9984     -0.00000
      9       6.7210     -0.00000
     10       7.2798     -0.00000
     11       7.9528     -0.00000
     12       8.9578      0.00000
     13       9.1822      0.00000
     14       9.5912      0.00000
     15       9.8103      0.00000
     16      10.2785      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1612      1.00000
      2      -8.1650      1.00000
      3      -6.8033      1.00000
      4      -4.9660      1.00000
      5      -2.4552      1.00000
      6       0.2349      1.00000
      7       3.4543     -0.02709
      8       5.9984     -0.00000
      9       6.7210     -0.00000
     10       7.2798     -0.00000
     11       7.9528     -0.00000
     12       8.9578      0.00000
     13       9.1822      0.00000
     14       9.5912      0.00000
     15       9.8103      0.00000
     16      10.2778      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1612      1.00000
      2      -8.1650      1.00000
      3      -6.8033      1.00000
      4      -4.9660      1.00000
      5      -2.4552      1.00000
      6       0.2349      1.00000
      7       3.4543     -0.02709
      8       5.9984     -0.00000
      9       6.7210     -0.00000
     10       7.2798     -0.00000
     11       7.9528     -0.00000
     12       8.9578      0.00000
     13       9.1822      0.00000
     14       9.5912      0.00000
     15       9.8103      0.00000
     16      10.2792      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1612      1.00000
      2      -8.1650      1.00000
      3      -6.8033      1.00000
      4      -4.9660      1.00000
      5      -2.4552      1.00000
      6       0.2349      1.00000
      7       3.4543     -0.02709
      8       5.9984     -0.00000
      9       6.7210     -0.00000
     10       7.2798     -0.00000
     11       7.9528     -0.00000
     12       8.9578      0.00000
     13       9.1822      0.00000
     14       9.5912      0.00000
     15       9.8103      0.00000
     16      10.2779      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6723      1.00000
      2      -6.6708      1.00000
      3      -5.3023      1.00000
      4      -3.4643      1.00000
      5      -0.9602      1.00000
      6       1.6230      1.00000
      7       3.1742      0.79743
      8       4.2546     -0.00000
      9       5.1572     -0.00000
     10       5.6270     -0.00000
     11       7.1483     -0.00000
     12       7.4985     -0.00000
     13       8.0385     -0.00000
     14       8.4891     -0.00000
     15       9.0549      0.00000
     16       9.6592      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6723      1.00000
      2      -6.6708      1.00000
      3      -5.3023      1.00000
      4      -3.4643      1.00000
      5      -0.9602      1.00000
      6       1.6230      1.00000
      7       3.1742      0.79743
      8       4.2546     -0.00000
      9       5.1572     -0.00000
     10       5.6270     -0.00000
     11       7.1483     -0.00000
     12       7.4985     -0.00000
     13       8.0385     -0.00000
     14       8.4891     -0.00000
     15       9.0549      0.00000
     16       9.6592      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6723      1.00000
      2      -6.6708      1.00000
      3      -5.3023      1.00000
      4      -3.4643      1.00000
      5      -0.9602      1.00000
      6       1.6230      1.00000
      7       3.1742      0.79743
      8       4.2546     -0.00000
      9       5.1572     -0.00000
     10       5.6270     -0.00000
     11       7.1483     -0.00000
     12       7.4985     -0.00000
     13       8.0385     -0.00000
     14       8.4891     -0.00000
     15       9.0549      0.00000
     16       9.6592      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6723      1.00000
      2      -6.6708      1.00000
      3      -5.3023      1.00000
      4      -3.4643      1.00000
      5      -0.9602      1.00000
      6       1.6230      1.00000
      7       3.1742      0.79743
      8       4.2546     -0.00000
      9       5.1572     -0.00000
     10       5.6270     -0.00000
     11       7.1483     -0.00000
     12       7.4985     -0.00000
     13       8.0385     -0.00000
     14       8.4891     -0.00000
     15       9.0549      0.00000
     16       9.6592      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6723      1.00000
      2      -6.6708      1.00000
      3      -5.3023      1.00000
      4      -3.4643      1.00000
      5      -0.9602      1.00000
      6       1.6230      1.00000
      7       3.1742      0.79743
      8       4.2546     -0.00000
      9       5.1572     -0.00000
     10       5.6270     -0.00000
     11       7.1483     -0.00000
     12       7.4985     -0.00000
     13       8.0385     -0.00000
     14       8.4891     -0.00000
     15       9.0549      0.00000
     16       9.6595      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6723      1.00000
      2      -6.6708      1.00000
      3      -5.3023      1.00000
      4      -3.4643      1.00000
      5      -0.9602      1.00000
      6       1.6230      1.00000
      7       3.1742      0.79743
      8       4.2546     -0.00000
      9       5.1572     -0.00000
     10       5.6270     -0.00000
     11       7.1483     -0.00000
     12       7.4985     -0.00000
     13       8.0385     -0.00000
     14       8.4891     -0.00000
     15       9.0549      0.00000
     16       9.6593      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6819      1.00000
      2      -4.6738      1.00000
      3      -3.3034      1.00000
      4      -1.5020      1.00000
      5      -0.2631      1.00000
      6       0.4998      1.00000
      7       1.3507      1.00000
      8       2.4357      1.00000
      9       3.7922     -0.00043
     10       4.0826     -0.00000
     11       6.2567     -0.00000
     12       6.7293     -0.00000
     13       7.7138     -0.00000
     14       8.4666     -0.00000
     15       8.9644      0.00000
     16       9.6229      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6819      1.00000
      2      -4.6738      1.00000
      3      -3.3034      1.00000
      4      -1.5020      1.00000
      5      -0.2631      1.00000
      6       0.4998      1.00000
      7       1.3507      1.00000
      8       2.4357      1.00000
      9       3.7922     -0.00043
     10       4.0826     -0.00000
     11       6.2567     -0.00000
     12       6.7293     -0.00000
     13       7.7138     -0.00000
     14       8.4655     -0.00000
     15       8.9970      0.00000
     16       9.7038      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6819      1.00000
      2      -4.6738      1.00000
      3      -3.3034      1.00000
      4      -1.5020      1.00000
      5      -0.2631      1.00000
      6       0.4998      1.00000
      7       1.3507      1.00000
      8       2.4357      1.00000
      9       3.7922     -0.00043
     10       4.0826     -0.00000
     11       6.2567     -0.00000
     12       6.7293     -0.00000
     13       7.7138     -0.00000
     14       8.4655     -0.00000
     15       8.9622      0.00000
     16       9.3890      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6819      1.00000
      2      -4.6738      1.00000
      3      -3.3034      1.00000
      4      -1.5020      1.00000
      5      -0.2631      1.00000
      6       0.4998      1.00000
      7       1.3507      1.00000
      8       2.4357      1.00000
      9       3.7922     -0.00043
     10       4.0826     -0.00000
     11       6.2567     -0.00000
     12       6.7293     -0.00000
     13       7.7138     -0.00000
     14       8.4656     -0.00000
     15       8.9622      0.00000
     16       9.4684      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6819      1.00000
      2      -4.6738      1.00000
      3      -3.3034      1.00000
      4      -1.5020      1.00000
      5      -0.2631      1.00000
      6       0.4998      1.00000
      7       1.3507      1.00000
      8       2.4357      1.00000
      9       3.7922     -0.00043
     10       4.0826     -0.00000
     11       6.2567     -0.00000
     12       6.7293     -0.00000
     13       7.7138     -0.00000
     14       8.4655     -0.00000
     15       8.9623      0.00000
     16       9.3958      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6819      1.00000
      2      -4.6738      1.00000
      3      -3.3034      1.00000
      4      -1.5020      1.00000
      5      -0.2631      1.00000
      6       0.4998      1.00000
      7       1.3507      1.00000
      8       2.4357      1.00000
      9       3.7922     -0.00043
     10       4.0826     -0.00000
     11       6.2567     -0.00000
     12       6.7293     -0.00000
     13       7.7138     -0.00000
     14       8.4655     -0.00000
     15       8.9622      0.00000
     16       9.3868      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.2021      1.00000
      2      -3.1791      1.00000
      3      -2.1933      1.00000
      4      -2.1850      1.00000
      5      -1.0600      1.00000
      6      -0.6709      1.00000
      7       0.8119      1.00000
      8       1.5724      1.00000
      9       3.5951     -0.01749
     10       3.7504     -0.00116
     11       5.8263     -0.00000
     12       6.2211     -0.00000
     13       7.3714     -0.00000
     14       8.2019     -0.00000
     15       9.0453      0.00000
     16       9.3156      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2021      1.00000
      2      -3.1791      1.00000
      3      -2.1933      1.00000
      4      -2.1850      1.00000
      5      -1.0600      1.00000
      6      -0.6709      1.00000
      7       0.8119      1.00000
      8       1.5724      1.00000
      9       3.5951     -0.01749
     10       3.7504     -0.00116
     11       5.8263     -0.00000
     12       6.2211     -0.00000
     13       7.3714     -0.00000
     14       8.2019     -0.00000
     15       9.0452      0.00000
     16       9.3098      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2021      1.00000
      2      -3.1791      1.00000
      3      -2.1933      1.00000
      4      -2.1850      1.00000
      5      -1.0600      1.00000
      6      -0.6709      1.00000
      7       0.8119      1.00000
      8       1.5724      1.00000
      9       3.5951     -0.01749
     10       3.7504     -0.00116
     11       5.8263     -0.00000
     12       6.2211     -0.00000
     13       7.3714     -0.00000
     14       8.2019     -0.00000
     15       9.0452      0.00000
     16       9.3120      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9205      1.00000
      2      -6.9201      1.00000
      3      -5.5526      1.00000
      4      -3.7142      1.00000
      5      -1.2033      1.00000
      6       1.4336      1.00000
      7       4.3377     -0.00000
      8       5.4574     -0.00000
      9       5.8638     -0.00000
     10       6.5196     -0.00000
     11       6.8390     -0.00000
     12       7.3030     -0.00000
     13       7.7884     -0.00000
     14       7.8906     -0.00000
     15       8.0345     -0.00000
     16       9.4111      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9205      1.00000
      2      -6.9201      1.00000
      3      -5.5526      1.00000
      4      -3.7142      1.00000
      5      -1.2033      1.00000
      6       1.4336      1.00000
      7       4.3377     -0.00000
      8       5.4574     -0.00000
      9       5.8638     -0.00000
     10       6.5196     -0.00000
     11       6.8390     -0.00000
     12       7.3030     -0.00000
     13       7.7884     -0.00000
     14       7.8906     -0.00000
     15       8.0345     -0.00000
     16       9.4708      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9205      1.00000
      2      -6.9201      1.00000
      3      -5.5526      1.00000
      4      -3.7142      1.00000
      5      -1.2033      1.00000
      6       1.4336      1.00000
      7       4.3377     -0.00000
      8       5.4574     -0.00000
      9       5.8638     -0.00000
     10       6.5196     -0.00000
     11       6.8390     -0.00000
     12       7.3030     -0.00000
     13       7.7884     -0.00000
     14       7.8906     -0.00000
     15       8.0345     -0.00000
     16       9.4156      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1789      1.00000
      2      -5.1734      1.00000
      3      -3.8011      1.00000
      4      -1.9776      1.00000
      5       0.4440      1.00000
      6       1.9157      1.00000
      7       2.7941      1.00292
      8       3.5381     -0.03026
      9       4.4560     -0.00000
     10       4.6084     -0.00000
     11       5.5195     -0.00000
     12       6.0657     -0.00000
     13       6.6726     -0.00000
     14       7.1769     -0.00000
     15       8.4592     -0.00000
     16       8.8327      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1789      1.00000
      2      -5.1734      1.00000
      3      -3.8011      1.00000
      4      -1.9776      1.00000
      5       0.4440      1.00000
      6       1.9157      1.00000
      7       2.7941      1.00292
      8       3.5381     -0.03026
      9       4.4560     -0.00000
     10       4.6084     -0.00000
     11       5.5195     -0.00000
     12       6.0657     -0.00000
     13       6.6726     -0.00000
     14       7.1769     -0.00000
     15       8.4559     -0.00000
     16       8.8312      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1789      1.00000
      2      -5.1734      1.00000
      3      -3.8011      1.00000
      4      -1.9776      1.00000
      5       0.4440      1.00000
      6       1.9157      1.00000
      7       2.7941      1.00292
      8       3.5381     -0.03026
      9       4.4560     -0.00000
     10       4.6084     -0.00000
     11       5.5195     -0.00000
     12       6.0657     -0.00000
     13       6.6726     -0.00000
     14       7.1769     -0.00000
     15       8.4534     -0.00000
     16       8.8207      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1789      1.00000
      2      -5.1734      1.00000
      3      -3.8011      1.00000
      4      -1.9776      1.00000
      5       0.4440      1.00000
      6       1.9157      1.00000
      7       2.7941      1.00292
      8       3.5381     -0.03026
      9       4.4560     -0.00000
     10       4.6084     -0.00000
     11       5.5195     -0.00000
     12       6.0657     -0.00000
     13       6.6726     -0.00000
     14       7.1769     -0.00000
     15       8.4532     -0.00000
     16       8.8273      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1789      1.00000
      2      -5.1734      1.00000
      3      -3.8011      1.00000
      4      -1.9776      1.00000
      5       0.4440      1.00000
      6       1.9157      1.00000
      7       2.7941      1.00292
      8       3.5381     -0.03026
      9       4.4560     -0.00000
     10       4.6084     -0.00000
     11       5.5195     -0.00000
     12       6.0657     -0.00000
     13       6.6726     -0.00000
     14       7.1769     -0.00000
     15       8.4542     -0.00000
     16       8.8400      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1789      1.00000
      2      -5.1734      1.00000
      3      -3.8011      1.00000
      4      -1.9776      1.00000
      5       0.4440      1.00000
      6       1.9157      1.00000
      7       2.7941      1.00292
      8       3.5381     -0.03026
      9       4.4560     -0.00000
     10       4.6084     -0.00000
     11       5.5195     -0.00000
     12       6.0657     -0.00000
     13       6.6726     -0.00000
     14       7.1769     -0.00000
     15       8.5170     -0.00000
     16       8.9596      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9335      1.00000
      2      -2.9282      1.00000
      3      -1.5770      1.00000
      4      -1.2019      1.00000
      5      -0.3118      1.00000
      6       0.1884      1.00000
      7       1.3219      1.00000
      8       2.8099      1.00395
      9       3.1736      0.79933
     10       4.0819     -0.00000
     11       4.8498     -0.00000
     12       5.6145     -0.00000
     13       5.9082     -0.00000
     14       6.7998     -0.00000
     15       7.9203     -0.00000
     16       8.2807     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9335      1.00000
      2      -2.9282      1.00000
      3      -1.5770      1.00000
      4      -1.2019      1.00000
      5      -0.3118      1.00000
      6       0.1884      1.00000
      7       1.3219      1.00000
      8       2.8099      1.00395
      9       3.1736      0.79934
     10       4.0819     -0.00000
     11       4.8498     -0.00000
     12       5.6145     -0.00000
     13       5.9082     -0.00000
     14       6.7998     -0.00000
     15       7.9197     -0.00000
     16       8.3455     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9335      1.00000
      2      -2.9282      1.00000
      3      -1.5770      1.00000
      4      -1.2019      1.00000
      5      -0.3118      1.00000
      6       0.1884      1.00000
      7       1.3219      1.00000
      8       2.8099      1.00395
      9       3.1736      0.79933
     10       4.0819     -0.00000
     11       4.8498     -0.00000
     12       5.6145     -0.00000
     13       5.9082     -0.00000
     14       6.7998     -0.00000
     15       7.9196     -0.00000
     16       8.3872     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9335      1.00000
      2      -2.9282      1.00000
      3      -1.5770      1.00000
      4      -1.2019      1.00000
      5      -0.3118      1.00000
      6       0.1884      1.00000
      7       1.3219      1.00000
      8       2.8099      1.00395
      9       3.1736      0.79933
     10       4.0819     -0.00000
     11       4.8498     -0.00000
     12       5.6145     -0.00000
     13       5.9082     -0.00000
     14       6.7998     -0.00000
     15       7.9196     -0.00000
     16       8.3030     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9335      1.00000
      2      -2.9282      1.00000
      3      -1.5770      1.00000
      4      -1.2019      1.00000
      5      -0.3118      1.00000
      6       0.1884      1.00000
      7       1.3219      1.00000
      8       2.8099      1.00395
      9       3.1736      0.79933
     10       4.0819     -0.00000
     11       4.8498     -0.00000
     12       5.6145     -0.00000
     13       5.9082     -0.00000
     14       6.7998     -0.00000
     15       7.9198     -0.00000
     16       8.2704     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9335      1.00000
      2      -2.9282      1.00000
      3      -1.5770      1.00000
      4      -1.2019      1.00000
      5      -0.3118      1.00000
      6       0.1884      1.00000
      7       1.3219      1.00000
      8       2.8099      1.00395
      9       3.1736      0.79934
     10       4.0819     -0.00000
     11       4.8498     -0.00000
     12       5.6145     -0.00000
     13       5.9082     -0.00000
     14       6.7998     -0.00000
     15       7.9200     -0.00000
     16       8.4125     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1811      1.00000
      2      -3.1762      1.00000
      3      -1.8128      1.00000
      4      -0.0691      1.00000
      5       1.2080      1.00000
      6       1.2213      1.00000
      7       1.7905      1.00000
      8       2.2001      1.00000
      9       2.9426      1.02593
     10       3.4589     -0.02908
     11       4.2176     -0.00000
     12       5.3042     -0.00000
     13       5.3466     -0.00000
     14       6.0082     -0.00000
     15       7.8787     -0.00000
     16       7.9351     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1811      1.00000
      2      -3.1762      1.00000
      3      -1.8128      1.00000
      4      -0.0691      1.00000
      5       1.2080      1.00000
      6       1.2213      1.00000
      7       1.7905      1.00000
      8       2.2001      1.00000
      9       2.9426      1.02593
     10       3.4589     -0.02908
     11       4.2176     -0.00000
     12       5.3042     -0.00000
     13       5.3466     -0.00000
     14       6.0082     -0.00000
     15       7.8797     -0.00000
     16       7.9171     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1811      1.00000
      2      -3.1762      1.00000
      3      -1.8128      1.00000
      4      -0.0691      1.00000
      5       1.2080      1.00000
      6       1.2213      1.00000
      7       1.7905      1.00000
      8       2.2001      1.00000
      9       2.9426      1.02593
     10       3.4589     -0.02908
     11       4.2176     -0.00000
     12       5.3042     -0.00000
     13       5.3466     -0.00000
     14       6.0082     -0.00000
     15       7.8836     -0.00000
     16       7.9192     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.7015      1.00000
      2      -1.6752      1.00000
      3      -0.7328      1.00000
      4      -0.6822      1.00000
      5       0.3911      1.00000
      6       0.7526      1.00000
      7       1.0134      1.00000
      8       1.7980      1.00000
      9       2.3234      1.00000
     10       2.5877      1.00001
     11       3.9139     -0.00001
     12       5.1983     -0.00000
     13       5.4488     -0.00000
     14       5.6008     -0.00000
     15       7.3045     -0.00000
     16       7.6351     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7015      1.00000
      2      -1.6752      1.00000
      3      -0.7328      1.00000
      4      -0.6822      1.00000
      5       0.3911      1.00000
      6       0.7526      1.00000
      7       1.0134      1.00000
      8       1.7980      1.00000
      9       2.3234      1.00000
     10       2.5877      1.00001
     11       3.9139     -0.00001
     12       5.1983     -0.00000
     13       5.4488     -0.00000
     14       5.6008     -0.00000
     15       7.3049     -0.00000
     16       7.6770     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7015      1.00000
      2      -1.6752      1.00000
      3      -0.7328      1.00000
      4      -0.6822      1.00000
      5       0.3911      1.00000
      6       0.7526      1.00000
      7       1.0134      1.00000
      8       1.7980      1.00000
      9       2.3234      1.00000
     10       2.5877      1.00001
     11       3.9139     -0.00001
     12       5.1983     -0.00000
     13       5.4488     -0.00000
     14       5.6008     -0.00000
     15       7.3045     -0.00000
     16       7.6560     -0.00000
 Fermi energy:         3.2501568928

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8953      1.00000
      2      -9.9045      1.00000
      3      -8.5516      1.00000
      4      -6.7235      1.00000
      5      -4.2407      1.00000
      6      -1.5050      1.00000
      7       1.7805      1.00000
      8       4.6630     -0.00000
      9       5.3567     -0.00000
     10       7.9088     -0.00000
     11       8.0047     -0.00000
     12      11.8857      0.00000
     13      12.2068      0.00000
     14      16.0522      0.00000
     15      16.0857      0.00000
     16      16.2471      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6477      1.00000
      2      -9.6562      1.00000
      3      -8.3020      1.00000
      4      -6.4722      1.00000
      5      -3.9840      1.00000
      6      -1.2543      1.00000
      7       2.0347      1.00000
      8       4.8812     -0.00000
      9       5.5644     -0.00000
     10       8.1082     -0.00000
     11       8.2003     -0.00000
     12      12.0234      0.00000
     13      12.3020      0.00000
     14      12.8229      0.00000
     15      13.6313      0.00000
     16      14.2259      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6477      1.00000
      2      -9.6562      1.00000
      3      -8.3020      1.00000
      4      -6.4722      1.00000
      5      -3.9840      1.00000
      6      -1.2543      1.00000
      7       2.0347      1.00000
      8       4.8812     -0.00000
      9       5.5644     -0.00000
     10       8.1082     -0.00000
     11       8.2003     -0.00000
     12      12.0234      0.00000
     13      12.3020      0.00000
     14      12.8229      0.00000
     15      13.6312      0.00000
     16      14.1735      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6477      1.00000
      2      -9.6562      1.00000
      3      -8.3020      1.00000
      4      -6.4722      1.00000
      5      -3.9840      1.00000
      6      -1.2543      1.00000
      7       2.0347      1.00000
      8       4.8812     -0.00000
      9       5.5644     -0.00000
     10       8.1082     -0.00000
     11       8.2003     -0.00000
     12      12.0234      0.00000
     13      12.3020      0.00000
     14      12.8229      0.00000
     15      13.6313      0.00000
     16      14.1850      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9046      1.00000
      2      -8.9108      1.00000
      3      -7.5529      1.00000
      4      -5.7187      1.00000
      5      -3.2170      1.00000
      6      -0.5057      1.00000
      7       2.7694      1.00176
      8       5.5069     -0.00000
      9       6.1781     -0.00000
     10       8.3814     -0.00000
     11       8.7449      0.00000
     12       9.2791      0.00000
     13       9.7552      0.00000
     14      10.8298      0.00000
     15      12.2699      0.00000
     16      12.6343      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9046      1.00000
      2      -8.9108      1.00000
      3      -7.5529      1.00000
      4      -5.7187      1.00000
      5      -3.2170      1.00000
      6      -0.5057      1.00000
      7       2.7694      1.00176
      8       5.5069     -0.00000
      9       6.1781     -0.00000
     10       8.3814     -0.00000
     11       8.7449      0.00000
     12       9.2791      0.00000
     13       9.7552      0.00000
     14      10.8298      0.00000
     15      12.2684      0.00000
     16      12.6247      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9046      1.00000
      2      -8.9108      1.00000
      3      -7.5529      1.00000
      4      -5.7187      1.00000
      5      -3.2170      1.00000
      6      -0.5057      1.00000
      7       2.7694      1.00176
      8       5.5069     -0.00000
      9       6.1781     -0.00000
     10       8.3814     -0.00000
     11       8.7449      0.00000
     12       9.2791      0.00000
     13       9.7552      0.00000
     14      10.8298      0.00000
     15      12.2687      0.00000
     16      12.6244      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6653      1.00000
      2      -7.6673      1.00000
      3      -6.3031      1.00000
      4      -4.4644      1.00000
      5      -1.9513      1.00000
      6       0.7163      1.00000
      7       3.7660     -0.00081
      8       5.0182     -0.00000
      9       6.0040     -0.00000
     10       6.7070     -0.00000
     11       7.1860     -0.00000
     12       7.3428     -0.00000
     13       8.7911      0.00000
     14       9.7207      0.00000
     15       9.9660      0.00000
     16      10.8777      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6653      1.00000
      2      -7.6673      1.00000
      3      -6.3031      1.00000
      4      -4.4644      1.00000
      5      -1.9513      1.00000
      6       0.7163      1.00000
      7       3.7660     -0.00081
      8       5.0182     -0.00000
      9       6.0040     -0.00000
     10       6.7070     -0.00000
     11       7.1860     -0.00000
     12       7.3428     -0.00000
     13       8.7911      0.00000
     14       9.7207      0.00000
     15       9.9660      0.00000
     16      10.8776      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6653      1.00000
      2      -7.6673      1.00000
      3      -6.3031      1.00000
      4      -4.4644      1.00000
      5      -1.9513      1.00000
      6       0.7163      1.00000
      7       3.7660     -0.00081
      8       5.0182     -0.00000
      9       6.0040     -0.00000
     10       6.7070     -0.00000
     11       7.1860     -0.00000
     12       7.3428     -0.00000
     13       8.7911      0.00000
     14       9.7207      0.00000
     15       9.9660      0.00000
     16      10.8776      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9271      1.00000
      2      -5.9223      1.00000
      3      -4.5516      1.00000
      4      -2.7189      1.00000
      5      -0.2702      1.00000
      6       1.1879      1.00000
      7       2.1179      1.00000
      8       2.8817      1.01285
      9       3.7959     -0.00039
     10       5.4575     -0.00000
     11       5.7292     -0.00000
     12       7.7308     -0.00000
     13       8.1959     -0.00000
     14       8.6825     -0.00000
     15       9.9669      0.00000
     16      10.8889      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9271      1.00000
      2      -5.9223      1.00000
      3      -4.5516      1.00000
      4      -2.7189      1.00000
      5      -0.2702      1.00000
      6       1.1879      1.00000
      7       2.1179      1.00000
      8       2.8817      1.01285
      9       3.7959     -0.00039
     10       5.4575     -0.00000
     11       5.7292     -0.00000
     12       7.7308     -0.00000
     13       8.1959     -0.00000
     14       8.6825     -0.00000
     15       9.9669      0.00000
     16      10.9055      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9271      1.00000
      2      -5.9223      1.00000
      3      -4.5516      1.00000
      4      -2.7189      1.00000
      5      -0.2702      1.00000
      6       1.1879      1.00000
      7       2.1179      1.00000
      8       2.8817      1.01285
      9       3.7959     -0.00039
     10       5.4575     -0.00000
     11       5.7292     -0.00000
     12       7.7308     -0.00000
     13       8.1959     -0.00000
     14       8.6825     -0.00000
     15       9.9669      0.00000
     16      10.9371      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6861      1.00000
      2      -3.6762      1.00000
      3      -2.3192      1.00000
      4      -1.9546      1.00000
      5      -1.0439      1.00000
      6      -0.5298      1.00000
      7       0.5953      1.00000
      8       2.1831      1.00000
      9       2.5843      1.00001
     10       4.6682     -0.00000
     11       4.8776     -0.00000
     12       7.1622     -0.00000
     13       7.6587     -0.00000
     14       9.7899      0.00000
     15       9.9899      0.00000
     16      10.4996      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6861      1.00000
      2      -3.6762      1.00000
      3      -2.3192      1.00000
      4      -1.9546      1.00000
      5      -1.0439      1.00000
      6      -0.5298      1.00000
      7       0.5953      1.00000
      8       2.1831      1.00000
      9       2.5843      1.00001
     10       4.6682     -0.00000
     11       4.8776     -0.00000
     12       7.1622     -0.00000
     13       7.6587     -0.00000
     14       9.7923      0.00000
     15       9.9938      0.00000
     16      10.4390      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6861      1.00000
      2      -3.6762      1.00000
      3      -2.3192      1.00000
      4      -1.9546      1.00000
      5      -1.0439      1.00000
      6      -0.5298      1.00000
      7       0.5953      1.00000
      8       2.1831      1.00000
      9       2.5843      1.00001
     10       4.6682     -0.00000
     11       4.8776     -0.00000
     12       7.1622     -0.00000
     13       7.6587     -0.00000
     14       9.7900      0.00000
     15       9.9882      0.00000
     16      10.5025      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1523      1.00000
      2      -9.1593      1.00000
      3      -7.8027      1.00000
      4      -5.9698      1.00000
      5      -3.4722      1.00000
      6      -0.7545      1.00000
      7       2.5300      1.00000
      8       5.3070     -0.00000
      9       5.9764     -0.00000
     10       8.4872     -0.00000
     11       8.5539     -0.00000
     12      10.9661      0.00000
     13      11.0120      0.00000
     14      11.5587      0.00000
     15      11.7322      0.00000
     16      12.5773      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1523      1.00000
      2      -9.1593      1.00000
      3      -7.8027      1.00000
      4      -5.9698      1.00000
      5      -3.4722      1.00000
      6      -0.7545      1.00000
      7       2.5300      1.00000
      8       5.3070     -0.00000
      9       5.9764     -0.00000
     10       8.4872     -0.00000
     11       8.5539     -0.00000
     12      10.9661      0.00000
     13      11.0120      0.00000
     14      11.5587      0.00000
     15      11.7318      0.00000
     16      12.5865      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1523      1.00000
      2      -9.1593      1.00000
      3      -7.8027      1.00000
      4      -5.9698      1.00000
      5      -3.4722      1.00000
      6      -0.7545      1.00000
      7       2.5300      1.00000
      8       5.3070     -0.00000
      9       5.9764     -0.00000
     10       8.4872     -0.00000
     11       8.5539     -0.00000
     12      10.9661      0.00000
     13      11.0120      0.00000
     14      11.5586      0.00000
     15      11.7318      0.00000
     16      12.5635      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1612      1.00000
      2      -8.1650      1.00000
      3      -6.8033      1.00000
      4      -4.9660      1.00000
      5      -2.4552      1.00000
      6       0.2349      1.00000
      7       3.4543     -0.02709
      8       5.9984     -0.00000
      9       6.7210     -0.00000
     10       7.2798     -0.00000
     11       7.9528     -0.00000
     12       8.9578      0.00000
     13       9.1822      0.00000
     14       9.5912      0.00000
     15       9.8103      0.00000
     16      10.2835      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1612      1.00000
      2      -8.1650      1.00000
      3      -6.8033      1.00000
      4      -4.9660      1.00000
      5      -2.4552      1.00000
      6       0.2349      1.00000
      7       3.4543     -0.02709
      8       5.9984     -0.00000
      9       6.7210     -0.00000
     10       7.2798     -0.00000
     11       7.9528     -0.00000
     12       8.9578      0.00000
     13       9.1822      0.00000
     14       9.5912      0.00000
     15       9.8103      0.00000
     16      10.2828      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1612      1.00000
      2      -8.1650      1.00000
      3      -6.8033      1.00000
      4      -4.9660      1.00000
      5      -2.4552      1.00000
      6       0.2349      1.00000
      7       3.4543     -0.02709
      8       5.9984     -0.00000
      9       6.7210     -0.00000
     10       7.2798     -0.00000
     11       7.9528     -0.00000
     12       8.9578      0.00000
     13       9.1822      0.00000
     14       9.5912      0.00000
     15       9.8103      0.00000
     16      10.2790      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1612      1.00000
      2      -8.1650      1.00000
      3      -6.8033      1.00000
      4      -4.9660      1.00000
      5      -2.4552      1.00000
      6       0.2349      1.00000
      7       3.4543     -0.02709
      8       5.9984     -0.00000
      9       6.7210     -0.00000
     10       7.2798     -0.00000
     11       7.9528     -0.00000
     12       8.9578      0.00000
     13       9.1822      0.00000
     14       9.5912      0.00000
     15       9.8103      0.00000
     16      10.2781      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1612      1.00000
      2      -8.1650      1.00000
      3      -6.8033      1.00000
      4      -4.9660      1.00000
      5      -2.4552      1.00000
      6       0.2349      1.00000
      7       3.4543     -0.02709
      8       5.9984     -0.00000
      9       6.7210     -0.00000
     10       7.2798     -0.00000
     11       7.9528     -0.00000
     12       8.9578      0.00000
     13       9.1822      0.00000
     14       9.5912      0.00000
     15       9.8103      0.00000
     16      10.2778      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1612      1.00000
      2      -8.1650      1.00000
      3      -6.8033      1.00000
      4      -4.9660      1.00000
      5      -2.4552      1.00000
      6       0.2349      1.00000
      7       3.4543     -0.02709
      8       5.9984     -0.00000
      9       6.7210     -0.00000
     10       7.2798     -0.00000
     11       7.9528     -0.00000
     12       8.9578      0.00000
     13       9.1822      0.00000
     14       9.5912      0.00000
     15       9.8103      0.00000
     16      10.2781      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6723      1.00000
      2      -6.6708      1.00000
      3      -5.3023      1.00000
      4      -3.4643      1.00000
      5      -0.9602      1.00000
      6       1.6230      1.00000
      7       3.1742      0.79743
      8       4.2546     -0.00000
      9       5.1572     -0.00000
     10       5.6270     -0.00000
     11       7.1483     -0.00000
     12       7.4985     -0.00000
     13       8.0385     -0.00000
     14       8.4891     -0.00000
     15       9.0549      0.00000
     16       9.6593      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6723      1.00000
      2      -6.6708      1.00000
      3      -5.3023      1.00000
      4      -3.4643      1.00000
      5      -0.9602      1.00000
      6       1.6230      1.00000
      7       3.1742      0.79743
      8       4.2546     -0.00000
      9       5.1572     -0.00000
     10       5.6270     -0.00000
     11       7.1483     -0.00000
     12       7.4985     -0.00000
     13       8.0385     -0.00000
     14       8.4891     -0.00000
     15       9.0549      0.00000
     16       9.6604      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6723      1.00000
      2      -6.6708      1.00000
      3      -5.3023      1.00000
      4      -3.4643      1.00000
      5      -0.9602      1.00000
      6       1.6230      1.00000
      7       3.1742      0.79743
      8       4.2546     -0.00000
      9       5.1572     -0.00000
     10       5.6270     -0.00000
     11       7.1483     -0.00000
     12       7.4985     -0.00000
     13       8.0385     -0.00000
     14       8.4891     -0.00000
     15       9.0549      0.00000
     16       9.6592      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6723      1.00000
      2      -6.6708      1.00000
      3      -5.3023      1.00000
      4      -3.4643      1.00000
      5      -0.9602      1.00000
      6       1.6230      1.00000
      7       3.1742      0.79743
      8       4.2546     -0.00000
      9       5.1572     -0.00000
     10       5.6270     -0.00000
     11       7.1483     -0.00000
     12       7.4985     -0.00000
     13       8.0385     -0.00000
     14       8.4891     -0.00000
     15       9.0549      0.00000
     16       9.6592      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6723      1.00000
      2      -6.6708      1.00000
      3      -5.3023      1.00000
      4      -3.4643      1.00000
      5      -0.9602      1.00000
      6       1.6230      1.00000
      7       3.1742      0.79743
      8       4.2546     -0.00000
      9       5.1572     -0.00000
     10       5.6270     -0.00000
     11       7.1483     -0.00000
     12       7.4985     -0.00000
     13       8.0385     -0.00000
     14       8.4891     -0.00000
     15       9.0549      0.00000
     16       9.6592      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6723      1.00000
      2      -6.6708      1.00000
      3      -5.3023      1.00000
      4      -3.4643      1.00000
      5      -0.9602      1.00000
      6       1.6230      1.00000
      7       3.1742      0.79743
      8       4.2546     -0.00000
      9       5.1572     -0.00000
     10       5.6270     -0.00000
     11       7.1483     -0.00000
     12       7.4985     -0.00000
     13       8.0385     -0.00000
     14       8.4891     -0.00000
     15       9.0549      0.00000
     16       9.6596      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6819      1.00000
      2      -4.6738      1.00000
      3      -3.3034      1.00000
      4      -1.5020      1.00000
      5      -0.2631      1.00000
      6       0.4998      1.00000
      7       1.3507      1.00000
      8       2.4357      1.00000
      9       3.7922     -0.00043
     10       4.0826     -0.00000
     11       6.2567     -0.00000
     12       6.7293     -0.00000
     13       7.7138     -0.00000
     14       8.4655     -0.00000
     15       8.9622      0.00000
     16       9.4023      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6819      1.00000
      2      -4.6738      1.00000
      3      -3.3034      1.00000
      4      -1.5020      1.00000
      5      -0.2631      1.00000
      6       0.4998      1.00000
      7       1.3507      1.00000
      8       2.4357      1.00000
      9       3.7922     -0.00043
     10       4.0826     -0.00000
     11       6.2567     -0.00000
     12       6.7293     -0.00000
     13       7.7138     -0.00000
     14       8.4657     -0.00000
     15       8.9640      0.00000
     16       9.6580      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6819      1.00000
      2      -4.6738      1.00000
      3      -3.3034      1.00000
      4      -1.5020      1.00000
      5      -0.2631      1.00000
      6       0.4998      1.00000
      7       1.3507      1.00000
      8       2.4357      1.00000
      9       3.7922     -0.00043
     10       4.0826     -0.00000
     11       6.2567     -0.00000
     12       6.7293     -0.00000
     13       7.7138     -0.00000
     14       8.4655     -0.00000
     15       8.9622      0.00000
     16       9.3887      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6819      1.00000
      2      -4.6738      1.00000
      3      -3.3034      1.00000
      4      -1.5020      1.00000
      5      -0.2631      1.00000
      6       0.4998      1.00000
      7       1.3507      1.00000
      8       2.4357      1.00000
      9       3.7922     -0.00043
     10       4.0826     -0.00000
     11       6.2567     -0.00000
     12       6.7293     -0.00000
     13       7.7138     -0.00000
     14       8.4655     -0.00000
     15       8.9622      0.00000
     16       9.3869      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6819      1.00000
      2      -4.6738      1.00000
      3      -3.3034      1.00000
      4      -1.5020      1.00000
      5      -0.2631      1.00000
      6       0.4998      1.00000
      7       1.3507      1.00000
      8       2.4357      1.00000
      9       3.7922     -0.00043
     10       4.0826     -0.00000
     11       6.2567     -0.00000
     12       6.7293     -0.00000
     13       7.7138     -0.00000
     14       8.4655     -0.00000
     15       8.9622      0.00000
     16       9.4001      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6819      1.00000
      2      -4.6738      1.00000
      3      -3.3034      1.00000
      4      -1.5020      1.00000
      5      -0.2631      1.00000
      6       0.4998      1.00000
      7       1.3507      1.00000
      8       2.4357      1.00000
      9       3.7922     -0.00043
     10       4.0826     -0.00000
     11       6.2567     -0.00000
     12       6.7293     -0.00000
     13       7.7138     -0.00000
     14       8.4655     -0.00000
     15       8.9624      0.00000
     16       9.6133      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.2021      1.00000
      2      -3.1791      1.00000
      3      -2.1933      1.00000
      4      -2.1850      1.00000
      5      -1.0600      1.00000
      6      -0.6709      1.00000
      7       0.8119      1.00000
      8       1.5724      1.00000
      9       3.5951     -0.01749
     10       3.7504     -0.00116
     11       5.8263     -0.00000
     12       6.2211     -0.00000
     13       7.3714     -0.00000
     14       8.2019     -0.00000
     15       9.0452      0.00000
     16       9.3104      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2021      1.00000
      2      -3.1791      1.00000
      3      -2.1933      1.00000
      4      -2.1850      1.00000
      5      -1.0600      1.00000
      6      -0.6709      1.00000
      7       0.8119      1.00000
      8       1.5724      1.00000
      9       3.5951     -0.01749
     10       3.7504     -0.00116
     11       5.8263     -0.00000
     12       6.2211     -0.00000
     13       7.3714     -0.00000
     14       8.2019     -0.00000
     15       9.0452      0.00000
     16       9.3102      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2021      1.00000
      2      -3.1791      1.00000
      3      -2.1933      1.00000
      4      -2.1850      1.00000
      5      -1.0600      1.00000
      6      -0.6709      1.00000
      7       0.8119      1.00000
      8       1.5724      1.00000
      9       3.5951     -0.01749
     10       3.7504     -0.00116
     11       5.8263     -0.00000
     12       6.2211     -0.00000
     13       7.3714     -0.00000
     14       8.2019     -0.00000
     15       9.0452      0.00000
     16       9.3096      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9205      1.00000
      2      -6.9201      1.00000
      3      -5.5526      1.00000
      4      -3.7142      1.00000
      5      -1.2033      1.00000
      6       1.4336      1.00000
      7       4.3377     -0.00000
      8       5.4574     -0.00000
      9       5.8638     -0.00000
     10       6.5196     -0.00000
     11       6.8390     -0.00000
     12       7.3030     -0.00000
     13       7.7884     -0.00000
     14       7.8906     -0.00000
     15       8.0345     -0.00000
     16       9.6034      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9205      1.00000
      2      -6.9201      1.00000
      3      -5.5526      1.00000
      4      -3.7142      1.00000
      5      -1.2033      1.00000
      6       1.4336      1.00000
      7       4.3377     -0.00000
      8       5.4574     -0.00000
      9       5.8638     -0.00000
     10       6.5196     -0.00000
     11       6.8390     -0.00000
     12       7.3030     -0.00000
     13       7.7884     -0.00000
     14       7.8906     -0.00000
     15       8.0345     -0.00000
     16       9.6202      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9205      1.00000
      2      -6.9201      1.00000
      3      -5.5526      1.00000
      4      -3.7142      1.00000
      5      -1.2033      1.00000
      6       1.4336      1.00000
      7       4.3377     -0.00000
      8       5.4574     -0.00000
      9       5.8638     -0.00000
     10       6.5196     -0.00000
     11       6.8390     -0.00000
     12       7.3030     -0.00000
     13       7.7884     -0.00000
     14       7.8906     -0.00000
     15       8.0345     -0.00000
     16       9.4266      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1790      1.00000
      2      -5.1734      1.00000
      3      -3.8011      1.00000
      4      -1.9776      1.00000
      5       0.4440      1.00000
      6       1.9157      1.00000
      7       2.7941      1.00292
      8       3.5381     -0.03026
      9       4.4560     -0.00000
     10       4.6084     -0.00000
     11       5.5195     -0.00000
     12       6.0657     -0.00000
     13       6.6726     -0.00000
     14       7.1769     -0.00000
     15       8.4531     -0.00000
     16       8.8249      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1790      1.00000
      2      -5.1734      1.00000
      3      -3.8011      1.00000
      4      -1.9776      1.00000
      5       0.4440      1.00000
      6       1.9157      1.00000
      7       2.7941      1.00292
      8       3.5381     -0.03026
      9       4.4560     -0.00000
     10       4.6084     -0.00000
     11       5.5195     -0.00000
     12       6.0657     -0.00000
     13       6.6726     -0.00000
     14       7.1769     -0.00000
     15       8.4750     -0.00000
     16       8.8947      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1790      1.00000
      2      -5.1734      1.00000
      3      -3.8011      1.00000
      4      -1.9776      1.00000
      5       0.4440      1.00000
      6       1.9157      1.00000
      7       2.7941      1.00292
      8       3.5381     -0.03026
      9       4.4560     -0.00000
     10       4.6084     -0.00000
     11       5.5195     -0.00000
     12       6.0657     -0.00000
     13       6.6726     -0.00000
     14       7.1769     -0.00000
     15       8.4617     -0.00000
     16       8.8517      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1790      1.00000
      2      -5.1734      1.00000
      3      -3.8011      1.00000
      4      -1.9776      1.00000
      5       0.4440      1.00000
      6       1.9157      1.00000
      7       2.7941      1.00292
      8       3.5381     -0.03026
      9       4.4560     -0.00000
     10       4.6084     -0.00000
     11       5.5195     -0.00000
     12       6.0657     -0.00000
     13       6.6726     -0.00000
     14       7.1769     -0.00000
     15       8.4529     -0.00000
     16       8.8236      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1790      1.00000
      2      -5.1734      1.00000
      3      -3.8011      1.00000
      4      -1.9776      1.00000
      5       0.4440      1.00000
      6       1.9157      1.00000
      7       2.7941      1.00292
      8       3.5381     -0.03026
      9       4.4560     -0.00000
     10       4.6084     -0.00000
     11       5.5195     -0.00000
     12       6.0657     -0.00000
     13       6.6726     -0.00000
     14       7.1769     -0.00000
     15       8.4547     -0.00000
     16       8.9581      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1790      1.00000
      2      -5.1734      1.00000
      3      -3.8011      1.00000
      4      -1.9776      1.00000
      5       0.4440      1.00000
      6       1.9157      1.00000
      7       2.7941      1.00292
      8       3.5381     -0.03026
      9       4.4560     -0.00000
     10       4.6084     -0.00000
     11       5.5195     -0.00000
     12       6.0657     -0.00000
     13       6.6726     -0.00000
     14       7.1769     -0.00000
     15       8.4574     -0.00000
     16       8.8337      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9335      1.00000
      2      -2.9282      1.00000
      3      -1.5770      1.00000
      4      -1.2019      1.00000
      5      -0.3118      1.00000
      6       0.1884      1.00000
      7       1.3219      1.00000
      8       2.8099      1.00395
      9       3.1736      0.79933
     10       4.0819     -0.00000
     11       4.8498     -0.00000
     12       5.6145     -0.00000
     13       5.9082     -0.00000
     14       6.7998     -0.00000
     15       7.9194     -0.00000
     16       8.2764     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9335      1.00000
      2      -2.9282      1.00000
      3      -1.5770      1.00000
      4      -1.2019      1.00000
      5      -0.3118      1.00000
      6       0.1884      1.00000
      7       1.3219      1.00000
      8       2.8099      1.00395
      9       3.1736      0.79933
     10       4.0819     -0.00000
     11       4.8498     -0.00000
     12       5.6145     -0.00000
     13       5.9082     -0.00000
     14       6.7998     -0.00000
     15       7.9194     -0.00000
     16       8.3059     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9335      1.00000
      2      -2.9282      1.00000
      3      -1.5770      1.00000
      4      -1.2019      1.00000
      5      -0.3118      1.00000
      6       0.1884      1.00000
      7       1.3219      1.00000
      8       2.8099      1.00395
      9       3.1736      0.79933
     10       4.0819     -0.00000
     11       4.8498     -0.00000
     12       5.6145     -0.00000
     13       5.9082     -0.00000
     14       6.7998     -0.00000
     15       7.9194     -0.00000
     16       8.2779     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9335      1.00000
      2      -2.9282      1.00000
      3      -1.5770      1.00000
      4      -1.2019      1.00000
      5      -0.3118      1.00000
      6       0.1884      1.00000
      7       1.3219      1.00000
      8       2.8099      1.00395
      9       3.1736      0.79933
     10       4.0819     -0.00000
     11       4.8498     -0.00000
     12       5.6145     -0.00000
     13       5.9082     -0.00000
     14       6.7998     -0.00000
     15       7.9197     -0.00000
     16       8.4263     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9335      1.00000
      2      -2.9282      1.00000
      3      -1.5770      1.00000
      4      -1.2019      1.00000
      5      -0.3118      1.00000
      6       0.1884      1.00000
      7       1.3219      1.00000
      8       2.8099      1.00395
      9       3.1736      0.79933
     10       4.0819     -0.00000
     11       4.8498     -0.00000
     12       5.6145     -0.00000
     13       5.9082     -0.00000
     14       6.7998     -0.00000
     15       7.9195     -0.00000
     16       8.3464     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9335      1.00000
      2      -2.9282      1.00000
      3      -1.5770      1.00000
      4      -1.2019      1.00000
      5      -0.3118      1.00000
      6       0.1884      1.00000
      7       1.3219      1.00000
      8       2.8099      1.00395
      9       3.1736      0.79934
     10       4.0819     -0.00000
     11       4.8498     -0.00000
     12       5.6145     -0.00000
     13       5.9082     -0.00000
     14       6.7998     -0.00000
     15       7.9224     -0.00000
     16       8.3192     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1811      1.00000
      2      -3.1762      1.00000
      3      -1.8128      1.00000
      4      -0.0691      1.00000
      5       1.2080      1.00000
      6       1.2213      1.00000
      7       1.7905      1.00000
      8       2.2001      1.00000
      9       2.9426      1.02593
     10       3.4589     -0.02908
     11       4.2176     -0.00000
     12       5.3042     -0.00000
     13       5.3466     -0.00000
     14       6.0082     -0.00000
     15       7.8843     -0.00000
     16       7.9226     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1811      1.00000
      2      -3.1762      1.00000
      3      -1.8128      1.00000
      4      -0.0691      1.00000
      5       1.2080      1.00000
      6       1.2213      1.00000
      7       1.7905      1.00000
      8       2.2001      1.00000
      9       2.9426      1.02593
     10       3.4589     -0.02908
     11       4.2176     -0.00000
     12       5.3042     -0.00000
     13       5.3466     -0.00000
     14       6.0082     -0.00000
     15       7.8757     -0.00000
     16       7.9171     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1811      1.00000
      2      -3.1762      1.00000
      3      -1.8128      1.00000
      4      -0.0691      1.00000
      5       1.2080      1.00000
      6       1.2213      1.00000
      7       1.7905      1.00000
      8       2.2001      1.00000
      9       2.9426      1.02593
     10       3.4589     -0.02908
     11       4.2176     -0.00000
     12       5.3042     -0.00000
     13       5.3466     -0.00000
     14       6.0082     -0.00000
     15       7.8824     -0.00000
     16       7.9205     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.7015      1.00000
      2      -1.6752      1.00000
      3      -0.7328      1.00000
      4      -0.6822      1.00000
      5       0.3911      1.00000
      6       0.7526      1.00000
      7       1.0134      1.00000
      8       1.7980      1.00000
      9       2.3234      1.00000
     10       2.5877      1.00001
     11       3.9139     -0.00001
     12       5.1983     -0.00000
     13       5.4488     -0.00000
     14       5.6008     -0.00000
     15       7.3047     -0.00000
     16       7.6622     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7015      1.00000
      2      -1.6752      1.00000
      3      -0.7328      1.00000
      4      -0.6822      1.00000
      5       0.3911      1.00000
      6       0.7526      1.00000
      7       1.0134      1.00000
      8       1.7980      1.00000
      9       2.3234      1.00000
     10       2.5877      1.00001
     11       3.9139     -0.00001
     12       5.1983     -0.00000
     13       5.4488     -0.00000
     14       5.6008     -0.00000
     15       7.3046     -0.00000
     16       7.6356     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7015      1.00000
      2      -1.6752      1.00000
      3      -0.7328      1.00000
      4      -0.6822      1.00000
      5       0.3911      1.00000
      6       0.7526      1.00000
      7       1.0134      1.00000
      8       1.7980      1.00000
      9       2.3234      1.00000
     10       2.5877      1.00001
     11       3.9139     -0.00001
     12       5.1983     -0.00000
     13       5.4488     -0.00000
     14       5.6008     -0.00000
     15       7.3046     -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
  8.063  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  15.757  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.765  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.757
 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  15.757   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.765  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.757
 total augmentation occupancy for first ion, spin component:           1
116.417 -62.175   0.000  -0.164  -0.000  -0.000  -0.008   0.000
-62.175  33.207  -0.000   0.079   0.000   0.000   0.006  -0.000
  0.000  -0.000   2.106   0.000  -0.000  -0.326  -0.000   0.000
 -0.164   0.079   0.000   1.611   0.000  -0.000  -0.248  -0.000
 -0.000   0.000  -0.000   0.000   2.106   0.000  -0.000  -0.326
 -0.000   0.000  -0.326  -0.000   0.000   0.051   0.000  -0.000
 -0.008   0.006  -0.000  -0.248  -0.000   0.000   0.038   0.000
  0.000  -0.000   0.000  -0.000  -0.326  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0012: real time      0.0012
    FORHF :  cpu time    196.9512: real time    197.6652
    FORNL :  cpu time      0.2629: real time      0.2647
    FORCOR:  cpu time      1.2641: real time      1.2672
    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
 -----------------------------------------------------------------------------------------------
   -.155E-05 0.212E-05 0.183E+03   0.405E-13 0.241E-13 -.182E+03   0.166E-05 -.285E-05 -.100E+01
   0.365E-05 0.867E-06 0.934E+02   0.120E-13 0.892E-14 -.933E+02   -.598E-05 -.198E-05 -.212E-01
   0.233E-06 -.587E-06 -.280E-01   -.151E-12 -.906E-13 0.231E-01   0.285E-06 0.503E-06 0.316E-02
   0.206E-05 -.934E-06 -.934E+02   0.141E-12 0.826E-13 0.933E+02   -.263E-05 0.190E-05 0.212E-01
   -.415E-05 0.275E-05 -.183E+03   -.382E-13 -.215E-13 0.182E+03   0.466E-05 -.297E-05 0.100E+01
 -----------------------------------------------------------------------------------------------
   -.929E-06 0.374E-05 -.843E-02   0.439E-14 0.346E-14 -.284E-13   -.201E-05 -.539E-05 0.839E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000001      0.007433
      0.00000      0.00000      2.37354        -0.000002     -0.000001      0.000923
      1.42873      0.82488      4.66968         0.000001     -0.000000     -0.000333
      2.85746      1.64976      6.96651        -0.000000      0.000001     -0.003920
      0.00000      0.00000      9.34076         0.000001      0.000000     -0.004104
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000002     -0.007568


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89049718 eV

  energy  without entropy=      -13.89228003  energy(sigma->0) =      -13.89109146
 
 d Force = 0.1352350E-04[ 0.491E-05, 0.221E-04]  d Energy = 0.1073223E-04 0.279E-05
 d Force =-0.2477550E+00[-0.248E+00,-0.248E+00]  d Ewald  =-0.2477550E+00 0.234E-09


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


    POTLOK:  cpu time      1.2570: real time      1.2601


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.160E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   1.5501
 eigenvalue spectrum of G is  1.5501


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time   3463.7035: real time   3477.0589
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    62869. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2581. kBytes
   fftplans  :       4459. kBytes
   grid      :       3201. kBytes
   one-center:         12. kBytes
   HF        :          4. kBytes
   nonlr-proj:       3967. kBytes
   wavefun   :      15552. kBytes
   fock_wrk  :       3093. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    40521.172
                            User time (sec):    37174.548
                          System time (sec):     3346.625
                         Elapsed time (sec):    40677.885
  
                   Maximum memory used (kb):      285448.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       467691
                          Major page faults:            0
                 Voluntary context switches:          854
