 vasp.6.3.2 27Jun22 (build Jan 30 2023 11:23:05) complex                        
  
 executed on             LinuxIFC date 2023.02.14  17:27:28
 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 = 2
   NSW = 100
   EDIFFG = -0.005
   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=  14547
   dimension x,y,z NGX =    20 NGY =   20 NGZ =  126
   dimension x,y,z NGXF=    40 NGYF=   40 NGZF=  252
   support grid    NGXF=    40 NGYF=   40 NGZF=  252
   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 =      2    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      1    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



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


 conjugate gradient 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    53293. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2581. kBytes
   fftplans  :       1672. kBytes
   grid      :       3201. kBytes
   one-center:         12. kBytes
   HF        :          4. kBytes
   nonlr-proj:        271. kBytes
   wavefun   :      15552. kBytes
 
     INWAV:  cpu time      0.4618: real time      0.4631
 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         1164 (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      0.7908: real time      0.7934
    SETDIJ:  cpu time      0.7727: real time      0.7742
    TRIAL :  cpu time    267.1943: real time    268.2261
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0913: real time      0.0916
    --------------------------------------------
      LOOP:  cpu time    268.8529: real time    269.9200

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1289214E+02  (-0.1546351E+00)
 number of electron      15.0000000 magnetization       0.0000011
 augmentation part       -0.2095049 magnetization      -0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.14683920
  -exchange      EXHF   =        33.28645125
  -V(xc)+E(xc)   XCENC  =       -83.63513443
  PAW double counting   =       430.30744635     -329.37385400
  entropy T*S    EENTRO =        -0.00403931
  eigenvalues    EBANDS =       -33.52525531
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -12.89213571 eV

  energy without entropy =      -12.88809641  energy(sigma->0) =      -12.89078928
  exchange ACFDT corr.  =        -0.00659213  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4236: real time      0.4250
    SETDIJ:  cpu time      0.7693: real time      0.7708
    TRIAL :  cpu time    266.0970: real time    267.1613
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0907: real time      0.0910
    --------------------------------------------
      LOOP:  cpu time    267.3827: real time    268.4503

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1428931E+00  (-0.1926338E+00)
 number of electron      15.0000000 magnetization      -0.0000014
 augmentation part       -0.1816523 magnetization      -0.0000082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.76939736
  -exchange      EXHF   =        33.29167251
  -V(xc)+E(xc)   XCENC  =       -83.60937827
  PAW double counting   =       635.63882443     -534.68636317
  entropy T*S    EENTRO =        -0.00435247
  eigenvalues    EBANDS =       -34.09517676
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.03502878 eV

  energy without entropy =      -13.03067631  energy(sigma->0) =      -13.03357796
  exchange ACFDT corr.  =        -0.00657864  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4229: real time      0.4243
    SETDIJ:  cpu time      0.7706: real time      0.7719
    TRIAL :  cpu time    265.8778: real time    266.9221
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0917: real time      0.0920
    --------------------------------------------
      LOOP:  cpu time    267.1651: real time    268.2125

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1731318E+00  (-0.1736999E+00)
 number of electron      15.0000000 magnetization      -0.0000050
 augmentation part       -0.1529053 magnetization      -0.0000160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.51015145
  -exchange      EXHF   =        33.30248352
  -V(xc)+E(xc)   XCENC  =       -83.57475619
  PAW double counting   =      1240.38632946    -1139.41032312
  entropy T*S    EENTRO =        -0.00460352
  eigenvalues    EBANDS =       -34.59621950
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.20816060 eV

  energy without entropy =      -13.20355708  energy(sigma->0) =      -13.20662610
  exchange ACFDT corr.  =        -0.00658425  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4207: real time      0.4221
    SETDIJ:  cpu time      0.7681: real time      0.7694
    TRIAL :  cpu time    265.6151: real time    266.6565
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0912: real time      0.0915
    --------------------------------------------
      LOOP:  cpu time    266.8972: real time    267.9416

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1554572E+00  (-0.1444083E+00)
 number of electron      15.0000000 magnetization      -0.0000098
 augmentation part       -0.1266963 magnetization      -0.0000225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.48670065
  -exchange      EXHF   =        33.31668976
  -V(xc)+E(xc)   XCENC  =       -83.54343300
  PAW double counting   =      2641.24842330    -2540.25336845
  entropy T*S    EENTRO =        -0.00475137
  eigenvalues    EBANDS =       -34.83945442
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.36361783 eV

  energy without entropy =      -13.35886645  energy(sigma->0) =      -13.36203403
  exchange ACFDT corr.  =        -0.00651978  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4205: real time      0.4220
    SETDIJ:  cpu time      0.7678: real time      0.7691
    TRIAL :  cpu time    265.3142: real time    266.3390
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0939: real time      0.0942
    --------------------------------------------
      LOOP:  cpu time    266.5986: real time    267.6265

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1306603E+00  (-0.1199383E+00)
 number of electron      15.0000000 magnetization      -0.0000157
 augmentation part       -0.1039699 magnetization      -0.0000250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.61811358
  -exchange      EXHF   =        33.33014441
  -V(xc)+E(xc)   XCENC  =       -83.52248747
  PAW double counting   =      5303.87232800    -5202.86750996
  entropy T*S    EENTRO =        -0.00479815
  eigenvalues    EBANDS =       -34.88271727
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.49427809 eV

  energy without entropy =      -13.48947994  energy(sigma->0) =      -13.49267871
  exchange ACFDT corr.  =        -0.00636132  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4221: real time      0.4235
    SETDIJ:  cpu time      0.7671: real time      0.7685
    TRIAL :  cpu time    265.6844: real time    266.7107
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0930: real time      0.0933
    --------------------------------------------
      LOOP:  cpu time    266.9688: real time    267.9983

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1092002E+00  (-0.9794738E-01)
 number of electron      15.0000000 magnetization      -0.0000223
 augmentation part       -0.0843155 magnetization      -0.0000219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.79048459
  -exchange      EXHF   =        33.33911365
  -V(xc)+E(xc)   XCENC  =       -83.51347607
  PAW double counting   =      9620.40390165    -9519.39895078
  entropy T*S    EENTRO =        -0.00477114
  eigenvalues    EBANDS =       -34.83761316
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.60347829 eV

  energy without entropy =      -13.59870715  energy(sigma->0) =      -13.60188791
  exchange ACFDT corr.  =        -0.00620154  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4201: real time      0.4215
    SETDIJ:  cpu time      0.7692: real time      0.7705
    TRIAL :  cpu time    255.7002: real time    256.7020
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0932: real time      0.0936
    --------------------------------------------
      LOOP:  cpu time    256.9851: real time    257.9901

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8858882E-01  (-0.7596517E-01)
 number of electron      15.0000000 magnetization      -0.0000294
 augmentation part       -0.0669363 magnetization      -0.0000137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.91910661
  -exchange      EXHF   =        33.34224957
  -V(xc)+E(xc)   XCENC  =       -83.51364520
  PAW double counting   =     15863.37722812   -15762.37913005
  entropy T*S    EENTRO =        -0.00470393
  eigenvalues    EBANDS =       -34.79372096
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.69206711 eV

  energy without entropy =      -13.68736318  energy(sigma->0) =      -13.69049913
  exchange ACFDT corr.  =        -0.00602774  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4203: real time      0.4217
    SETDIJ:  cpu time      0.7662: real time      0.7676
    TRIAL :  cpu time    255.9801: real time    256.9717
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0904: real time      0.0908
    --------------------------------------------
      LOOP:  cpu time    257.2592: real time    258.2540

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6778560E-01  (-0.5536579E-01)
 number of electron      15.0000000 magnetization      -0.0000366
 augmentation part       -0.0512900 magnetization      -0.0000041

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.97187069
  -exchange      EXHF   =        33.34088955
  -V(xc)+E(xc)   XCENC  =       -83.51822415
  PAW double counting   =     24206.90049330   -24105.91235704
  entropy T*S    EENTRO =        -0.00461850
  eigenvalues    EBANDS =       -34.79290891
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.75985272 eV

  energy without entropy =      -13.75523421  energy(sigma->0) =      -13.75831321
  exchange ACFDT corr.  =        -0.00586018  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4202: real time      0.4216
    SETDIJ:  cpu time      0.7684: real time      0.7697
    TRIAL :  cpu time    256.6077: real time    257.6080
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0905: real time      0.0909
    --------------------------------------------
      LOOP:  cpu time    257.8890: real time    258.8924

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4870262E-01  (-0.3791181E-01)
 number of electron      15.0000000 magnetization      -0.0000434
 augmentation part       -0.0373859 magnetization       0.0000026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.97705761
  -exchange      EXHF   =        33.33777835
  -V(xc)+E(xc)   XCENC  =       -83.52290578
  PAW double counting   =     34677.23375152   -34576.25494881
  entropy T*S    EENTRO =        -0.00452236
  eigenvalues    EBANDS =       -34.81938367
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80855534 eV

  energy without entropy =      -13.80403298  energy(sigma->0) =      -13.80704788
  exchange ACFDT corr.  =        -0.00570684  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4206: real time      0.4220
    SETDIJ:  cpu time      0.7716: real time      0.7730
    TRIAL :  cpu time    256.1133: real time    257.1244
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0906: real time      0.0909
    --------------------------------------------
      LOOP:  cpu time    257.3984: real time    258.4126

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3280995E-01  (-0.2397599E-01)
 number of electron      15.0000000 magnetization      -0.0000498
 augmentation part       -0.0256720 magnetization       0.0000045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.98554160
  -exchange      EXHF   =        33.33526633
  -V(xc)+E(xc)   XCENC  =       -83.52548037
  PAW double counting   =     46925.51544574   -46824.54363350
  entropy T*S    EENTRO =        -0.00441940
  eigenvalues    EBANDS =       -34.83172868
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.84136528 eV

  energy without entropy =      -13.83694588  energy(sigma->0) =      -13.83989215
  exchange ACFDT corr.  =        -0.00556623  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4213: real time      0.4227
    SETDIJ:  cpu time      0.7687: real time      0.7700
    TRIAL :  cpu time    255.8399: real time    256.8199
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0907: real time      0.0910
    --------------------------------------------
      LOOP:  cpu time    257.1229: real time    258.1061

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2031666E-01  (-0.1370430E-01)
 number of electron      15.0000000 magnetization      -0.0000554
 augmentation part       -0.0165240 magnetization       0.0000024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.01448577
  -exchange      EXHF   =        33.33414389
  -V(xc)+E(xc)   XCENC  =       -83.52608354
  PAW double counting   =     59984.78636738   -59883.81938842
  entropy T*S    EENTRO =        -0.00431627
  eigenvalues    EBANDS =       -34.81664524
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.86168194 eV

  energy without entropy =      -13.85736567  energy(sigma->0) =      -13.86024318
  exchange ACFDT corr.  =        -0.00543977  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4203: real time      0.4217
    SETDIJ:  cpu time      0.7674: real time      0.7687
    TRIAL :  cpu time    255.8237: real time    256.8043
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0906: real time      0.0909
    --------------------------------------------
      LOOP:  cpu time    257.1043: real time    258.0881

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1132284E-01  (-0.7007604E-02)
 number of electron      15.0000000 magnetization      -0.0000604
 augmentation part       -0.0099282 magnetization      -0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.04420428
  -exchange      EXHF   =        33.33388922
  -V(xc)+E(xc)   XCENC  =       -83.52604744
  PAW double counting   =     72492.25362613   -72391.29007312
  entropy T*S    EENTRO =        -0.00421899
  eigenvalues    EBANDS =       -34.79470817
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.87300478 eV

  energy without entropy =      -13.86878579  energy(sigma->0) =      -13.87159845
  exchange ACFDT corr.  =        -0.00532741  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4201: real time      0.4215
    SETDIJ:  cpu time      0.7693: real time      0.7706
    TRIAL :  cpu time    255.8568: real time    256.8377
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0909: real time      0.0912
    --------------------------------------------
      LOOP:  cpu time    257.1397: real time    258.1236

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5614114E-02  (-0.3174332E-02)
 number of electron      15.0000000 magnetization      -0.0000651
 augmentation part       -0.0055198 magnetization      -0.0000059

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.05902626
  -exchange      EXHF   =        33.33377200
  -V(xc)+E(xc)   XCENC  =       -83.52641594
  PAW double counting   =     83223.81769085   -83122.85719641
  entropy T*S    EENTRO =        -0.00412983
  eigenvalues    EBANDS =       -34.78205331
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.87861890 eV

  energy without entropy =      -13.87448906  energy(sigma->0) =      -13.87724228
  exchange ACFDT corr.  =        -0.00522990  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4213: real time      0.4227
    SETDIJ:  cpu time      0.7692: real time      0.7706
    TRIAL :  cpu time    256.2992: real time    257.2943
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0906: real time      0.0909
    --------------------------------------------
      LOOP:  cpu time    257.5828: real time    258.5811

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2444538E-02  (-0.1261415E-02)
 number of electron      15.0000000 magnetization      -0.0000694
 augmentation part       -0.0027771 magnetization      -0.0000086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.06261945
  -exchange      EXHF   =        33.33352555
  -V(xc)+E(xc)   XCENC  =       -83.52731798
  PAW double counting   =     91488.88457068   -91387.92677057
  entropy T*S    EENTRO =        -0.00404881
  eigenvalues    EBANDS =       -34.77715099
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88106343 eV

  energy without entropy =      -13.87701462  energy(sigma->0) =      -13.87971383
  exchange ACFDT corr.  =        -0.00514612  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4211: real time      0.4225
    SETDIJ:  cpu time      0.7700: real time      0.7713
    TRIAL :  cpu time    256.0249: real time    257.0174
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.0923: real time      0.0926
    --------------------------------------------
      LOOP:  cpu time    257.3108: real time    258.3064

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9226559E-03  (-0.4537627E-03)
 number of electron      15.0000000 magnetization      -0.0000732
 augmentation part       -0.0012147 magnetization      -0.0000095

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.06397138
  -exchange      EXHF   =        33.33328092
  -V(xc)+E(xc)   XCENC  =       -83.52831543
  PAW double counting   =     97198.92246211   -97097.96687892
  entropy T*S    EENTRO =        -0.00397551
  eigenvalues    EBANDS =       -34.77334374
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88198609 eV

  energy without entropy =      -13.87801058  energy(sigma->0) =      -13.88066092
  exchange ACFDT corr.  =        -0.00507399  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4204: real time      0.4218
    SETDIJ:  cpu time      0.7695: real time      0.7708
    TRIAL :  cpu time    256.0615: real time    257.0596
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0930: real time      0.0934
    --------------------------------------------
      LOOP:  cpu time    257.3472: real time    258.3483

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3194260E-03  (-0.1814227E-03)
 number of electron      15.0000000 magnetization      -0.0000764
 augmentation part       -0.0004361 magnetization      -0.0000090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.06611456
  -exchange      EXHF   =        33.33321462
  -V(xc)+E(xc)   XCENC  =       -83.52901958
  PAW double counting   =    100675.93146234  -100574.97733574
  entropy T*S    EENTRO =        -0.00390984
  eigenvalues    EBANDS =       -34.76936625
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88230552 eV

  energy without entropy =      -13.87839567  energy(sigma->0) =      -13.88100223
  exchange ACFDT corr.  =        -0.00501199  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4214: real time      0.4228
    SETDIJ:  cpu time      0.7701: real time      0.7717
    TRIAL :  cpu time    255.8932: real time    256.9876
    CORREC:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      0.0929: real time      0.0933
    --------------------------------------------
      LOOP:  cpu time    257.1802: real time    258.2780

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1339150E-03  (-0.1069501E-03)
 number of electron      15.0000000 magnetization      -0.0000790
 augmentation part       -0.0001458 magnetization      -0.0000078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.06814616
  -exchange      EXHF   =        33.33334044
  -V(xc)+E(xc)   XCENC  =       -83.52937197
  PAW double counting   =    102479.80927932  -102378.85605162
  entropy T*S    EENTRO =        -0.00385174
  eigenvalues    EBANDS =       -34.76640875
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88243943 eV

  energy without entropy =      -13.87858769  energy(sigma->0) =      -13.88115552
  exchange ACFDT corr.  =        -0.00495848  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4209: real time      0.4226
    SETDIJ:  cpu time      0.7718: real time      0.7735
    TRIAL :  cpu time    256.2643: real time    257.2331
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0925: real time      0.0928
    --------------------------------------------
      LOOP:  cpu time    257.5520: real time    258.5245

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9029747E-04  (-0.8463850E-04)
 number of electron      15.0000000 magnetization      -0.0000808
 augmentation part       -0.0001263 magnetization      -0.0000064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.06929439
  -exchange      EXHF   =        33.33357634
  -V(xc)+E(xc)   XCENC  =       -83.52950977
  PAW double counting   =    103190.08840584  -103089.13540922
  entropy T*S    EENTRO =        -0.00380078
  eigenvalues    EBANDS =       -34.76527594
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88252973 eV

  energy without entropy =      -13.87872895  energy(sigma->0) =      -13.88126280
  exchange ACFDT corr.  =        -0.00491261  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4210: real time      0.4225
    SETDIJ:  cpu time      0.7728: real time      0.7742
    TRIAL :  cpu time    256.0360: real time    257.0372
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0928: real time      0.0931
    --------------------------------------------
      LOOP:  cpu time    257.3253: real time    258.3296

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7720191E-04  (-0.6966871E-04)
 number of electron      15.0000000 magnetization      -0.0000819
 augmentation part       -0.0002367 magnetization      -0.0000048

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.06990572
  -exchange      EXHF   =        33.33384228
  -V(xc)+E(xc)   XCENC  =       -83.52956451
  PAW double counting   =    103286.81323866  -103185.86034484
  entropy T*S    EENTRO =        -0.00375634
  eigenvalues    EBANDS =       -34.76490116
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88260693 eV

  energy without entropy =      -13.87885060  energy(sigma->0) =      -13.88135482
  exchange ACFDT corr.  =        -0.00487352  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4220: real time      0.4233
    SETDIJ:  cpu time      0.7695: real time      0.7708
    TRIAL :  cpu time    255.5698: real time    256.5664
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0932: real time      0.0935
    --------------------------------------------
      LOOP:  cpu time    256.8571: real time    257.8567

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6531414E-04  (-0.5515437E-04)
 number of electron      15.0000000 magnetization      -0.0000822
 augmentation part       -0.0003942 magnetization      -0.0000036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.07051320
  -exchange      EXHF   =        33.33409505
  -V(xc)+E(xc)   XCENC  =       -83.52959932
  PAW double counting   =    103089.64939421  -102988.69651948
  entropy T*S    EENTRO =        -0.00371774
  eigenvalues    EBANDS =       -34.76460232
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88267224 eV

  energy without entropy =      -13.87895451  energy(sigma->0) =      -13.88143300
  exchange ACFDT corr.  =        -0.00484012  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4227: real time      0.4241
    SETDIJ:  cpu time      0.7733: real time      0.7746
    TRIAL :  cpu time    255.7665: real time    256.7619
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0941: real time      0.0944
    --------------------------------------------
      LOOP:  cpu time    257.0592: real time    258.0577

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5227954E-04  (-0.4204431E-04)
 number of electron      15.0000000 magnetization      -0.0000820
 augmentation part       -0.0005534 magnetization      -0.0000027

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.07124794
  -exchange      EXHF   =        33.33432096
  -V(xc)+E(xc)   XCENC  =       -83.52962944
  PAW double counting   =    102784.51431455  -102683.56146465
  entropy T*S    EENTRO =        -0.00368437
  eigenvalues    EBANDS =       -34.76412942
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88272452 eV

  energy without entropy =      -13.87904016  energy(sigma->0) =      -13.88149640
  exchange ACFDT corr.  =        -0.00481169  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4242: real time      0.4256
    SETDIJ:  cpu time      0.7668: real time      0.7681
    TRIAL :  cpu time    255.9887: real time    256.9726
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0936: real time      0.0940
    --------------------------------------------
      LOOP:  cpu time    257.2760: real time    258.2630

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4014177E-04  (-0.3136513E-04)
 number of electron      15.0000000 magnetization      -0.0000812
 augmentation part       -0.0006913 magnetization      -0.0000020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.07195003
  -exchange      EXHF   =        33.33452063
  -V(xc)+E(xc)   XCENC  =       -83.52965192
  PAW double counting   =    102471.05148908  -102370.09859397
  entropy T*S    EENTRO =        -0.00365560
  eigenvalues    EBANDS =       -34.76372324
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88276467 eV

  energy without entropy =      -13.87910907  energy(sigma->0) =      -13.88154613
  exchange ACFDT corr.  =        -0.00478749  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4238: real time      0.4252
    SETDIJ:  cpu time      0.7675: real time      0.7688
    TRIAL :  cpu time    256.0789: real time    257.0631
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0939: real time      0.0942
    --------------------------------------------
      LOOP:  cpu time    257.3667: real time    258.3540

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3026652E-04  (-0.2342230E-04)
 number of electron      15.0000000 magnetization      -0.0000800
 augmentation part       -0.0007995 magnetization      -0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.07258353
  -exchange      EXHF   =        33.33469884
  -V(xc)+E(xc)   XCENC  =       -83.52966342
  PAW double counting   =    102199.20100740  -102098.24798073
  entropy T*S    EENTRO =        -0.00363084
  eigenvalues    EBANDS =       -34.76344705
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88279493 eV

  energy without entropy =      -13.87916409  energy(sigma->0) =      -13.88158465
  exchange ACFDT corr.  =        -0.00476694  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4231: real time      0.4245
    SETDIJ:  cpu time      0.7703: real time      0.7719
    TRIAL :  cpu time    255.6190: real time    256.6181
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0934: real time      0.0938
    --------------------------------------------
      LOOP:  cpu time    256.9085: real time    257.9108

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2288460E-04  (-0.1789604E-04)
 number of electron      15.0000000 magnetization      -0.0000784
 augmentation part       -0.0008792 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.07322292
  -exchange      EXHF   =        33.33485914
  -V(xc)+E(xc)   XCENC  =       -83.52966788
  PAW double counting   =    101988.55105310  -101887.59799495
  entropy T*S    EENTRO =        -0.00360959
  eigenvalues    EBANDS =       -34.76304262
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88281782 eV

  energy without entropy =      -13.87920822  energy(sigma->0) =      -13.88161462
  exchange ACFDT corr.  =        -0.00475586  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4239: real time      0.4254
    SETDIJ:  cpu time      0.7714: real time      0.7728
    TRIAL :  cpu time    256.1256: real time    257.1214
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.0936: real time      0.0939
    --------------------------------------------
      LOOP:  cpu time    257.4172: real time    258.4162

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1764286E-04  (-0.1408371E-04)
 number of electron      15.0000000 magnetization      -0.0000764
 augmentation part       -0.0009351 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.07381659
  -exchange      EXHF   =        33.33500240
  -V(xc)+E(xc)   XCENC  =       -83.52967122
  PAW double counting   =    101838.15833594  -101737.20526277
  entropy T*S    EENTRO =        -0.00359139
  eigenvalues    EBANDS =       -34.76264279
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88283546 eV

  energy without entropy =      -13.87924407  energy(sigma->0) =      -13.88163833
  exchange ACFDT corr.  =        -0.00474244  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4235: real time      0.4249
    SETDIJ:  cpu time      0.7703: real time      0.7716
    TRIAL :  cpu time    256.3501: real time    257.3462
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0939: real time      0.0943
    --------------------------------------------
      LOOP:  cpu time    257.6405: real time    258.6397

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1394386E-04  (-0.1133875E-04)
 number of electron      15.0000000 magnetization      -0.0000743
 augmentation part       -0.0009725 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.07437195
  -exchange      EXHF   =        33.33512907
  -V(xc)+E(xc)   XCENC  =       -83.52967670
  PAW double counting   =    101737.47742884  -101636.52436605
  entropy T*S    EENTRO =        -0.00357583
  eigenvalues    EBANDS =       -34.76223039
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88284940 eV

  energy without entropy =      -13.87927358  energy(sigma->0) =      -13.88165746
  exchange ACFDT corr.  =        -0.00472798  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4233: real time      0.4247
    SETDIJ:  cpu time      0.7675: real time      0.7688
    TRIAL :  cpu time    255.8404: real time    256.8253
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.0939: real time      0.0942
    --------------------------------------------
      LOOP:  cpu time    257.1278: real time    258.1158

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1122643E-04  (-0.9261886E-05)
 number of electron      15.0000000 magnetization      -0.0000719
 augmentation part       -0.0009963 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.07488522
  -exchange      EXHF   =        33.33524052
  -V(xc)+E(xc)   XCENC  =       -83.52968404
  PAW double counting   =    101674.50718656  -101573.55412260
  entropy T*S    EENTRO =        -0.00356256
  eigenvalues    EBANDS =       -34.76184918
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88286063 eV

  energy without entropy =      -13.87929807  energy(sigma->0) =      -13.88167311
  exchange ACFDT corr.  =        -0.00471574  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4239: real time      0.4253
    SETDIJ:  cpu time      0.7670: real time      0.7684
    TRIAL :  cpu time    255.7761: real time    256.7724
    CORREC:  cpu time      0.0024: real time      0.0024
    EDDIAG:  cpu time    255.4646: real time    256.5096
    CHARGE:  cpu time      0.0942: real time      0.0945
    --------------------------------------------
      LOOP:  cpu time    512.5285: real time    514.5730

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9152462E-05  (-0.7620607E-05)
 number of electron      15.0000000 magnetization      -0.0000694
 augmentation part       -0.0010109 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.07535698
  -exchange      EXHF   =        33.33542540
  -V(xc)+E(xc)   XCENC  =       -83.52969225
  PAW double counting   =    101638.05051888  -101537.09746002
  entropy T*S    EENTRO =        -0.00355126
  eigenvalues    EBANDS =       -34.76148464
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88286978 eV

  energy without entropy =      -13.87931852  energy(sigma->0) =      -13.88168603
  exchange ACFDT corr.  =        -0.00470535  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   2.3707


 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 -69.7843       4 -69.7136       5 -69.8070
 
 
 
 E-fermi :   3.2737     XC(G=0):  -5.1105     alpha+bet : -8.9779

 Fermi energy:         3.2736978360

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8561      1.00000
      2      -9.9817      1.00000
      3      -8.5949      1.00000
      4      -6.6689      1.00000
      5      -4.2586      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      12.0106      0.00000
     13      12.0905      0.00000
     14      16.4076      0.00000
     15      16.4935      0.00000
     16      16.5194      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6083      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       4.9112     -0.00000
      9       5.5733     -0.00000
     10       8.1175     -0.00000
     11       8.2057     -0.00000
     12      12.1762      0.00000
     13      12.4752      0.00000
     14      12.5634      0.00000
     15      13.5890      0.00000
     16      14.2028      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6083      1.00000
      2      -9.7334      1.00000
      3      -8.3454      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       8.2056     -0.00000
     12      12.1925      0.00000
     13      12.4838      0.00000
     14      12.5277      0.00000
     15      13.6927      0.00000
     16      14.5332      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6083      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       1.9830      1.00000
      8       4.9113     -0.00000
      9       5.5733     -0.00000
     10       8.1176     -0.00000
     11       8.2057     -0.00000
     12      12.1908      0.00000
     13      12.4914      0.00000
     14      12.5095      0.00000
     15      13.6011      0.00000
     16      14.5111      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      -5.6631      1.00000
      5      -3.2340      1.00000
      6      -0.5036      1.00000
      7       2.7203      1.00031
      8       5.5349     -0.00000
      9       6.1877     -0.00000
     10       8.4189     -0.00000
     11       8.8620      0.00000
     12       9.2857      0.00000
     13      10.0663      0.00000
     14      10.4202      0.00000
     15      12.4850      0.00000
     16      12.6209      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       6.1878     -0.00000
     10       8.4167     -0.00000
     11       8.8524      0.00000
     12       9.2898      0.00000
     13       9.7608      0.00000
     14      10.6370      0.00000
     15      12.6332      0.00000
     16      12.9405      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       6.1879     -0.00000
     10       8.4167     -0.00000
     11       8.8660      0.00000
     12       9.2785      0.00000
     13       9.7635      0.00000
     14      10.6383      0.00000
     15      12.5771      0.00000
     16      12.6074      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       5.9243     -0.00000
     10       6.7394     -0.00000
     11       7.2115     -0.00000
     12       7.4718     -0.00000
     13       8.7093      0.00000
     14       9.7393      0.00000
     15       9.9411      0.00000
     16      11.4592      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       0.7201      1.00000
      7       3.7398     -0.00244
      8       5.0387     -0.00000
      9       5.9243     -0.00000
     10       6.7394     -0.00000
     11       7.2120     -0.00000
     12       7.4934     -0.00000
     13       8.6779      0.00000
     14       9.7523      0.00000
     15       9.9389      0.00000
     16      10.8425      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       0.7201      1.00000
      7       3.7398     -0.00244
      8       5.0387     -0.00000
      9       5.9243     -0.00000
     10       6.7401     -0.00000
     11       7.2122     -0.00000
     12       7.5075     -0.00000
     13       8.6493      0.00000
     14       9.7559      0.00000
     15       9.9487      0.00000
     16      10.8541      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8847      1.00000
      2      -6.0017      1.00000
      3      -4.5967      1.00000
      4      -2.6615      1.00000
      5      -0.2845      1.00000
      6       1.2266      1.00000
      7       2.0819      1.00000
      8       2.8505      1.00534
      9       3.7535     -0.00181
     10       5.4990     -0.00000
     11       5.7040     -0.00000
     12       7.7226     -0.00000
     13       8.3870      0.00000
     14       8.7998      0.00000
     15       9.9029      0.00000
     16      11.1345      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8847      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       3.7535     -0.00181
     10       5.4990     -0.00000
     11       5.7037     -0.00000
     12       7.7226     -0.00000
     13       8.2744      0.00000
     14       8.6658      0.00000
     15      10.8851      0.00000
     16      10.9429      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       7.7227     -0.00000
     13       8.4124      0.00000
     14       8.5530      0.00000
     15      10.2251      0.00000
     16      10.6766      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6412      1.00000
      2      -3.7569      1.00000
      3      -2.3660      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       2.6156      1.00002
     10       4.6518     -0.00000
     11       4.8859     -0.00000
     12       7.1677     -0.00000
     13       7.6649      0.00000
     14      10.0331      0.00000
     15      10.0752      0.00000
     16      10.2144      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6412      1.00000
      2      -3.7569      1.00000
      3      -2.3660      1.00000
      4      -1.9071      1.00000
      5      -1.1038      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       7.1677     -0.00000
     13       7.6921      0.00000
     14       9.8613      0.00000
     15      10.0410      0.00000
     16      10.3822      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      -0.5107      1.00000
      7       0.5731      1.00000
      8       2.1926      1.00000
      9       2.6156      1.00002
     10       4.6518     -0.00000
     11       4.8859     -0.00000
     12       7.1678     -0.00000
     13       7.8075      0.00000
     14       9.8694      0.00000
     15      10.0680      0.00000
     16      10.2218      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      -7.8462      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      11.0461      0.00000
     13      11.3130      0.00000
     14      11.5304      0.00000
     15      12.1666      0.00000
     16      12.2893      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      -7.8462      1.00000
      4      -5.9145      1.00000
      5      -3.4895      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      11.0405      0.00000
     13      11.4041      0.00000
     14      11.5763      0.00000
     15      11.5794      0.00000
     16      12.5040      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      -7.8462      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       8.5611     -0.00000
     12      11.0451      0.00000
     13      11.2909      0.00000
     14      11.6156      0.00000
     15      11.7251      0.00000
     16      12.3516      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      -6.8472      1.00000
      4      -4.9096      1.00000
      5      -2.4716      1.00000
      6       0.2382      1.00000
      7       3.4101      0.04900
      8       6.0198     -0.00000
      9       6.7411     -0.00000
     10       7.3228     -0.00000
     11       7.8752     -0.00000
     12       9.0698      0.00000
     13       9.1200      0.00000
     14       9.5720      0.00000
     15       9.9286      0.00000
     16      10.1875      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1208      1.00000
      2      -8.2430      1.00000
      3      -6.8472      1.00000
      4      -4.9097      1.00000
      5      -2.4716      1.00000
      6       0.2382      1.00000
      7       3.4101      0.04902
      8       6.0200     -0.00000
      9       6.7409     -0.00000
     10       7.3228     -0.00000
     11       7.8752     -0.00000
     12       9.0709      0.00000
     13       9.0899      0.00000
     14       9.6346      0.00000
     15       9.8488      0.00000
     16      10.1690      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1208      1.00000
      2      -8.2430      1.00000
      3      -6.8472      1.00000
      4      -4.9096      1.00000
      5      -2.4716      1.00000
      6       0.2382      1.00000
      7       3.4101      0.04903
      8       6.0201     -0.00000
      9       6.7410     -0.00000
     10       7.3229     -0.00000
     11       7.8752     -0.00000
     12       9.0699      0.00000
     13       9.1114      0.00000
     14       9.5849      0.00000
     15       9.9077      0.00000
     16      10.2870      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1208      1.00000
      2      -8.2430      1.00000
      3      -6.8472      1.00000
      4      -4.9096      1.00000
      5      -2.4716      1.00000
      6       0.2382      1.00000
      7       3.4101      0.04901
      8       6.0201     -0.00000
      9       6.7407     -0.00000
     10       7.3229     -0.00000
     11       7.8752     -0.00000
     12       9.0707      0.00000
     13       9.1673      0.00000
     14       9.5792      0.00000
     15       9.7842      0.00000
     16      10.2095      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1208      1.00000
      2      -8.2430      1.00000
      3      -6.8472      1.00000
      4      -4.9097      1.00000
      5      -2.4716      1.00000
      6       0.2382      1.00000
      7       3.4101      0.04904
      8       6.0201     -0.00000
      9       6.7410     -0.00000
     10       7.3228     -0.00000
     11       7.8752     -0.00000
     12       9.0715      0.00000
     13       9.1878      0.00000
     14       9.5170      0.00000
     15       9.8496      0.00000
     16      10.3044      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      -6.8472      1.00000
      4      -4.9096      1.00000
      5      -2.4716      1.00000
      6       0.2382      1.00000
      7       3.4101      0.04901
      8       6.0203     -0.00000
      9       6.7421     -0.00000
     10       7.3235     -0.00000
     11       7.8753     -0.00000
     12       9.0774      0.00000
     13       9.1677      0.00000
     14       9.5604      0.00000
     15       9.9088      0.00000
     16      10.1052      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       3.2174      0.72755
      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       8.6178      0.00000
     15       9.2323      0.00000
     16       9.3775      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      -5.3470      1.00000
      4      -3.4069      1.00000
      5      -0.9755      1.00000
      6       1.6278      1.00000
      7       3.2173      0.72769
      8       4.1852     -0.00000
      9       5.1023     -0.00000
     10       5.5898     -0.00000
     11       7.2068     -0.00000
     12       7.5281     -0.00000
     13       8.1143      0.00000
     14       8.7208      0.00000
     15       9.0376      0.00000
     16       9.5302      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      -5.3470      1.00000
      4      -3.4069      1.00000
      5      -0.9755      1.00000
      6       1.6278      1.00000
      7       3.2173      0.72797
      8       4.1852     -0.00000
      9       5.1022     -0.00000
     10       5.5898     -0.00000
     11       7.2064     -0.00000
     12       7.5261     -0.00000
     13       8.0790      0.00000
     14       8.5830      0.00000
     15       9.2486      0.00000
     16       9.4417      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       3.2174      0.72754
      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       8.1824      0.00000
     14       8.7643      0.00000
     15       9.1690      0.00000
     16       9.4475      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      -5.3470      1.00000
      4      -3.4069      1.00000
      5      -0.9755      1.00000
      6       1.6278      1.00000
      7       3.2173      0.72800
      8       4.1852     -0.00000
      9       5.1023     -0.00000
     10       5.5898     -0.00000
     11       7.2061     -0.00000
     12       7.5254     -0.00000
     13       8.1170      0.00000
     14       8.5887      0.00000
     15       9.0013      0.00000
     16      10.2146      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      -5.3470      1.00000
      4      -3.4069      1.00000
      5      -0.9755      1.00000
      6       1.6278      1.00000
      7       3.2173      0.72768
      8       4.1852     -0.00000
      9       5.1024     -0.00000
     10       5.5898     -0.00000
     11       7.2064     -0.00000
     12       7.5268     -0.00000
     13       8.0798      0.00000
     14       8.5977      0.00000
     15       9.5269      0.00000
     16       9.7078      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6384      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       6.2537     -0.00000
     12       6.6980     -0.00000
     13       7.8482      0.00000
     14       8.6562      0.00000
     15       9.1619      0.00000
     16       9.5793      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6384      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       4.1389     -0.00000
     11       6.2536     -0.00000
     12       6.6977     -0.00000
     13       7.8279      0.00000
     14       8.7924      0.00000
     15       9.1326      0.00000
     16       9.5958      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       3.7939     -0.00074
     10       4.1388     -0.00000
     11       6.2537     -0.00000
     12       6.6979     -0.00000
     13       8.0740      0.00000
     14       8.7574      0.00000
     15       8.9761      0.00000
     16       8.9999      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6384      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       1.3178      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       7.7825      0.00000
     14       8.7137      0.00000
     15       9.0778      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      -4.7541      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       3.7939     -0.00074
     10       4.1388     -0.00000
     11       6.2536     -0.00000
     12       6.6975     -0.00000
     13       8.1209      0.00000
     14       9.0579      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      -5.6384      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       8.1838      0.00000
     14       8.7496      0.00000
     15       8.9553      0.00000
     16       9.1138      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       0.8700      1.00000
      8       1.6278      1.00000
      9       3.5872     -0.02457
     10       3.7267     -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       9.4736      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     -0.02456
     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      -3.1283      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       1.6277      1.00000
      9       3.5871     -0.02460
     10       3.7267     -0.00311
     11       5.8412     -0.00000
     12       6.2187     -0.00000
     13       7.5029      0.00000
     14       8.1284      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      -3.6569      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       7.3183     -0.00000
     13       7.8399      0.00000
     14       7.9023      0.00000
     15       8.0099      0.00000
     16       9.5778      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8792      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       4.3207     -0.00000
      8       5.4946     -0.00000
      9       5.8710     -0.00000
     10       6.4620     -0.00000
     11       6.7457     -0.00000
     12       7.3182     -0.00000
     13       7.8108      0.00000
     14       7.8916      0.00000
     15       8.0044      0.00000
     16      10.0384      0.00000

 k-point    43 :      -0.1818    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      -3.6569      1.00000
      5      -1.2187      1.00000
      6       1.4382      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       7.3175     -0.00000
     13       7.8708      0.00000
     14       7.8960      0.00000
     15       8.5989      0.00000
     16       9.0715      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       0.4298      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       6.6607      0.00000
     14       7.2735      0.00000
     15       8.9243      0.00000
     16       8.9859      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1363      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       6.0874     -0.00000
     13       6.7897      0.00000
     14       7.4460      0.00000
     15       8.6910      0.00000
     16       8.9177      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1363      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       3.5043     -0.03452
      9       4.4174     -0.00000
     10       4.6396     -0.00000
     11       5.4676     -0.00000
     12       6.0874     -0.00000
     13       6.7116      0.00000
     14       7.2264      0.00000
     15       8.6206      0.00000
     16       8.7984      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       6.6796      0.00000
     14       7.2250      0.00000
     15       8.7452      0.00000
     16       9.0093      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1363      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       6.0874     -0.00000
     13       6.8365      0.00000
     14       7.3366      0.00000
     15       8.5578      0.00000
     16       8.8280      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       4.6396     -0.00000
     11       5.4675     -0.00000
     12       6.0875     -0.00000
     13       6.6877      0.00000
     14       7.3285      0.00000
     15       8.9233      0.00000
     16       8.9290      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      0.77973
     10       4.1251     -0.00000
     11       4.7947     -0.00000
     12       5.6271     -0.00000
     13       5.9415      0.00000
     14       6.7577      0.00000
     15       8.0411      0.00000
     16       8.2885      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       0.2051      1.00000
      7       1.2990      1.00000
      8       2.8139      1.00272
      9       3.2036      0.77921
     10       4.1252     -0.00000
     11       4.7946     -0.00000
     12       5.6281     -0.00000
     13       5.8669      0.00000
     14       6.8541      0.00000
     15       8.0835      0.00000
     16       8.2552      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       1.2990      1.00000
      8       2.8141      1.00273
      9       3.2034      0.77982
     10       4.1251     -0.00000
     11       4.7948     -0.00000
     12       5.6288     -0.00000
     13       5.9027      0.00000
     14       6.8650      0.00000
     15       8.1015      0.00000
     16       8.1229      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       1.2993      1.00000
      8       2.8142      1.00274
      9       3.2034      0.77972
     10       4.1251     -0.00000
     11       4.7947     -0.00000
     12       5.6269     -0.00000
     13       5.9640      0.00000
     14       6.8501      0.00000
     15       8.1036      0.00000
     16       8.1209      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       3.2034      0.77993
     10       4.1251     -0.00000
     11       4.7947     -0.00000
     12       5.6281     -0.00000
     13       5.9939      0.00000
     14       6.6973      0.00000
     15       8.2032      0.00000
     16       8.2921      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       3.2035      0.77945
     10       4.1251     -0.00000
     11       4.7947     -0.00000
     12       5.6262     -0.00000
     13       5.9475      0.00000
     14       6.8165      0.00000
     15       7.9787      0.00000
     16       8.3051      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       2.1454      1.00000
      9       2.8940      1.01102
     10       3.4091      0.04844
     11       4.1903     -0.00000
     12       5.3189     -0.00000
     13       5.4223      0.00000
     14       6.0792      0.00000
     15       7.9149      0.00000
     16       8.1575      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       1.2635      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      0.04862
     11       4.1903     -0.00000
     12       5.3187     -0.00000
     13       5.5194      0.00000
     14       5.9840      0.00000
     15       7.8569      0.00000
     16       8.0996      0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1371      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       2.1454      1.00000
      9       2.8942      1.01107
     10       3.4092      0.04805
     11       4.1901     -0.00000
     12       5.3188     -0.00000
     13       5.5598      0.00000
     14       5.9582      0.00000
     15       7.8842      0.00000
     16       8.0834      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       2.3447      1.00000
     10       2.6006      1.00001
     11       3.9192     -0.00002
     12       5.3374     -0.00000
     13       5.4032      0.00000
     14       5.5703      0.00000
     15       7.3173      0.00000
     16       7.5854      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       5.2937     -0.00000
     13       5.3949      0.00000
     14       5.6668      0.00000
     15       7.3707      0.00000
     16       7.6329      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       3.9195     -0.00002
     12       5.2527     -0.00000
     13       5.4919      0.00000
     14       5.7140      0.00000
     15       7.1739      0.00000
     16       7.6387      0.00000
 Fermi energy:         3.2736978360

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8561      1.00000
      2      -9.9817      1.00000
      3      -8.5950      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      11.9504      0.00000
     13      12.1523      0.00000
     14      16.3103      0.00000
     15      16.3926      0.00000
     16      16.6742      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6083      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       1.9828      1.00000
      8       4.9113     -0.00000
      9       5.5732     -0.00000
     10       8.1176     -0.00000
     11       8.2056     -0.00000
     12      12.1404      0.00000
     13      12.4946      0.00000
     14      12.5685      0.00000
     15      13.5758      0.00000
     16      14.4529      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6083      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       1.9828      1.00000
      8       4.9113     -0.00000
      9       5.5732     -0.00000
     10       8.1176     -0.00000
     11       8.2056     -0.00000
     12      12.1910      0.00000
     13      12.4869      0.00000
     14      12.5336      0.00000
     15      13.5672      0.00000
     16      14.8310      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6083      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       1.9828      1.00000
      8       4.9113     -0.00000
      9       5.5732     -0.00000
     10       8.1175     -0.00000
     11       8.2055     -0.00000
     12      12.1429      0.00000
     13      12.4698      0.00000
     14      12.5906      0.00000
     15      13.6040      0.00000
     16      15.0340      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       8.4148     -0.00000
     11       8.7540     -0.00000
     12       9.3014      0.00000
     13       9.6944      0.00000
     14      10.8120      0.00000
     15      12.3725      0.00000
     16      12.7674      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       5.5342     -0.00000
      9       6.1876     -0.00000
     10       8.4155     -0.00000
     11       8.7535     -0.00000
     12       9.3025      0.00000
     13       9.6930      0.00000
     14      10.8077      0.00000
     15      12.4675      0.00000
     16      12.6047      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       8.4153     -0.00000
     11       8.7536     -0.00000
     12       9.3021      0.00000
     13       9.6982      0.00000
     14      10.7870      0.00000
     15      12.5599      0.00000
     16      12.6060      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      -4.4078      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       7.2099     -0.00000
     12       7.4670     -0.00000
     13       8.7291      0.00000
     14       9.8074      0.00000
     15       9.9000      0.00000
     16      10.8530      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      -4.4078      1.00000
      5      -1.9673      1.00000
      6       0.7200      1.00000
      7       3.7397     -0.00245
      8       5.0388     -0.00000
      9       5.9243     -0.00000
     10       6.7406     -0.00000
     11       7.2117     -0.00000
     12       7.5047     -0.00000
     13       8.7137      0.00000
     14       9.7606      0.00000
     15       9.8778      0.00000
     16      10.8547      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      -4.4078      1.00000
      5      -1.9673      1.00000
      6       0.7200      1.00000
      7       3.7397     -0.00245
      8       5.0387     -0.00000
      9       5.9243     -0.00000
     10       6.7398     -0.00000
     11       7.2112     -0.00000
     12       7.5107     -0.00000
     13       8.6925      0.00000
     14       9.7354      0.00000
     15       9.9084      0.00000
     16      10.8689      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       2.8503      1.00533
      9       3.7534     -0.00181
     10       5.4990     -0.00000
     11       5.7037     -0.00000
     12       7.7226     -0.00000
     13       8.3902      0.00000
     14       8.6342      0.00000
     15      10.1307      0.00000
     16      10.7256      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       7.7226     -0.00000
     13       8.2692      0.00000
     14       8.7053      0.00000
     15       9.9881      0.00000
     16      10.9732      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8847      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       5.7034     -0.00000
     12       7.7227     -0.00000
     13       8.4411      0.00000
     14       8.5156      0.00000
     15      10.3054      0.00000
     16      10.6366      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      -1.9071      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       7.1676     -0.00000
     13       8.0435      0.00000
     14       9.6060      0.00000
     15      10.1784      0.00000
     16      10.2160      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      -1.9071      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       7.1677     -0.00000
     13       7.7584      0.00000
     14       9.9472      0.00000
     15      10.3063      0.00000
     16      10.8301      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      -0.5108      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       7.6608      0.00000
     14       9.9511      0.00000
     15      10.0254      0.00000
     16      10.3199      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      11.0327      0.00000
     13      11.3254      0.00000
     14      11.4534      0.00000
     15      11.7179      0.00000
     16      12.5438      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      11.0315      0.00000
     13      11.3707      0.00000
     14      11.4082      0.00000
     15      11.7835      0.00000
     16      12.3227      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       2.4796      1.00000
      8       5.3354     -0.00000
      9       5.9853     -0.00000
     10       8.4974     -0.00000
     11       8.5607     -0.00000
     12      11.0350      0.00000
     13      11.2146      0.00000
     14      11.6049      0.00000
     15      11.6654      0.00000
     16      12.5482      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      -6.8472      1.00000
      4      -4.9097      1.00000
      5      -2.4716      1.00000
      6       0.2381      1.00000
      7       3.4100      0.04931
      8       6.0204     -0.00000
      9       6.7406     -0.00000
     10       7.3227     -0.00000
     11       7.8752     -0.00000
     12       9.0166      0.00000
     13       9.2553      0.00000
     14       9.5741      0.00000
     15       9.8081      0.00000
     16      10.3941      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1208      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      0.04928
      8       6.0201     -0.00000
      9       6.7402     -0.00000
     10       7.3228     -0.00000
     11       7.8752     -0.00000
     12       9.0158      0.00000
     13       9.2260      0.00000
     14       9.5725      0.00000
     15       9.8583      0.00000
     16      10.7443      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1208      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      0.04933
      8       6.0206     -0.00000
      9       6.7417     -0.00000
     10       7.3231     -0.00000
     11       7.8753     -0.00000
     12       9.0202      0.00000
     13       9.3721      0.00000
     14       9.4500      0.00000
     15       9.8445      0.00000
     16      10.2154      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1208      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      0.04931
      8       6.0209     -0.00000
      9       6.7412     -0.00000
     10       7.3233     -0.00000
     11       7.8753     -0.00000
     12       9.0178      0.00000
     13       9.2045      0.00000
     14       9.6593      0.00000
     15       9.8037      0.00000
     16      10.1631      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1208      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      0.04931
      8       6.0207     -0.00000
      9       6.7409     -0.00000
     10       7.3232     -0.00000
     11       7.8752     -0.00000
     12       9.0183      0.00000
     13       9.2047      0.00000
     14       9.6311      0.00000
     15       9.9048      0.00000
     16      10.0476      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      -6.8472      1.00000
      4      -4.9097      1.00000
      5      -2.4716      1.00000
      6       0.2381      1.00000
      7       3.4100      0.04928
      8       6.0209     -0.00000
      9       6.7415     -0.00000
     10       7.3235     -0.00000
     11       7.8752     -0.00000
     12       9.0196      0.00000
     13       9.2032      0.00000
     14       9.5536      0.00000
     15       9.9542      0.00000
     16      10.1008      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      -5.3470      1.00000
      4      -3.4070      1.00000
      5      -0.9755      1.00000
      6       1.6277      1.00000
      7       3.2172      0.72821
      8       4.1851     -0.00000
      9       5.1024     -0.00000
     10       5.5898     -0.00000
     11       7.2067     -0.00000
     12       7.5279     -0.00000
     13       8.1544      0.00000
     14       8.6217      0.00000
     15       9.0718      0.00000
     16       9.7294      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      -5.3470      1.00000
      4      -3.4070      1.00000
      5      -0.9755      1.00000
      6       1.6277      1.00000
      7       3.2172      0.72813
      8       4.1853     -0.00000
      9       5.1023     -0.00000
     10       5.5898     -0.00000
     11       7.2073     -0.00000
     12       7.5298     -0.00000
     13       8.0727      0.00000
     14       8.6075      0.00000
     15       9.2398      0.00000
     16       9.5791      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      -5.3470      1.00000
      4      -3.4070      1.00000
      5      -0.9755      1.00000
      6       1.6277      1.00000
      7       3.2172      0.72806
      8       4.1853     -0.00000
      9       5.1023     -0.00000
     10       5.5898     -0.00000
     11       7.2072     -0.00000
     12       7.5296     -0.00000
     13       8.0854      0.00000
     14       8.5798      0.00000
     15       9.1869      0.00000
     16       9.5975      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      -5.3470      1.00000
      4      -3.4070      1.00000
      5      -0.9755      1.00000
      6       1.6277      1.00000
      7       3.2172      0.72817
      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       8.1028      0.00000
     14       8.4992      0.00000
     15       9.0627      0.00000
     16      10.5605      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      -5.3470      1.00000
      4      -3.4070      1.00000
      5      -0.9755      1.00000
      6       1.6277      1.00000
      7       3.2172      0.72809
      8       4.1853     -0.00000
      9       5.1024     -0.00000
     10       5.5898     -0.00000
     11       7.2067     -0.00000
     12       7.5281     -0.00000
     13       8.0729      0.00000
     14       8.6246      0.00000
     15       9.0623      0.00000
     16      10.0916      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      -5.3470      1.00000
      4      -3.4070      1.00000
      5      -0.9755      1.00000
      6       1.6277      1.00000
      7       3.2172      0.72810
      8       4.1853     -0.00000
      9       5.1025     -0.00000
     10       5.5898     -0.00000
     11       7.2071     -0.00000
     12       7.5291     -0.00000
     13       8.0892      0.00000
     14       8.6040      0.00000
     15       9.0283      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       2.3942      1.00000
      9       3.7939     -0.00074
     10       4.1388     -0.00000
     11       6.2536     -0.00000
     12       6.6978     -0.00000
     13       8.0836      0.00000
     14       8.8715      0.00000
     15       9.1402      0.00000
     16       9.3166      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       6.2536     -0.00000
     12       6.6974     -0.00000
     13       7.7979      0.00000
     14       8.5732      0.00000
     15       9.0833      0.00000
     16       9.5251      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6384      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       3.7939     -0.00074
     10       4.1388     -0.00000
     11       6.2536     -0.00000
     12       6.6971     -0.00000
     13       7.8635      0.00000
     14       8.6892      0.00000
     15       9.2179      0.00000
     16       9.4654      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       2.3942      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       9.0771      0.00000
     16       9.3950      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6384      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       3.7939     -0.00074
     10       4.1388     -0.00000
     11       6.2536     -0.00000
     12       6.6977     -0.00000
     13       8.0024      0.00000
     14       8.4744      0.00000
     15       9.2805      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       6.6978     -0.00000
     13       7.7879      0.00000
     14       8.6687      0.00000
     15       9.0915      0.00000
     16       9.2951      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1607      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     -0.02460
     10       3.7267     -0.00311
     11       5.8413     -0.00000
     12       6.2188     -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     -0.02458
     10       3.7267     -0.00311
     11       5.8413     -0.00000
     12       6.2188     -0.00000
     13       7.4422      0.00000
     14       8.2194      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      -3.1283      1.00000
      3      -2.2849      1.00000
      4      -2.2539      1.00000
      5      -1.1131      1.00000
      6      -0.7069      1.00000
      7       0.8697      1.00000
      8       1.6278      1.00000
      9       3.5872     -0.02456
     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       9.0576      0.00000
     16       9.1342      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      -5.5972      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       6.7457     -0.00000
     12       7.3176     -0.00000
     13       7.8445      0.00000
     14       7.9164      0.00000
     15       8.0047      0.00000
     16      10.0288      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8792      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       7.3177     -0.00000
     13       7.8520      0.00000
     14       7.9172      0.00000
     15       7.9654      0.00000
     16      10.1483      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8792      1.00000
      2      -6.9989      1.00000
      3      -5.5972      1.00000
      4      -3.6569      1.00000
      5      -1.2187      1.00000
      6       1.4381      1.00000
      7       4.3206     -0.00000
      8       5.4945     -0.00000
      9       5.8709     -0.00000
     10       6.4620     -0.00000
     11       6.7456     -0.00000
     12       7.3171     -0.00000
     13       7.8352      0.00000
     14       7.8918      0.00000
     15       8.0024      0.00000
     16       9.8481      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      -3.8470      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       4.6395     -0.00000
     11       5.4674     -0.00000
     12       6.0873     -0.00000
     13       6.7537      0.00000
     14       7.3766      0.00000
     15       8.3613      0.00000
     16       9.0200      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1363      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       6.7280      0.00000
     14       7.3514      0.00000
     15       8.7881      0.00000
     16       8.9262      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1363      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       6.0873     -0.00000
     13       6.6848      0.00000
     14       7.1988      0.00000
     15       8.8486      0.00000
     16       9.0782      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      -3.8470      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       6.7619      0.00000
     14       7.1918      0.00000
     15       8.7189      0.00000
     16       8.8654      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1363      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       4.6395     -0.00000
     11       5.4676     -0.00000
     12       6.0875     -0.00000
     13       6.7846      0.00000
     14       7.1705      0.00000
     15       8.7429      0.00000
     16       8.9569      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      -3.8470      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       4.4174     -0.00000
     10       4.6395     -0.00000
     11       5.4674     -0.00000
     12       6.0873     -0.00000
     13       6.6789      0.00000
     14       7.2083      0.00000
     15       9.0180      0.00000
     16       9.0892      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      -1.6243      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      1.00271
      9       3.2035      0.77952
     10       4.1251     -0.00000
     11       4.7946     -0.00000
     12       5.6292     -0.00000
     13       5.9997      0.00000
     14       6.8383      0.00000
     15       8.0373      0.00000
     16       8.1375      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      0.77968
     10       4.1251     -0.00000
     11       4.7947     -0.00000
     12       5.6299     -0.00000
     13       5.9759      0.00000
     14       6.7703      0.00000
     15       7.9692      0.00000
     16       8.3070      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      -1.6243      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      0.77948
     10       4.1252     -0.00000
     11       4.7946     -0.00000
     12       5.6283     -0.00000
     13       5.8871      0.00000
     14       6.7793      0.00000
     15       8.0170      0.00000
     16       8.2746      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      -1.6243      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      1.00271
      9       3.2035      0.77943
     10       4.1251     -0.00000
     11       4.7946     -0.00000
     12       5.6289     -0.00000
     13       6.0235      0.00000
     14       6.8716      0.00000
     15       7.8417      0.00000
     16       8.2880      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      0.77952
     10       4.1252     -0.00000
     11       4.7946     -0.00000
     12       5.6277     -0.00000
     13       5.9400      0.00000
     14       6.8258      0.00000
     15       8.1006      0.00000
     16       8.1128      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      -1.6243      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      0.78002
     10       4.1251     -0.00000
     11       4.7946     -0.00000
     12       5.6282     -0.00000
     13       5.9442      0.00000
     14       6.7757      0.00000
     15       8.0868      0.00000
     16       8.2790      0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1371      1.00000
      2      -3.2575      1.00000
      3      -1.8607      1.00000
      4      -0.0180      1.00000
      5       1.2635      1.00000
      6       1.2662      1.00000
      7       1.7125      1.00000
      8       2.1454      1.00000
      9       2.8938      1.01099
     10       3.4090      0.04875
     11       4.1903     -0.00000
     12       5.3184     -0.00000
     13       5.4215      0.00000
     14       6.0344      0.00000
     15       7.8872      0.00000
     16       8.2277      0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1371      1.00000
      2      -3.2574      1.00000
      3      -1.8607      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      1.01098
     10       3.4092      0.04829
     11       4.1904     -0.00000
     12       5.3185     -0.00000
     13       5.5957      0.00000
     14       5.9913      0.00000
     15       7.8349      0.00000
     16       7.8769      0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1371      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      0.04866
     11       4.1903     -0.00000
     12       5.3177     -0.00000
     13       5.4179      0.00000
     14       6.0855      0.00000
     15       7.9502      0.00000
     16       8.0416      0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6603      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       5.3995     -0.00000
     13       5.4277      0.00000
     14       5.5415      0.00000
     15       7.3088      0.00000
     16       7.6383      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       5.3196     -0.00000
     13       5.3882      0.00000
     14       5.6390      0.00000
     15       7.3503      0.00000
     16       7.5678      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       0.7193      1.00000
      7       1.0540      1.00000
      8       1.7514      1.00000
      9       2.3443      1.00000
     10       2.6004      1.00001
     11       3.9193     -0.00002
     12       5.3375     -0.00000
     13       5.5330      0.00000
     14       5.5633      0.00000
     15       7.3423      0.00000
     16       7.4525      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
116.188 -62.056   0.000  -0.048   0.000  -0.000  -0.028  -0.000
-62.056  33.144  -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  -0.004  -0.001  -0.001   0.001   0.000   0.000  -0.000
 -0.004   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      0.0010: real time      0.0010
    FORHF :  cpu time    192.3035: real time    193.0296
    FORNL :  cpu time      0.0791: real time      0.0794
    FORCOR:  cpu time      1.1833: real time      1.1860
    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
 -----------------------------------------------------------------------------------------------
   0.101E-02 0.156E-03 0.183E+03   0.505E-13 0.258E-13 -.182E+03   -.109E-02 -.167E-03 -.125E+01
   0.403E-04 -.206E-03 0.912E+02   -.421E-14 0.426E-14 -.913E+02   0.761E-05 0.261E-03 0.342E+00
   -.290E-03 0.665E-03 0.783E-03   -.131E-12 -.813E-13 0.585E-11   0.241E-03 -.697E-03 -.830E-03
   0.556E-03 -.308E-03 -.912E+02   0.138E-12 0.792E-13 0.913E+02   -.683E-03 0.442E-03 -.341E+00
   -.375E-03 0.602E-03 -.183E+03   -.486E-13 -.245E-13 0.182E+03   0.395E-03 -.666E-03 0.125E+01
 -----------------------------------------------------------------------------------------------
   0.992E-03 0.950E-03 -.147E-02   0.439E-14 0.346E-14 0.284E-13   -.113E-02 -.827E-03 0.136E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000027     -0.000027     -0.100782
      0.00000      0.00000      2.33311         0.000083      0.000033      0.187599
      1.42873      0.82488      4.66621        -0.000020     -0.000041      0.000048
      2.85746      1.64976      6.99932        -0.000084      0.000107     -0.187466
      0.00000      0.00000      9.33242         0.000048     -0.000072      0.100601
 -----------------------------------------------------------------------------------
    total drift:                               -0.000176      0.000100     -0.000080


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88286978 eV

  energy  without entropy=      -13.87931852  energy(sigma->0) =      -13.88168603
 


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


    POTLOK:  cpu time      1.1919: real time      1.1946


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




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


    WAVPRE:  cpu time      0.7680: real time      0.8691
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0565: real time      0.0567
    POTLOK:  cpu time      1.1930: real time      1.1960
    EDDIAG:  cpu time    256.2211: real time    257.2401
    CHARGE:  cpu time      0.1161: real time      0.1165
 writing wavefunctions
     LOOP+:  cpu time   7972.9957: real time   8004.2165


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


    POTLOK:  cpu time      0.4185: real time      0.4198
    SETDIJ:  cpu time      0.7704: real time      0.7718
    TRIAL :  cpu time    256.1653: real time    257.1559
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1148: real time      0.1152
    --------------------------------------------
      LOOP:  cpu time    257.4734: real time    258.4774

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5845090E-03  (-0.1942103E-02)
 number of electron      15.0000000 magnetization      -0.0000516
 augmentation part       -0.0010593 magnetization       0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.56401000
  -Hartree energ DENC   =      -705.54825112
  -exchange      EXHF   =        33.33390250
  -V(xc)+E(xc)   XCENC  =       -83.53053245
  PAW double counting   =    101609.27304765  -101508.31976773
  entropy T*S    EENTRO =        -0.00287720
  eigenvalues    EBANDS =       -34.23326199
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88227612 eV

  energy without entropy =      -13.87939892  energy(sigma->0) =      -13.88131705
  exchange ACFDT corr.  =        -0.00431479  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4231: real time      0.4245
    SETDIJ:  cpu time      0.7681: real time      0.7696
    TRIAL :  cpu time    255.8176: real time    256.8198
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1156: real time      0.1160
    --------------------------------------------
      LOOP:  cpu time    257.1272: real time    258.1326

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9287316E-03  (-0.1575637E-02)
 number of electron      15.0000000 magnetization      -0.0000511
 augmentation part       -0.0010578 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.56401000
  -Hartree energ DENC   =      -705.13462870
  -exchange      EXHF   =        33.33158270
  -V(xc)+E(xc)   XCENC  =       -83.53139029
  PAW double counting   =    101602.51035152  -101501.55696426
  entropy T*S    EENTRO =        -0.00288198
  eigenvalues    EBANDS =       -34.64467287
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88320485 eV

  energy without entropy =      -13.88032287  energy(sigma->0) =      -13.88224419
  exchange ACFDT corr.  =        -0.00435113  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4226: real time      0.4240
    SETDIJ:  cpu time      0.7670: real time      0.7684
    TRIAL :  cpu time    255.4702: real time    256.4688
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1148: real time      0.1152
    --------------------------------------------
      LOOP:  cpu time    256.7773: real time    257.7792

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9015251E-03  (-0.4426120E-03)
 number of electron      15.0000000 magnetization      -0.0000497
 augmentation part       -0.0010628 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.56401000
  -Hartree energ DENC   =      -704.90855265
  -exchange      EXHF   =        33.32986872
  -V(xc)+E(xc)   XCENC  =       -83.53205957
  PAW double counting   =    101597.84677837  -101496.89336070
  entropy T*S    EENTRO =        -0.00283124
  eigenvalues    EBANDS =       -34.86929281
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88410638 eV

  energy without entropy =      -13.88127514  energy(sigma->0) =      -13.88316263
  exchange ACFDT corr.  =        -0.00435514  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4229: real time      0.4243
    SETDIJ:  cpu time      0.7678: real time      0.7691
    TRIAL :  cpu time    255.9988: real time    256.9974
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1155: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time    257.3074: real time    258.3091

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3012756E-03  (-0.2814272E-03)
 number of electron      15.0000000 magnetization      -0.0000479
 augmentation part       -0.0010701 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.56401000
  -Hartree energ DENC   =      -704.95002249
  -exchange      EXHF   =        33.32965602
  -V(xc)+E(xc)   XCENC  =       -83.53221025
  PAW double counting   =    101595.78977817  -101494.83644736
  entropy T*S    EENTRO =        -0.00278967
  eigenvalues    EBANDS =       -34.82772475
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88440765 eV

  energy without entropy =      -13.88161798  energy(sigma->0) =      -13.88347776
  exchange ACFDT corr.  =        -0.00432920  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4226: real time      0.4239
    SETDIJ:  cpu time      0.7681: real time      0.7694
    TRIAL :  cpu time    256.2104: real time    257.2103
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1155: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time    257.5190: real time    258.5221

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1252968E-03  (-0.2115368E-03)
 number of electron      15.0000000 magnetization      -0.0000461
 augmentation part       -0.0010755 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.56401000
  -Hartree energ DENC   =      -705.02982062
  -exchange      EXHF   =        33.33018570
  -V(xc)+E(xc)   XCENC  =       -83.53208967
  PAW double counting   =    101595.90256163  -101494.94930652
  entropy T*S    EENTRO =        -0.00277588
  eigenvalues    EBANDS =       -34.74866805
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88453295 eV

  energy without entropy =      -13.88175707  energy(sigma->0) =      -13.88360766
  exchange ACFDT corr.  =        -0.00430385  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4226: real time      0.4241
    SETDIJ:  cpu time      0.7675: real time      0.7688
    TRIAL :  cpu time    255.9777: real time    256.9823
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1155: real time      0.1159
    --------------------------------------------
      LOOP:  cpu time    257.2860: real time    258.2938

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1237229E-03  (-0.7047926E-04)
 number of electron      15.0000000 magnetization      -0.0000442
 augmentation part       -0.0010780 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.56401000
  -Hartree energ DENC   =      -705.04190512
  -exchange      EXHF   =        33.33075123
  -V(xc)+E(xc)   XCENC  =       -83.53192717
  PAW double counting   =    101598.55451024  -101497.60132467
  entropy T*S    EENTRO =        -0.00277161
  eigenvalues    EBANDS =       -34.73737955
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88465667 eV

  energy without entropy =      -13.88188507  energy(sigma->0) =      -13.88373280
  exchange ACFDT corr.  =        -0.00428991  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4229: real time      0.4243
    SETDIJ:  cpu time      0.7675: real time      0.7689
    TRIAL :  cpu time    255.3067: real time    256.3024
    CORREC:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      0.1143: real time      0.1147
    --------------------------------------------
      LOOP:  cpu time    256.6141: real time    257.6129

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5109014E-04  (-0.4749833E-04)
 number of electron      15.0000000 magnetization      -0.0000422
 augmentation part       -0.0010780 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.56401000
  -Hartree energ DENC   =      -705.03770315
  -exchange      EXHF   =        33.33118700
  -V(xc)+E(xc)   XCENC  =       -83.53178468
  PAW double counting   =    101602.71302590  -101501.75986886
  entropy T*S    EENTRO =        -0.00275904
  eigenvalues    EBANDS =       -34.74218661
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88470776 eV

  energy without entropy =      -13.88194872  energy(sigma->0) =      -13.88378808
  exchange ACFDT corr.  =        -0.00428162  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4223: real time      0.4237
    SETDIJ:  cpu time      0.7674: real time      0.7691
    TRIAL :  cpu time    255.9690: real time    256.9543
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1142: real time      0.1146
    --------------------------------------------
      LOOP:  cpu time    257.2755: real time    258.2643

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2452282E-04  (-0.3351794E-04)
 number of electron      15.0000000 magnetization      -0.0000402
 augmentation part       -0.0010760 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.56401000
  -Hartree energ DENC   =      -705.06350916
  -exchange      EXHF   =        33.33151030
  -V(xc)+E(xc)   XCENC  =       -83.53167160
  PAW double counting   =    101607.93851539  -101506.98534560
  entropy T*S    EENTRO =        -0.00274297
  eigenvalues    EBANDS =       -34.71686682
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88473229 eV

  energy without entropy =      -13.88198932  energy(sigma->0) =      -13.88381796
  exchange ACFDT corr.  =        -0.00427165  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4223: real time      0.4237
    SETDIJ:  cpu time      0.7701: real time      0.7715
    TRIAL :  cpu time    256.3362: real time    257.3529
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1137: real time      0.1141
    --------------------------------------------
      LOOP:  cpu time    257.6449: real time    258.6648

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2076706E-04  (-0.1322831E-04)
 number of electron      15.0000000 magnetization      -0.0000382
 augmentation part       -0.0010728 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.56401000
  -Hartree energ DENC   =      -705.09255303
  -exchange      EXHF   =        33.33164727
  -V(xc)+E(xc)   XCENC  =       -83.53162136
  PAW double counting   =    101613.78380332  -101512.83063867
  entropy T*S    EENTRO =        -0.00273474
  eigenvalues    EBANDS =       -34.68804185
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88475305 eV

  energy without entropy =      -13.88201831  energy(sigma->0) =      -13.88384147
  exchange ACFDT corr.  =        -0.00426183  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4231: real time      0.4245
    SETDIJ:  cpu time      0.7683: real time      0.7696
    TRIAL :  cpu time    255.7011: real time    256.6910
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1132: real time      0.1136
    --------------------------------------------
      LOOP:  cpu time    257.0083: real time    258.0014

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1057829E-04  (-0.9726923E-05)
 number of electron      15.0000000 magnetization      -0.0000362
 augmentation part       -0.0010693 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.56401000
  -Hartree energ DENC   =      -705.09050953
  -exchange      EXHF   =        33.33157981
  -V(xc)+E(xc)   XCENC  =       -83.53164297
  PAW double counting   =    101619.40431713  -101518.45112546
  entropy T*S    EENTRO =        -0.00273212
  eigenvalues    EBANDS =       -34.69004212
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88476363 eV

  energy without entropy =      -13.88203151  energy(sigma->0) =      -13.88385293
  exchange ACFDT corr.  =        -0.00425666  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4229: real time      0.4243
    SETDIJ:  cpu time      0.7705: real time      0.7718
    TRIAL :  cpu time    255.9226: real time    256.9119
    CORREC:  cpu time      0.0024: real time      0.0024
    EDDIAG:  cpu time    255.1425: real time    256.1244
    CHARGE:  cpu time      0.1119: real time      0.1123
    --------------------------------------------
      LOOP:  cpu time    512.3731: real time    514.3476

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5946913E-05  (-0.5909065E-05)
 number of electron      15.0000000 magnetization      -0.0000342
 augmentation part       -0.0010665 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.56401000
  -Hartree energ DENC   =      -705.06961805
  -exchange      EXHF   =        33.33138207
  -V(xc)+E(xc)   XCENC  =       -83.53169036
  PAW double counting   =    101624.88500261  -101523.93178546
  entropy T*S    EENTRO =        -0.00272764
  eigenvalues    EBANDS =       -34.71078513
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88476958 eV

  energy without entropy =      -13.88204194  energy(sigma->0) =      -13.88386036
  exchange ACFDT corr.  =        -0.00425438  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0402


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8080       2 -69.7144       3 -69.7779       4 -69.7073       5 -69.8060
 
 
 
 E-fermi :   3.2731     XC(G=0):  -5.1112     alpha+bet : -8.9779

 Fermi energy:         3.2731396387

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8574      1.00000
      2      -9.9668      1.00000
      3      -8.5862      1.00000
      4      -6.6763      1.00000
      5      -4.2578      1.00000
      6      -1.5047      1.00000
      7       1.7333      1.00000
      8       4.6862     -0.00000
      9       5.3625     -0.00000
     10       7.9150     -0.00000
     11       8.0064     -0.00000
     12      11.8920      0.00000
     13      12.2048      0.00000
     14      16.1122      0.00000
     15      16.3800      0.00000
     16      16.8048      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6096      1.00000
      2      -9.7186      1.00000
      3      -8.3367      1.00000
      4      -6.4247      1.00000
      5      -4.0009      1.00000
      6      -1.2536      1.00000
      7       1.9878      1.00000
      8       4.9039     -0.00000
      9       5.5702     -0.00000
     10       8.1144     -0.00000
     11       8.2022     -0.00000
     12      12.0297      0.00000
     13      12.3102      0.00000
     14      12.8455      0.00000
     15      13.5860      0.00000
     16      14.2262      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6096      1.00000
      2      -9.7186      1.00000
      3      -8.3367      1.00000
      4      -6.4247      1.00000
      5      -4.0009      1.00000
      6      -1.2536      1.00000
      7       1.9878      1.00000
      8       4.9039     -0.00000
      9       5.5702     -0.00000
     10       8.1144     -0.00000
     11       8.2022     -0.00000
     12      12.0292      0.00000
     13      12.3099      0.00000
     14      12.8450      0.00000
     15      13.6075      0.00000
     16      14.4003      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6096      1.00000
      2      -9.7186      1.00000
      3      -8.3367      1.00000
      4      -6.4247      1.00000
      5      -4.0009      1.00000
      6      -1.2536      1.00000
      7       1.9878      1.00000
      8       4.9039     -0.00000
      9       5.5702     -0.00000
     10       8.1144     -0.00000
     11       8.2022     -0.00000
     12      12.0294      0.00000
     13      12.3095      0.00000
     14      12.8450      0.00000
     15      13.5897      0.00000
     16      14.5218      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8661      1.00000
      2      -8.9735      1.00000
      3      -7.5878      1.00000
      4      -5.6706      1.00000
      5      -3.2334      1.00000
      6      -0.5040      1.00000
      7       2.7249      1.00036
      8       5.5273     -0.00000
      9       6.1842     -0.00000
     10       8.4029     -0.00000
     11       8.7500      0.00000
     12       9.2849      0.00000
     13       9.7215      0.00000
     14      10.7930      0.00000
     15      12.4509      0.00000
     16      12.6820      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8661      1.00000
      2      -8.9735      1.00000
      3      -7.5878      1.00000
      4      -5.6706      1.00000
      5      -3.2334      1.00000
      6      -0.5040      1.00000
      7       2.7249      1.00036
      8       5.5273     -0.00000
      9       6.1842     -0.00000
     10       8.4028     -0.00000
     11       8.7499      0.00000
     12       9.2847      0.00000
     13       9.7205      0.00000
     14      10.7928      0.00000
     15      12.6187      0.00000
     16      12.9286      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8661      1.00000
      2      -8.9735      1.00000
      3      -7.5878      1.00000
      4      -5.6706      1.00000
      5      -3.2334      1.00000
      6      -0.5040      1.00000
      7       2.7249      1.00036
      8       5.5273     -0.00000
      9       6.1842     -0.00000
     10       8.4028     -0.00000
     11       8.7499      0.00000
     12       9.2847      0.00000
     13       9.7202      0.00000
     14      10.7929      0.00000
     15      12.4221      0.00000
     16      12.6388      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6260      1.00000
      2      -7.7305      1.00000
      3      -6.3384      1.00000
      4      -4.4154      1.00000
      5      -1.9668      1.00000
      6       0.7195      1.00000
      7       3.7425     -0.00226
      8       5.0389     -0.00000
      9       5.9391     -0.00000
     10       6.7308     -0.00000
     11       7.1807     -0.00000
     12       7.3267     -0.00000
     13       8.8380      0.00000
     14       9.7276      0.00000
     15       9.9710      0.00000
     16      11.4559      0.00000

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

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6260      1.00000
      2      -7.7305      1.00000
      3      -6.3384      1.00000
      4      -4.4154      1.00000
      5      -1.9668      1.00000
      6       0.7195      1.00000
      7       3.7425     -0.00226
      8       5.0389     -0.00000
      9       5.9391     -0.00000
     10       6.7308     -0.00000
     11       7.1807     -0.00000
     12       7.3267     -0.00000
     13       8.8379      0.00000
     14       9.7238      0.00000
     15       9.9688      0.00000
     16      10.8725      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8863      1.00000
      2      -5.9864      1.00000
      3      -4.5877      1.00000
      4      -2.6692      1.00000
      5      -0.2837      1.00000
      6       1.2252      1.00000
      7       2.0897      1.00000
      8       2.8562      1.00601
      9       3.7620     -0.00150
     10       5.4941     -0.00000
     11       5.7034     -0.00000
     12       7.7220     -0.00000
     13       8.2120     -0.00000
     14       8.6880     -0.00000
     15      10.0015      0.00000
     16      11.2305      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8863      1.00000
      2      -5.9864      1.00000
      3      -4.5877      1.00000
      4      -2.6692      1.00000
      5      -0.2837      1.00000
      6       1.2252      1.00000
      7       2.0897      1.00000
      8       2.8562      1.00601
      9       3.7620     -0.00150
     10       5.4941     -0.00000
     11       5.7034     -0.00000
     12       7.7220     -0.00000
     13       8.2139     -0.00000
     14       8.6881     -0.00000
     15      10.3189      0.00000
     16      11.0540      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8863      1.00000
      2      -5.9864      1.00000
      3      -4.5877      1.00000
      4      -2.6692      1.00000
      5      -0.2837      1.00000
      6       1.2252      1.00000
      7       2.0897      1.00000
      8       2.8562      1.00600
      9       3.7620     -0.00150
     10       5.4941     -0.00000
     11       5.7034     -0.00000
     12       7.7220     -0.00000
     13       8.2114     -0.00000
     14       8.6881     -0.00000
     15       9.9707      0.00000
     16      10.9499      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6430      1.00000
      2      -3.7413      1.00000
      3      -2.3566      1.00000
      4      -1.9092      1.00000
      5      -1.0911      1.00000
      6      -0.5126      1.00000
      7       0.5779      1.00000
      8       2.1908      1.00000
      9       2.6105      1.00001
     10       4.6541     -0.00000
     11       4.8827     -0.00000
     12       7.1664     -0.00000
     13       7.6206     -0.00000
     14       9.7975      0.00000
     15      10.0195      0.00000
     16      10.5122      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6430      1.00000
      2      -3.7413      1.00000
      3      -2.3566      1.00000
      4      -1.9092      1.00000
      5      -1.0911      1.00000
      6      -0.5125      1.00000
      7       0.5779      1.00000
      8       2.1907      1.00000
      9       2.6105      1.00001
     10       4.6541     -0.00000
     11       4.8828     -0.00000
     12       7.1664     -0.00000
     13       7.6206     -0.00000
     14       9.7842      0.00000
     15      10.0214      0.00000
     16      10.5159      0.00000

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

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1140      1.00000
      2      -9.2219      1.00000
      3      -7.8375      1.00000
      4      -5.9220      1.00000
      5      -3.4888      1.00000
      6      -0.7530      1.00000
      7       2.4844      1.00000
      8       5.3283     -0.00000
      9       5.9822     -0.00000
     10       8.4940     -0.00000
     11       8.5567     -0.00000
     12      11.0379      0.00000
     13      11.0545      0.00000
     14      11.6027      0.00000
     15      11.7646      0.00000
     16      12.6523      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1140      1.00000
      2      -9.2219      1.00000
      3      -7.8375      1.00000
      4      -5.9220      1.00000
      5      -3.4888      1.00000
      6      -0.7530      1.00000
      7       2.4844      1.00000
      8       5.3283     -0.00000
      9       5.9822     -0.00000
     10       8.4940     -0.00000
     11       8.5567     -0.00000
     12      11.0254      0.00000
     13      11.0557      0.00000
     14      11.5404      0.00000
     15      11.7813      0.00000
     16      12.6070      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1140      1.00000
      2      -9.2219      1.00000
      3      -7.8375      1.00000
      4      -5.9220      1.00000
      5      -3.4888      1.00000
      6      -0.7530      1.00000
      7       2.4844      1.00000
      8       5.3283     -0.00000
      9       5.9822     -0.00000
     10       8.4940     -0.00000
     11       8.5567     -0.00000
     12      11.0250      0.00000
     13      11.0538      0.00000
     14      11.5443      0.00000
     15      11.7274      0.00000
     16      12.6258      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1222      1.00000
      2      -8.2280      1.00000
      3      -6.8384      1.00000
      4      -4.9173      1.00000
      5      -2.4710      1.00000
      6       0.2376      1.00000
      7       3.4141      0.03955
      8       6.0147     -0.00000
      9       6.7343     -0.00000
     10       7.3183     -0.00000
     11       7.8897     -0.00000
     12       8.9794      0.00000
     13       9.1558      0.00000
     14       9.5951      0.00000
     15       9.8412      0.00000
     16      10.2585      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1222      1.00000
      2      -8.2280      1.00000
      3      -6.8384      1.00000
      4      -4.9173      1.00000
      5      -2.4710      1.00000
      6       0.2376      1.00000
      7       3.4141      0.03956
      8       6.0147     -0.00000
      9       6.7343     -0.00000
     10       7.3183     -0.00000
     11       7.8897     -0.00000
     12       8.9782      0.00000
     13       9.1547      0.00000
     14       9.6000      0.00000
     15       9.8195      0.00000
     16      10.2605      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1222      1.00000
      2      -8.2280      1.00000
      3      -6.8384      1.00000
      4      -4.9173      1.00000
      5      -2.4710      1.00000
      6       0.2376      1.00000
      7       3.4141      0.03955
      8       6.0147     -0.00000
      9       6.7343     -0.00000
     10       7.3183     -0.00000
     11       7.8897     -0.00000
     12       8.9787      0.00000
     13       9.1555      0.00000
     14       9.5961      0.00000
     15       9.8399      0.00000
     16      10.3150      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1222      1.00000
      2      -8.2280      1.00000
      3      -6.8384      1.00000
      4      -4.9173      1.00000
      5      -2.4710      1.00000
      6       0.2376      1.00000
      7       3.4141      0.03955
      8       6.0147     -0.00000
      9       6.7343     -0.00000
     10       7.3183     -0.00000
     11       7.8897     -0.00000
     12       8.9780      0.00000
     13       9.1544      0.00000
     14       9.5965      0.00000
     15       9.8243      0.00000
     16      10.2555      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1222      1.00000
      2      -8.2280      1.00000
      3      -6.8384      1.00000
      4      -4.9173      1.00000
      5      -2.4710      1.00000
      6       0.2376      1.00000
      7       3.4141      0.03955
      8       6.0147     -0.00000
      9       6.7343     -0.00000
     10       7.3183     -0.00000
     11       7.8897     -0.00000
     12       8.9806      0.00000
     13       9.1564      0.00000
     14       9.5986      0.00000
     15       9.8199      0.00000
     16      10.3290      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1222      1.00000
      2      -8.2280      1.00000
      3      -6.8384      1.00000
      4      -4.9173      1.00000
      5      -2.4710      1.00000
      6       0.2376      1.00000
      7       3.4141      0.03955
      8       6.0147     -0.00000
      9       6.7343     -0.00000
     10       7.3183     -0.00000
     11       7.8897     -0.00000
     12       8.9783      0.00000
     13       9.1546      0.00000
     14       9.5957      0.00000
     15       9.8235      0.00000
     16      10.2602      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6323      1.00000
      2      -6.7345      1.00000
      3      -5.3380      1.00000
      4      -3.4147      1.00000
      5      -0.9750      1.00000
      6       1.6273      1.00000
      7       3.2152      0.73482
      8       4.1986     -0.00000
      9       5.1087     -0.00000
     10       5.5972     -0.00000
     11       7.1969     -0.00000
     12       7.5159     -0.00000
     13       8.0555     -0.00000
     14       8.5399     -0.00000
     15       9.0190      0.00000
     16       9.6537      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6323      1.00000
      2      -6.7345      1.00000
      3      -5.3380      1.00000
      4      -3.4147      1.00000
      5      -0.9750      1.00000
      6       1.6273      1.00000
      7       3.2151      0.73488
      8       4.1986     -0.00000
      9       5.1087     -0.00000
     10       5.5972     -0.00000
     11       7.1969     -0.00000
     12       7.5159     -0.00000
     13       8.0522     -0.00000
     14       8.5286     -0.00000
     15       9.0207      0.00000
     16       9.6425      0.00000

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

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6323      1.00000
      2      -6.7345      1.00000
      3      -5.3380      1.00000
      4      -3.4147      1.00000
      5      -0.9750      1.00000
      6       1.6273      1.00000
      7       3.2152      0.73482
      8       4.1986     -0.00000
      9       5.1087     -0.00000
     10       5.5972     -0.00000
     11       7.1969     -0.00000
     12       7.5159     -0.00000
     13       8.0525     -0.00000
     14       8.5326     -0.00000
     15       9.0419      0.00000
     16       9.6462      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6323      1.00000
      2      -6.7345      1.00000
      3      -5.3380      1.00000
      4      -3.4147      1.00000
      5      -0.9750      1.00000
      6       1.6273      1.00000
      7       3.2151      0.73492
      8       4.1986     -0.00000
      9       5.1087     -0.00000
     10       5.5972     -0.00000
     11       7.1969     -0.00000
     12       7.5159     -0.00000
     13       8.0500     -0.00000
     14       8.5319     -0.00000
     15       9.0159      0.00000
     16       9.9338      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6323      1.00000
      2      -6.7345      1.00000
      3      -5.3380      1.00000
      4      -3.4147      1.00000
      5      -0.9750      1.00000
      6       1.6273      1.00000
      7       3.2151      0.73488
      8       4.1986     -0.00000
      9       5.1087     -0.00000
     10       5.5972     -0.00000
     11       7.1969     -0.00000
     12       7.5159     -0.00000
     13       8.0487     -0.00000
     14       8.5296     -0.00000
     15       9.0344      0.00000
     16      10.0742      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6401      1.00000
      2      -4.7386      1.00000
      3      -3.3403      1.00000
      4      -1.4541      1.00000
      5      -0.2141      1.00000
      6       0.4472      1.00000
      7       1.3228      1.00000
      8       2.4022      1.00000
      9       3.7937     -0.00073
     10       4.1312     -0.00000
     11       6.2529     -0.00000
     12       6.6997     -0.00000
     13       7.7278     -0.00000
     14       8.5446     -0.00000
     15       9.1467      0.00000
     16       9.7144      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6401      1.00000
      2      -4.7386      1.00000
      3      -3.3403      1.00000
      4      -1.4541      1.00000
      5      -0.2141      1.00000
      6       0.4473      1.00000
      7       1.3228      1.00000
      8       2.4022      1.00000
      9       3.7937     -0.00073
     10       4.1312     -0.00000
     11       6.2529     -0.00000
     12       6.6997     -0.00000
     13       7.7291     -0.00000
     14       8.4944     -0.00000
     15       9.2899      0.00000
     16       9.7356      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6401      1.00000
      2      -4.7386      1.00000
      3      -3.3403      1.00000
      4      -1.4541      1.00000
      5      -0.2141      1.00000
      6       0.4473      1.00000
      7       1.3228      1.00000
      8       2.4022      1.00000
      9       3.7937     -0.00073
     10       4.1312     -0.00000
     11       6.2529     -0.00000
     12       6.6997     -0.00000
     13       7.7634     -0.00000
     14       8.4558     -0.00000
     15       8.9222      0.00000
     16       9.5467      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6401      1.00000
      2      -4.7386      1.00000
      3      -3.3403      1.00000
      4      -1.4541      1.00000
      5      -0.2141      1.00000
      6       0.4472      1.00000
      7       1.3228      1.00000
      8       2.4022      1.00000
      9       3.7937     -0.00073
     10       4.1312     -0.00000
     11       6.2529     -0.00000
     12       6.6997     -0.00000
     13       7.7375     -0.00000
     14       8.5567     -0.00000
     15       8.9166      0.00000
     16       9.6659      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6401      1.00000
      2      -4.7386      1.00000
      3      -3.3403      1.00000
      4      -1.4541      1.00000
      5      -0.2141      1.00000
      6       0.4473      1.00000
      7       1.3228      1.00000
      8       2.4022      1.00000
      9       3.7937     -0.00073
     10       4.1312     -0.00000
     11       6.2529     -0.00000
     12       6.6997     -0.00000
     13       7.7279     -0.00000
     14       8.6772      0.00000
     15       9.4071      0.00000
     16       9.6853      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6401      1.00000
      2      -4.7386      1.00000
      3      -3.3403      1.00000
      4      -1.4541      1.00000
      5      -0.2141      1.00000
      6       0.4473      1.00000
      7       1.3228      1.00000
      8       2.4022      1.00000
      9       3.7937     -0.00073
     10       4.1312     -0.00000
     11       6.2529     -0.00000
     12       6.6997     -0.00000
     13       7.7425     -0.00000
     14       8.4570     -0.00000
     15       8.9940      0.00000
     16       9.5253      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1619      1.00000
      2      -3.1310      1.00000
      3      -2.2667      1.00000
      4      -2.2412      1.00000
      5      -1.1026      1.00000
      6      -0.6993      1.00000
      7       0.8618      1.00000
      8       1.6202      1.00000
      9       3.5868     -0.02456
     10       3.7282     -0.00299
     11       5.8393     -0.00000
     12       6.2185     -0.00000
     13       7.4051     -0.00000
     14       8.1630     -0.00000
     15       9.0251      0.00000
     16       9.4707      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1619      1.00000
      2      -3.1310      1.00000
      3      -2.2666      1.00000
      4      -2.2412      1.00000
      5      -1.1026      1.00000
      6      -0.6993      1.00000
      7       0.8618      1.00000
      8       1.6201      1.00000
      9       3.5868     -0.02455
     10       3.7282     -0.00300
     11       5.8393     -0.00000
     12       6.2185     -0.00000
     13       7.4052     -0.00000
     14       8.1611     -0.00000
     15       8.9904      0.00000
     16       9.2784      0.00000

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

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8807      1.00000
      2      -6.9838      1.00000
      3      -5.5882      1.00000
      4      -3.6646      1.00000
      5      -1.2183      1.00000
      6       1.4375      1.00000
      7       4.3223     -0.00000
      8       5.4934     -0.00000
      9       5.8726     -0.00000
     10       6.4740     -0.00000
     11       6.7611     -0.00000
     12       7.3103     -0.00000
     13       7.7848     -0.00000
     14       7.8953     -0.00000
     15       8.0143     -0.00000
     16       9.5647      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8807      1.00000
      2      -6.9838      1.00000
      3      -5.5882      1.00000
      4      -3.6646      1.00000
      5      -1.2183      1.00000
      6       1.4375      1.00000
      7       4.3223     -0.00000
      8       5.4934     -0.00000
      9       5.8726     -0.00000
     10       6.4740     -0.00000
     11       6.7611     -0.00000
     12       7.3103     -0.00000
     13       7.7864     -0.00000
     14       7.8943     -0.00000
     15       8.0142     -0.00000
     16       9.9111      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8807      1.00000
      2      -6.9838      1.00000
      3      -5.5882      1.00000
      4      -3.6646      1.00000
      5      -1.2183      1.00000
      6       1.4375      1.00000
      7       4.3223     -0.00000
      8       5.4934     -0.00000
      9       5.8726     -0.00000
     10       6.4740     -0.00000
     11       6.7611     -0.00000
     12       7.3103     -0.00000
     13       7.7892     -0.00000
     14       7.8965     -0.00000
     15       8.0151     -0.00000
     16       9.6310      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1379      1.00000
      2      -5.2380      1.00000
      3      -3.8378      1.00000
      4      -1.9279      1.00000
      5       0.4306      1.00000
      6       1.9511      1.00000
      7       2.7698      1.00107
      8       3.5109     -0.03524
      9       4.4258     -0.00000
     10       4.6386     -0.00000
     11       5.4784     -0.00000
     12       6.0850     -0.00000
     13       6.6275     -0.00000
     14       7.1987     -0.00000
     15       8.7593      0.00000
     16       9.1153      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1379      1.00000
      2      -5.2380      1.00000
      3      -3.8378      1.00000
      4      -1.9279      1.00000
      5       0.4306      1.00000
      6       1.9511      1.00000
      7       2.7698      1.00107
      8       3.5109     -0.03524
      9       4.4258     -0.00000
     10       4.6386     -0.00000
     11       5.4784     -0.00000
     12       6.0850     -0.00000
     13       6.6302     -0.00000
     14       7.1674     -0.00000
     15       8.7300      0.00000
     16       8.9957      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1379      1.00000
      2      -5.2380      1.00000
      3      -3.8378      1.00000
      4      -1.9279      1.00000
      5       0.4306      1.00000
      6       1.9511      1.00000
      7       2.7698      1.00107
      8       3.5108     -0.03524
      9       4.4258     -0.00000
     10       4.6386     -0.00000
     11       5.4784     -0.00000
     12       6.0850     -0.00000
     13       6.6283     -0.00000
     14       7.1631     -0.00000
     15       8.5809     -0.00000
     16       8.8431      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1379      1.00000
      2      -5.2380      1.00000
      3      -3.8378      1.00000
      4      -1.9279      1.00000
      5       0.4306      1.00000
      6       1.9511      1.00000
      7       2.7698      1.00107
      8       3.5109     -0.03524
      9       4.4258     -0.00000
     10       4.6386     -0.00000
     11       5.4784     -0.00000
     12       6.0850     -0.00000
     13       6.6262     -0.00000
     14       7.1815     -0.00000
     15       8.6078     -0.00000
     16       8.9528      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1379      1.00000
      2      -5.2380      1.00000
      3      -3.8378      1.00000
      4      -1.9279      1.00000
      5       0.4306      1.00000
      6       1.9511      1.00000
      7       2.7698      1.00107
      8       3.5108     -0.03524
      9       4.4258     -0.00000
     10       4.6386     -0.00000
     11       5.4784     -0.00000
     12       6.0850     -0.00000
     13       6.6279     -0.00000
     14       7.1692     -0.00000
     15       8.5217     -0.00000
     16       9.1350      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1379      1.00000
      2      -5.2380      1.00000
      3      -3.8378      1.00000
      4      -1.9279      1.00000
      5       0.4306      1.00000
      6       1.9511      1.00000
      7       2.7698      1.00107
      8       3.5108     -0.03524
      9       4.4258     -0.00000
     10       4.6386     -0.00000
     11       5.4784     -0.00000
     12       6.0850     -0.00000
     13       6.6266     -0.00000
     14       7.1644     -0.00000
     15       8.7710      0.00000
     16       9.2303      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8906      1.00000
      2      -2.9938      1.00000
      3      -1.6147      1.00000
      4      -1.1584      1.00000
      5      -0.3581      1.00000
      6       0.2036      1.00000
      7       1.3040      1.00000
      8       2.8131      1.00269
      9       3.1995      0.78999
     10       4.1226     -0.00000
     11       4.8041     -0.00000
     12       5.6207     -0.00000
     13       5.8768     -0.00000
     14       6.7714     -0.00000
     15       7.9677     -0.00000
     16       8.3637     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8907      1.00000
      2      -2.9938      1.00000
      3      -1.6147      1.00000
      4      -1.1584      1.00000
      5      -0.3581      1.00000
      6       0.2036      1.00000
      7       1.3040      1.00000
      8       2.8131      1.00269
      9       3.1995      0.78977
     10       4.1226     -0.00000
     11       4.8041     -0.00000
     12       5.6208     -0.00000
     13       5.8765     -0.00000
     14       6.7706     -0.00000
     15       8.0036     -0.00000
     16       8.3655     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8907      1.00000
      2      -2.9938      1.00000
      3      -1.6147      1.00000
      4      -1.1584      1.00000
      5      -0.3581      1.00000
      6       0.2036      1.00000
      7       1.3040      1.00000
      8       2.8131      1.00269
      9       3.1995      0.79004
     10       4.1226     -0.00000
     11       4.8041     -0.00000
     12       5.6208     -0.00000
     13       5.8767     -0.00000
     14       6.7709     -0.00000
     15       7.9403     -0.00000
     16       8.3982     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8907      1.00000
      2      -2.9938      1.00000
      3      -1.6147      1.00000
      4      -1.1584      1.00000
      5      -0.3581      1.00000
      6       0.2036      1.00000
      7       1.3040      1.00000
      8       2.8131      1.00269
      9       3.1995      0.78998
     10       4.1226     -0.00000
     11       4.8041     -0.00000
     12       5.6208     -0.00000
     13       5.8771     -0.00000
     14       6.7711     -0.00000
     15       7.9829     -0.00000
     16       8.3662     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8907      1.00000
      2      -2.9938      1.00000
      3      -1.6147      1.00000
      4      -1.1584      1.00000
      5      -0.3581      1.00000
      6       0.2036      1.00000
      7       1.3040      1.00000
      8       2.8131      1.00269
      9       3.1995      0.79005
     10       4.1226     -0.00000
     11       4.8041     -0.00000
     12       5.6207     -0.00000
     13       5.8765     -0.00000
     14       6.7708     -0.00000
     15       8.1799     -0.00000
     16       8.3104     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8906      1.00000
      2      -2.9938      1.00000
      3      -1.6147      1.00000
      4      -1.1584      1.00000
      5      -0.3581      1.00000
      6       0.2036      1.00000
      7       1.3040      1.00000
      8       2.8131      1.00269
      9       3.1995      0.78981
     10       4.1226     -0.00000
     11       4.8041     -0.00000
     12       5.6208     -0.00000
     13       5.8768     -0.00000
     14       6.7711     -0.00000
     15       7.9605     -0.00000
     16       8.4221     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1388      1.00000
      2      -3.2418      1.00000
      3      -1.8511      1.00000
      4      -0.0245      1.00000
      5       1.2595      1.00000
      6       1.2645      1.00000
      7       1.7262      1.00000
      8       2.1570      1.00000
      9       2.9021      1.01238
     10       3.4190      0.03121
     11       4.1952     -0.00000
     12       5.3070     -0.00000
     13       5.3900     -0.00000
     14       6.0552     -0.00000
     15       7.8636     -0.00000
     16       8.2334     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1388      1.00000
      2      -3.2418      1.00000
      3      -1.8511      1.00000
      4      -0.0245      1.00000
      5       1.2595      1.00000
      6       1.2645      1.00000
      7       1.7262      1.00000
      8       2.1570      1.00000
      9       2.9020      1.01237
     10       3.4190      0.03130
     11       4.1952     -0.00000
     12       5.3070     -0.00000
     13       5.3900     -0.00000
     14       6.0551     -0.00000
     15       7.8980     -0.00000
     16       8.0312     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1388      1.00000
      2      -3.2418      1.00000
      3      -1.8511      1.00000
      4      -0.0245      1.00000
      5       1.2595      1.00000
      6       1.2645      1.00000
      7       1.7262      1.00000
      8       2.1570      1.00000
      9       2.9021      1.01239
     10       3.4190      0.03117
     11       4.1952     -0.00000
     12       5.3070     -0.00000
     13       5.3901     -0.00000
     14       6.0551     -0.00000
     15       7.8981     -0.00000
     16       8.0563     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6615      1.00000
      2      -1.6286      1.00000
      3      -0.7791      1.00000
      4      -0.7663      1.00000
      5       0.3455      1.00000
      6       0.7269      1.00000
      7       1.0527      1.00000
      8       1.7622      1.00000
      9       2.3413      1.00000
     10       2.6002      1.00001
     11       3.9192     -0.00002
     12       5.2137     -0.00000
     13       5.4173     -0.00000
     14       5.6324     -0.00000
     15       7.3081     -0.00000
     16       7.6337     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6614      1.00000
      2      -1.6287      1.00000
      3      -0.7792      1.00000
      4      -0.7663      1.00000
      5       0.3455      1.00000
      6       0.7269      1.00000
      7       1.0527      1.00000
      8       1.7622      1.00000
      9       2.3413      1.00000
     10       2.6001      1.00001
     11       3.9193     -0.00002
     12       5.2138     -0.00000
     13       5.4172     -0.00000
     14       5.6323     -0.00000
     15       7.3445     -0.00000
     16       7.7117     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6615      1.00000
      2      -1.6286      1.00000
      3      -0.7791      1.00000
      4      -0.7663      1.00000
      5       0.3455      1.00000
      6       0.7269      1.00000
      7       1.0527      1.00000
      8       1.7622      1.00000
      9       2.3413      1.00000
     10       2.6001      1.00001
     11       3.9192     -0.00002
     12       5.2137     -0.00000
     13       5.4173     -0.00000
     14       5.6324     -0.00000
     15       7.3054     -0.00000
     16       7.6848     -0.00000
 Fermi energy:         3.2731396387

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8574      1.00000
      2      -9.9668      1.00000
      3      -8.5863      1.00000
      4      -6.6763      1.00000
      5      -4.2578      1.00000
      6      -1.5047      1.00000
      7       1.7333      1.00000
      8       4.6862     -0.00000
      9       5.3625     -0.00000
     10       7.9149     -0.00000
     11       8.0064     -0.00000
     12      11.8919      0.00000
     13      12.2050      0.00000
     14      16.1257      0.00000
     15      16.3153      0.00000
     16      16.7914      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6096      1.00000
      2      -9.7186      1.00000
      3      -8.3367      1.00000
      4      -6.4248      1.00000
      5      -4.0010      1.00000
      6      -1.2537      1.00000
      7       1.9878      1.00000
      8       4.9038     -0.00000
      9       5.5702     -0.00000
     10       8.1144     -0.00000
     11       8.2021     -0.00000
     12      12.0295      0.00000
     13      12.3106      0.00000
     14      12.8452      0.00000
     15      13.5898      0.00000
     16      14.4379      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6096      1.00000
      2      -9.7186      1.00000
      3      -8.3367      1.00000
      4      -6.4248      1.00000
      5      -4.0010      1.00000
      6      -1.2537      1.00000
      7       1.9878      1.00000
      8       4.9038     -0.00000
      9       5.5702     -0.00000
     10       8.1144     -0.00000
     11       8.2021     -0.00000
     12      12.0295      0.00000
     13      12.3104      0.00000
     14      12.8455      0.00000
     15      13.5862      0.00000
     16      14.5381      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6096      1.00000
      2      -9.7186      1.00000
      3      -8.3367      1.00000
      4      -6.4248      1.00000
      5      -4.0010      1.00000
      6      -1.2537      1.00000
      7       1.9878      1.00000
      8       4.9038     -0.00000
      9       5.5702     -0.00000
     10       8.1144     -0.00000
     11       8.2021     -0.00000
     12      12.0298      0.00000
     13      12.3096      0.00000
     14      12.8452      0.00000
     15      13.5937      0.00000
     16      14.5181      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8661      1.00000
      2      -8.9736      1.00000
      3      -7.5878      1.00000
      4      -5.6706      1.00000
      5      -3.2334      1.00000
      6      -0.5040      1.00000
      7       2.7248      1.00036
      8       5.5273     -0.00000
      9       6.1842     -0.00000
     10       8.4028     -0.00000
     11       8.7499      0.00000
     12       9.2847      0.00000
     13       9.7200      0.00000
     14      10.7928      0.00000
     15      12.3549      0.00000
     16      12.7668      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8661      1.00000
      2      -8.9736      1.00000
      3      -7.5878      1.00000
      4      -5.6706      1.00000
      5      -3.2334      1.00000
      6      -0.5040      1.00000
      7       2.7248      1.00036
      8       5.5273     -0.00000
      9       6.1842     -0.00000
     10       8.4028     -0.00000
     11       8.7499      0.00000
     12       9.2847      0.00000
     13       9.7201      0.00000
     14      10.7926      0.00000
     15      12.3897      0.00000
     16      12.6406      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8661      1.00000
      2      -8.9736      1.00000
      3      -7.5878      1.00000
      4      -5.6706      1.00000
      5      -3.2334      1.00000
      6      -0.5040      1.00000
      7       2.7248      1.00036
      8       5.5273     -0.00000
      9       6.1842     -0.00000
     10       8.4028     -0.00000
     11       8.7499      0.00000
     12       9.2847      0.00000
     13       9.7201      0.00000
     14      10.7926      0.00000
     15      12.4266      0.00000
     16      12.6369      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6260      1.00000
      2      -7.7305      1.00000
      3      -6.3384      1.00000
      4      -4.4154      1.00000
      5      -1.9668      1.00000
      6       0.7195      1.00000
      7       3.7424     -0.00226
      8       5.0389     -0.00000
      9       5.9391     -0.00000
     10       6.7308     -0.00000
     11       7.1806     -0.00000
     12       7.3267     -0.00000
     13       8.8380      0.00000
     14       9.7224      0.00000
     15       9.9665      0.00000
     16      10.8955      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6260      1.00000
      2      -7.7305      1.00000
      3      -6.3384      1.00000
      4      -4.4154      1.00000
      5      -1.9668      1.00000
      6       0.7195      1.00000
      7       3.7424     -0.00226
      8       5.0389     -0.00000
      9       5.9391     -0.00000
     10       6.7307     -0.00000
     11       7.1806     -0.00000
     12       7.3267     -0.00000
     13       8.8380      0.00000
     14       9.7232      0.00000
     15       9.9695      0.00000
     16      10.8688      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6260      1.00000
      2      -7.7305      1.00000
      3      -6.3384      1.00000
      4      -4.4154      1.00000
      5      -1.9668      1.00000
      6       0.7195      1.00000
      7       3.7424     -0.00226
      8       5.0389     -0.00000
      9       5.9391     -0.00000
     10       6.7308     -0.00000
     11       7.1806     -0.00000
     12       7.3267     -0.00000
     13       8.8380      0.00000
     14       9.7247      0.00000
     15       9.9683      0.00000
     16      10.8711      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8863      1.00000
      2      -5.9864      1.00000
      3      -4.5877      1.00000
      4      -2.6692      1.00000
      5      -0.2837      1.00000
      6       1.2252      1.00000
      7       2.0897      1.00000
      8       2.8562      1.00600
      9       3.7620     -0.00150
     10       5.4941     -0.00000
     11       5.7033     -0.00000
     12       7.7220     -0.00000
     13       8.2117     -0.00000
     14       8.6896     -0.00000
     15       9.9697      0.00000
     16      10.9651      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8863      1.00000
      2      -5.9864      1.00000
      3      -4.5877      1.00000
      4      -2.6693      1.00000
      5      -0.2837      1.00000
      6       1.2252      1.00000
      7       2.0897      1.00000
      8       2.8562      1.00601
      9       3.7620     -0.00150
     10       5.4941     -0.00000
     11       5.7033     -0.00000
     12       7.7220     -0.00000
     13       8.2115     -0.00000
     14       8.6880     -0.00000
     15       9.9727      0.00000
     16      10.9934      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8863      1.00000
      2      -5.9864      1.00000
      3      -4.5877      1.00000
      4      -2.6693      1.00000
      5      -0.2837      1.00000
      6       1.2252      1.00000
      7       2.0897      1.00000
      8       2.8562      1.00601
      9       3.7620     -0.00150
     10       5.4941     -0.00000
     11       5.7033     -0.00000
     12       7.7220     -0.00000
     13       8.2128     -0.00000
     14       8.6903     -0.00000
     15       9.9717      0.00000
     16      10.9711      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6431      1.00000
      2      -3.7413      1.00000
      3      -2.3566      1.00000
      4      -1.9092      1.00000
      5      -1.0911      1.00000
      6      -0.5125      1.00000
      7       0.5779      1.00000
      8       2.1907      1.00000
      9       2.6105      1.00001
     10       4.6540     -0.00000
     11       4.8828     -0.00000
     12       7.1664     -0.00000
     13       7.6207     -0.00000
     14       9.7935      0.00000
     15      10.0441      0.00000
     16      10.5165      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6431      1.00000
      2      -3.7413      1.00000
      3      -2.3566      1.00000
      4      -1.9092      1.00000
      5      -1.0911      1.00000
      6      -0.5126      1.00000
      7       0.5779      1.00000
      8       2.1907      1.00000
      9       2.6105      1.00001
     10       4.6541     -0.00000
     11       4.8827     -0.00000
     12       7.1664     -0.00000
     13       7.6213     -0.00000
     14       9.8794      0.00000
     15      10.2979      0.00000
     16      10.6832      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6431      1.00000
      2      -3.7413      1.00000
      3      -2.3566      1.00000
      4      -1.9092      1.00000
      5      -1.0911      1.00000
      6      -0.5126      1.00000
      7       0.5779      1.00000
      8       2.1907      1.00000
      9       2.6105      1.00001
     10       4.6541     -0.00000
     11       4.8827     -0.00000
     12       7.1664     -0.00000
     13       7.6206     -0.00000
     14       9.7926      0.00000
     15      10.0020      0.00000
     16      10.5121      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1140      1.00000
      2      -9.2219      1.00000
      3      -7.8375      1.00000
      4      -5.9220      1.00000
      5      -3.4888      1.00000
      6      -0.7531      1.00000
      7       2.4844      1.00000
      8       5.3283     -0.00000
      9       5.9822     -0.00000
     10       8.4940     -0.00000
     11       8.5567     -0.00000
     12      11.0224      0.00000
     13      11.0615      0.00000
     14      11.5413      0.00000
     15      11.7761      0.00000
     16      12.5962      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1140      1.00000
      2      -9.2219      1.00000
      3      -7.8375      1.00000
      4      -5.9220      1.00000
      5      -3.4888      1.00000
      6      -0.7531      1.00000
      7       2.4844      1.00000
      8       5.3283     -0.00000
      9       5.9822     -0.00000
     10       8.4940     -0.00000
     11       8.5567     -0.00000
     12      11.0194      0.00000
     13      11.0534      0.00000
     14      11.5548      0.00000
     15      11.6636      0.00000
     16      12.5969      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1140      1.00000
      2      -9.2219      1.00000
      3      -7.8375      1.00000
      4      -5.9220      1.00000
      5      -3.4888      1.00000
      6      -0.7531      1.00000
      7       2.4844      1.00000
      8       5.3283     -0.00000
      9       5.9822     -0.00000
     10       8.4940     -0.00000
     11       8.5567     -0.00000
     12      11.0209      0.00000
     13      11.0532      0.00000
     14      11.5477      0.00000
     15      11.7477      0.00000
     16      12.6096      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1222      1.00000
      2      -8.2280      1.00000
      3      -6.8384      1.00000
      4      -4.9173      1.00000
      5      -2.4710      1.00000
      6       0.2376      1.00000
      7       3.4141      0.03967
      8       6.0146     -0.00000
      9       6.7343     -0.00000
     10       7.3183     -0.00000
     11       7.8897     -0.00000
     12       8.9784      0.00000
     13       9.1567      0.00000
     14       9.5958      0.00000
     15       9.8201      0.00000
     16      10.4586      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1222      1.00000
      2      -8.2280      1.00000
      3      -6.8384      1.00000
      4      -4.9173      1.00000
      5      -2.4710      1.00000
      6       0.2376      1.00000
      7       3.4141      0.03967
      8       6.0147     -0.00000
      9       6.7343     -0.00000
     10       7.3183     -0.00000
     11       7.8897     -0.00000
     12       8.9809      0.00000
     13       9.1674      0.00000
     14       9.6013      0.00000
     15       9.8478      0.00000
     16      10.5314      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1222      1.00000
      2      -8.2280      1.00000
      3      -6.8384      1.00000
      4      -4.9173      1.00000
      5      -2.4710      1.00000
      6       0.2376      1.00000
      7       3.4141      0.03967
      8       6.0146     -0.00000
      9       6.7343     -0.00000
     10       7.3183     -0.00000
     11       7.8897     -0.00000
     12       8.9784      0.00000
     13       9.1569      0.00000
     14       9.5974      0.00000
     15       9.8218      0.00000
     16      10.3090      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1222      1.00000
      2      -8.2280      1.00000
      3      -6.8384      1.00000
      4      -4.9173      1.00000
      5      -2.4710      1.00000
      6       0.2376      1.00000
      7       3.4141      0.03968
      8       6.0146     -0.00000
      9       6.7343     -0.00000
     10       7.3183     -0.00000
     11       7.8897     -0.00000
     12       8.9785      0.00000
     13       9.1572      0.00000
     14       9.5962      0.00000
     15       9.8213      0.00000
     16      10.2752      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1222      1.00000
      2      -8.2280      1.00000
      3      -6.8384      1.00000
      4      -4.9173      1.00000
      5      -2.4710      1.00000
      6       0.2376      1.00000
      7       3.4141      0.03967
      8       6.0146     -0.00000
      9       6.7343     -0.00000
     10       7.3183     -0.00000
     11       7.8897     -0.00000
     12       8.9776      0.00000
     13       9.1543      0.00000
     14       9.5941      0.00000
     15       9.8265      0.00000
     16      10.2484      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1222      1.00000
      2      -8.2280      1.00000
      3      -6.8384      1.00000
      4      -4.9173      1.00000
      5      -2.4710      1.00000
      6       0.2376      1.00000
      7       3.4141      0.03967
      8       6.0146     -0.00000
      9       6.7343     -0.00000
     10       7.3183     -0.00000
     11       7.8897     -0.00000
     12       8.9778      0.00000
     13       9.1547      0.00000
     14       9.5952      0.00000
     15       9.8220      0.00000
     16      10.2669      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6323      1.00000
      2      -6.7346      1.00000
      3      -5.3380      1.00000
      4      -3.4147      1.00000
      5      -0.9750      1.00000
      6       1.6273      1.00000
      7       3.2151      0.73509
      8       4.1986     -0.00000
      9       5.1087     -0.00000
     10       5.5971     -0.00000
     11       7.1969     -0.00000
     12       7.5159     -0.00000
     13       8.0515     -0.00000
     14       8.5399     -0.00000
     15       9.0206      0.00000
     16       9.6684      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6323      1.00000
      2      -6.7346      1.00000
      3      -5.3380      1.00000
      4      -3.4147      1.00000
      5      -0.9750      1.00000
      6       1.6273      1.00000
      7       3.2151      0.73507
      8       4.1986     -0.00000
      9       5.1087     -0.00000
     10       5.5971     -0.00000
     11       7.1969     -0.00000
     12       7.5159     -0.00000
     13       8.0486     -0.00000
     14       8.5312     -0.00000
     15       9.0210      0.00000
     16       9.7682      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6323      1.00000
      2      -6.7346      1.00000
      3      -5.3380      1.00000
      4      -3.4147      1.00000
      5      -0.9750      1.00000
      6       1.6273      1.00000
      7       3.2151      0.73506
      8       4.1986     -0.00000
      9       5.1087     -0.00000
     10       5.5971     -0.00000
     11       7.1969     -0.00000
     12       7.5159     -0.00000
     13       8.0490     -0.00000
     14       8.5432     -0.00000
     15       9.0203      0.00000
     16       9.6438      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6323      1.00000
      2      -6.7346      1.00000
      3      -5.3380      1.00000
      4      -3.4147      1.00000
      5      -0.9750      1.00000
      6       1.6273      1.00000
      7       3.2151      0.73508
      8       4.1986     -0.00000
      9       5.1087     -0.00000
     10       5.5971     -0.00000
     11       7.1969     -0.00000
     12       7.5158     -0.00000
     13       8.0486     -0.00000
     14       8.5216     -0.00000
     15       9.0367      0.00000
     16      10.4937      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6323      1.00000
      2      -6.7346      1.00000
      3      -5.3380      1.00000
      4      -3.4147      1.00000
      5      -0.9750      1.00000
      6       1.6273      1.00000
      7       3.2151      0.73506
      8       4.1986     -0.00000
      9       5.1087     -0.00000
     10       5.5971     -0.00000
     11       7.1969     -0.00000
     12       7.5159     -0.00000
     13       8.0501     -0.00000
     14       8.5321     -0.00000
     15       9.0255      0.00000
     16       9.8283      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6323      1.00000
      2      -6.7346      1.00000
      3      -5.3380      1.00000
      4      -3.4147      1.00000
      5      -0.9750      1.00000
      6       1.6273      1.00000
      7       3.2151      0.73507
      8       4.1986     -0.00000
      9       5.1087     -0.00000
     10       5.5971     -0.00000
     11       7.1969     -0.00000
     12       7.5159     -0.00000
     13       8.0499     -0.00000
     14       8.5400     -0.00000
     15       9.0182      0.00000
     16       9.6679      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6401      1.00000
      2      -4.7386      1.00000
      3      -3.3403      1.00000
      4      -1.4541      1.00000
      5      -0.2141      1.00000
      6       0.4473      1.00000
      7       1.3227      1.00000
      8       2.4022      1.00000
      9       3.7937     -0.00073
     10       4.1312     -0.00000
     11       6.2529     -0.00000
     12       6.6997     -0.00000
     13       7.7295     -0.00000
     14       8.6165     -0.00000
     15       9.1431      0.00000
     16       9.6922      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6401      1.00000
      2      -4.7386      1.00000
      3      -3.3403      1.00000
      4      -1.4541      1.00000
      5      -0.2141      1.00000
      6       0.4472      1.00000
      7       1.3228      1.00000
      8       2.4022      1.00000
      9       3.7937     -0.00073
     10       4.1312     -0.00000
     11       6.2529     -0.00000
     12       6.6997     -0.00000
     13       7.7304     -0.00000
     14       8.4832     -0.00000
     15       8.9835      0.00000
     16       9.7241      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6401      1.00000
      2      -4.7386      1.00000
      3      -3.3403      1.00000
      4      -1.4541      1.00000
      5      -0.2141      1.00000
      6       0.4472      1.00000
      7       1.3228      1.00000
      8       2.4022      1.00000
      9       3.7937     -0.00073
     10       4.1312     -0.00000
     11       6.2529     -0.00000
     12       6.6997     -0.00000
     13       7.7290     -0.00000
     14       8.5351     -0.00000
     15       9.1182      0.00000
     16       9.5326      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6401      1.00000
      2      -4.7386      1.00000
      3      -3.3403      1.00000
      4      -1.4541      1.00000
      5      -0.2141      1.00000
      6       0.4473      1.00000
      7       1.3227      1.00000
      8       2.4022      1.00000
      9       3.7937     -0.00073
     10       4.1312     -0.00000
     11       6.2529     -0.00000
     12       6.6997     -0.00000
     13       7.7292     -0.00000
     14       8.4523     -0.00000
     15       9.3507      0.00000
     16       9.4947      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6401      1.00000
      2      -4.7386      1.00000
      3      -3.3403      1.00000
      4      -1.4541      1.00000
      5      -0.2141      1.00000
      6       0.4472      1.00000
      7       1.3228      1.00000
      8       2.4022      1.00000
      9       3.7937     -0.00073
     10       4.1312     -0.00000
     11       6.2529     -0.00000
     12       6.6997     -0.00000
     13       7.7498     -0.00000
     14       8.4636     -0.00000
     15       9.0801      0.00000
     16       9.6124      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6401      1.00000
      2      -4.7386      1.00000
      3      -3.3403      1.00000
      4      -1.4541      1.00000
      5      -0.2141      1.00000
      6       0.4472      1.00000
      7       1.3228      1.00000
      8       2.4022      1.00000
      9       3.7937     -0.00073
     10       4.1312     -0.00000
     11       6.2529     -0.00000
     12       6.6997     -0.00000
     13       7.7279     -0.00000
     14       8.4573     -0.00000
     15       8.9316      0.00000
     16       9.7081      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1619      1.00000
      2      -3.1310      1.00000
      3      -2.2667      1.00000
      4      -2.2412      1.00000
      5      -1.1026      1.00000
      6      -0.6993      1.00000
      7       0.8618      1.00000
      8       1.6201      1.00000
      9       3.5868     -0.02456
     10       3.7282     -0.00299
     11       5.8393     -0.00000
     12       6.2185     -0.00000
     13       7.4051     -0.00000
     14       8.1626     -0.00000
     15       9.0538      0.00000
     16       9.3003      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1619      1.00000
      2      -3.1310      1.00000
      3      -2.2667      1.00000
      4      -2.2412      1.00000
      5      -1.1026      1.00000
      6      -0.6993      1.00000
      7       0.8618      1.00000
      8       1.6201      1.00000
      9       3.5868     -0.02457
     10       3.7282     -0.00299
     11       5.8393     -0.00000
     12       6.2185     -0.00000
     13       7.4051     -0.00000
     14       8.1598     -0.00000
     15       8.9908      0.00000
     16       9.2830      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1619      1.00000
      2      -3.1310      1.00000
      3      -2.2667      1.00000
      4      -2.2412      1.00000
      5      -1.1026      1.00000
      6      -0.6993      1.00000
      7       0.8618      1.00000
      8       1.6202      1.00000
      9       3.5868     -0.02456
     10       3.7282     -0.00299
     11       5.8393     -0.00000
     12       6.2185     -0.00000
     13       7.4052     -0.00000
     14       8.1596     -0.00000
     15       8.9885      0.00000
     16       9.2756      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8807      1.00000
      2      -6.9838      1.00000
      3      -5.5883      1.00000
      4      -3.6647      1.00000
      5      -1.2183      1.00000
      6       1.4375      1.00000
      7       4.3223     -0.00000
      8       5.4933     -0.00000
      9       5.8726     -0.00000
     10       6.4740     -0.00000
     11       6.7611     -0.00000
     12       7.3102     -0.00000
     13       7.7851     -0.00000
     14       7.8956     -0.00000
     15       8.0173     -0.00000
     16       9.9970      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8807      1.00000
      2      -6.9838      1.00000
      3      -5.5883      1.00000
      4      -3.6647      1.00000
      5      -1.2183      1.00000
      6       1.4375      1.00000
      7       4.3223     -0.00000
      8       5.4934     -0.00000
      9       5.8726     -0.00000
     10       6.4740     -0.00000
     11       6.7611     -0.00000
     12       7.3102     -0.00000
     13       7.7818     -0.00000
     14       7.8950     -0.00000
     15       8.0150     -0.00000
     16      10.0068      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8807      1.00000
      2      -6.9838      1.00000
      3      -5.5883      1.00000
      4      -3.6647      1.00000
      5      -1.2183      1.00000
      6       1.4375      1.00000
      7       4.3223     -0.00000
      8       5.4933     -0.00000
      9       5.8726     -0.00000
     10       6.4740     -0.00000
     11       6.7611     -0.00000
     12       7.3102     -0.00000
     13       7.7820     -0.00000
     14       7.8945     -0.00000
     15       8.0146     -0.00000
     16       9.7331      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1379      1.00000
      2      -5.2380      1.00000
      3      -3.8378      1.00000
      4      -1.9279      1.00000
      5       0.4306      1.00000
      6       1.9510      1.00000
      7       2.7698      1.00107
      8       3.5108     -0.03523
      9       4.4258     -0.00000
     10       4.6386     -0.00000
     11       5.4784     -0.00000
     12       6.0850     -0.00000
     13       6.6311     -0.00000
     14       7.1624     -0.00000
     15       8.5497     -0.00000
     16       8.9629      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1379      1.00000
      2      -5.2380      1.00000
      3      -3.8378      1.00000
      4      -1.9279      1.00000
      5       0.4306      1.00000
      6       1.9510      1.00000
      7       2.7698      1.00107
      8       3.5109     -0.03524
      9       4.4258     -0.00000
     10       4.6386     -0.00000
     11       5.4784     -0.00000
     12       6.0850     -0.00000
     13       6.6258     -0.00000
     14       7.1650     -0.00000
     15       8.6888     -0.00000
     16       9.2519      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1379      1.00000
      2      -5.2380      1.00000
      3      -3.8378      1.00000
      4      -1.9279      1.00000
      5       0.4306      1.00000
      6       1.9510      1.00000
      7       2.7698      1.00107
      8       3.5109     -0.03524
      9       4.4258     -0.00000
     10       4.6386     -0.00000
     11       5.4784     -0.00000
     12       6.0850     -0.00000
     13       6.6286     -0.00000
     14       7.1637     -0.00000
     15       8.7141      0.00000
     16       9.2254      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1379      1.00000
      2      -5.2380      1.00000
      3      -3.8378      1.00000
      4      -1.9279      1.00000
      5       0.4306      1.00000
      6       1.9510      1.00000
      7       2.7698      1.00107
      8       3.5108     -0.03523
      9       4.4258     -0.00000
     10       4.6386     -0.00000
     11       5.4784     -0.00000
     12       6.0850     -0.00000
     13       6.6315     -0.00000
     14       7.1631     -0.00000
     15       8.6096     -0.00000
     16       8.8807      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1379      1.00000
      2      -5.2380      1.00000
      3      -3.8378      1.00000
      4      -1.9279      1.00000
      5       0.4306      1.00000
      6       1.9510      1.00000
      7       2.7698      1.00107
      8       3.5109     -0.03524
      9       4.4258     -0.00000
     10       4.6386     -0.00000
     11       5.4784     -0.00000
     12       6.0850     -0.00000
     13       6.6300     -0.00000
     14       7.1682     -0.00000
     15       8.5578     -0.00000
     16       9.0904      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1379      1.00000
      2      -5.2380      1.00000
      3      -3.8378      1.00000
      4      -1.9279      1.00000
      5       0.4306      1.00000
      6       1.9510      1.00000
      7       2.7698      1.00107
      8       3.5109     -0.03524
      9       4.4258     -0.00000
     10       4.6386     -0.00000
     11       5.4783     -0.00000
     12       6.0850     -0.00000
     13       6.6257     -0.00000
     14       7.1631     -0.00000
     15       8.8779      0.00000
     16       9.2913      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8907      1.00000
      2      -2.9938      1.00000
      3      -1.6147      1.00000
      4      -1.1585      1.00000
      5      -0.3581      1.00000
      6       0.2036      1.00000
      7       1.3040      1.00000
      8       2.8130      1.00268
      9       3.1995      0.78987
     10       4.1226     -0.00000
     11       4.8041     -0.00000
     12       5.6208     -0.00000
     13       5.8768     -0.00000
     14       6.7705     -0.00000
     15       7.9994     -0.00000
     16       8.3031     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8907      1.00000
      2      -2.9939      1.00000
      3      -1.6147      1.00000
      4      -1.1585      1.00000
      5      -0.3581      1.00000
      6       0.2036      1.00000
      7       1.3040      1.00000
      8       2.8131      1.00269
      9       3.1995      0.79006
     10       4.1226     -0.00000
     11       4.8041     -0.00000
     12       5.6207     -0.00000
     13       5.8765     -0.00000
     14       6.7715     -0.00000
     15       7.9412     -0.00000
     16       8.4264     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8907      1.00000
      2      -2.9938      1.00000
      3      -1.6147      1.00000
      4      -1.1585      1.00000
      5      -0.3581      1.00000
      6       0.2036      1.00000
      7       1.3040      1.00000
      8       2.8131      1.00269
      9       3.1995      0.78991
     10       4.1226     -0.00000
     11       4.8041     -0.00000
     12       5.6207     -0.00000
     13       5.8768     -0.00000
     14       6.7710     -0.00000
     15       7.9388     -0.00000
     16       8.3590     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8907      1.00000
      2      -2.9938      1.00000
      3      -1.6147      1.00000
      4      -1.1585      1.00000
      5      -0.3581      1.00000
      6       0.2036      1.00000
      7       1.3040      1.00000
      8       2.8130      1.00268
      9       3.1995      0.78984
     10       4.1226     -0.00000
     11       4.8041     -0.00000
     12       5.6208     -0.00000
     13       5.8768     -0.00000
     14       6.7710     -0.00000
     15       7.9403     -0.00000
     16       8.4320     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8907      1.00000
      2      -2.9939      1.00000
      3      -1.6147      1.00000
      4      -1.1585      1.00000
      5      -0.3581      1.00000
      6       0.2036      1.00000
      7       1.3040      1.00000
      8       2.8131      1.00269
      9       3.1995      0.78988
     10       4.1226     -0.00000
     11       4.8041     -0.00000
     12       5.6208     -0.00000
     13       5.8765     -0.00000
     14       6.7706     -0.00000
     15       7.9520     -0.00000
     16       8.3649     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8907      1.00000
      2      -2.9938      1.00000
      3      -1.6147      1.00000
      4      -1.1585      1.00000
      5      -0.3581      1.00000
      6       0.2036      1.00000
      7       1.3040      1.00000
      8       2.8131      1.00269
      9       3.1995      0.79012
     10       4.1226     -0.00000
     11       4.8041     -0.00000
     12       5.6207     -0.00000
     13       5.8764     -0.00000
     14       6.7705     -0.00000
     15       7.9855     -0.00000
     16       8.4236     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1388      1.00000
      2      -3.2418      1.00000
      3      -1.8511      1.00000
      4      -0.0245      1.00000
      5       1.2595      1.00000
      6       1.2645      1.00000
      7       1.7262      1.00000
      8       2.1570      1.00000
      9       2.9020      1.01236
     10       3.4190      0.03131
     11       4.1952     -0.00000
     12       5.3070     -0.00000
     13       5.3900     -0.00000
     14       6.0551     -0.00000
     15       7.8850     -0.00000
     16       8.1757     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1388      1.00000
      2      -3.2418      1.00000
      3      -1.8511      1.00000
      4      -0.0245      1.00000
      5       1.2595      1.00000
      6       1.2645      1.00000
      7       1.7262      1.00000
      8       2.1570      1.00000
      9       2.9020      1.01237
     10       3.4190      0.03124
     11       4.1952     -0.00000
     12       5.3070     -0.00000
     13       5.3900     -0.00000
     14       6.0551     -0.00000
     15       7.8523     -0.00000
     16       7.9642     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1388      1.00000
      2      -3.2418      1.00000
      3      -1.8511      1.00000
      4      -0.0245      1.00000
      5       1.2595      1.00000
      6       1.2645      1.00000
      7       1.7262      1.00000
      8       2.1570      1.00000
      9       2.9020      1.01236
     10       3.4190      0.03132
     11       4.1952     -0.00000
     12       5.3070     -0.00000
     13       5.3901     -0.00000
     14       6.0551     -0.00000
     15       7.8841     -0.00000
     16       8.0928     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6615      1.00000
      2      -1.6287      1.00000
      3      -0.7792      1.00000
      4      -0.7663      1.00000
      5       0.3455      1.00000
      6       0.7269      1.00000
      7       1.0527      1.00000
      8       1.7622      1.00000
      9       2.3413      1.00000
     10       2.6001      1.00001
     11       3.9192     -0.00002
     12       5.2138     -0.00000
     13       5.4172     -0.00000
     14       5.6324     -0.00000
     15       7.3204     -0.00000
     16       7.7059     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6615      1.00000
      2      -1.6287      1.00000
      3      -0.7791      1.00000
      4      -0.7663      1.00000
      5       0.3455      1.00000
      6       0.7269      1.00000
      7       1.0527      1.00000
      8       1.7622      1.00000
      9       2.3413      1.00000
     10       2.6001      1.00001
     11       3.9192     -0.00002
     12       5.2137     -0.00000
     13       5.4173     -0.00000
     14       5.6323     -0.00000
     15       7.3302     -0.00000
     16       7.6383     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6615      1.00000
      2      -1.6287      1.00000
      3      -0.7792      1.00000
      4      -0.7663      1.00000
      5       0.3455      1.00000
      6       0.7269      1.00000
      7       1.0527      1.00000
      8       1.7622      1.00000
      9       2.3413      1.00000
     10       2.6001      1.00001
     11       3.9192     -0.00002
     12       5.2138     -0.00000
     13       5.4173     -0.00000
     14       5.6324     -0.00000
     15       7.3078     -0.00000
     16       7.6476     -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
116.239 -62.083   0.000  -0.057  -0.000  -0.000  -0.026   0.000
-62.083  33.159  -0.000   0.021   0.000   0.000   0.015  -0.000
  0.000  -0.000   2.118  -0.000   0.000  -0.328   0.000   0.000
 -0.057   0.021  -0.000   1.658   0.000   0.000  -0.255   0.000
 -0.000   0.000   0.000   0.000   2.118   0.000  -0.000  -0.328
 -0.000   0.000  -0.328   0.000   0.000   0.051  -0.000  -0.000
 -0.026   0.015   0.000  -0.255  -0.000  -0.000   0.039  -0.000
  0.000  -0.000   0.000   0.000  -0.328  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.001  -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      0.0009: real time      0.0009
    FORHF :  cpu time    197.0449: real time    197.7760
    FORNL :  cpu time      0.0792: real time      0.0795
    FORCOR:  cpu time      1.1829: real time      1.1856
    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
 -----------------------------------------------------------------------------------------------
   0.245E-04 0.169E-04 0.183E+03   0.505E-13 0.258E-13 -.182E+03   -.275E-04 -.190E-04 -.125E+01
   0.994E-05 -.810E-05 0.912E+02   -.417E-14 0.417E-14 -.914E+02   -.812E-05 0.149E-04 0.347E+00
   0.105E-04 0.101E-04 0.497E-01   -.136E-12 -.802E-13 -.293E-01   -.127E-04 -.119E-04 -.480E-01
   0.140E-04 -.562E-05 -.917E+02   0.142E-12 0.767E-13 0.918E+02   -.168E-04 0.215E-04 -.226E+00
   -.111E-04 0.249E-04 -.182E+03   -.470E-13 -.230E-13 0.181E+03   0.107E-04 -.294E-04 0.117E+01
 -----------------------------------------------------------------------------------------------
   0.500E-04 0.390E-04 0.124E-02   0.439E-14 0.346E-14 -.568E-13   -.543E-04 -.240E-04 -.509E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000002     -0.000005     -0.100598
      0.00000      0.00000      2.33311         0.000003      0.000004      0.188603
      1.42873      0.82488      4.66621        -0.000001     -0.000005     -0.025590
      2.85746      1.64976      6.99027        -0.000000      0.000013     -0.129597
      0.00000      0.00000      9.33728         0.000001     -0.000007      0.067182
 -----------------------------------------------------------------------------------
    total drift:                               -0.000006      0.000015     -0.003778


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88476958 eV

  energy  without entropy=      -13.88204194  energy(sigma->0) =      -13.88386036
 
 d Force = 0.1840889E-02[ 0.150E-02, 0.218E-02]  d Energy = 0.1899796E-02-0.589E-04
 d Force = 0.5343404E-01[ 0.507E-01, 0.562E-01]  d Ewald  = 0.5343491E-01-0.875E-06


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


    POTLOK:  cpu time      1.1929: real time      1.1957


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


 Steepest descent step on ions:
 trial-energy change:   -0.001900  1 .order   -0.001841   -0.002184   -0.001498
  (g-gl).g = 0.218E-02      g.g   = 0.218E-02  gl.gl    = 0.000E+00
 g(Force)  = 0.218E-02   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   2.05981  (harmonic =   3.18528) maximal distance =0.00999683
 next E    =   -13.885634   (d E  =  -0.00276)


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


    WAVPRE:  cpu time      0.0036: real time      0.0585
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0513: real time      0.0514
    POTLOK:  cpu time      1.1916: real time      1.1944
    EDDIAG:  cpu time    256.0906: real time    257.0996
    CHARGE:  cpu time      0.1115: real time      0.1119
 writing wavefunctions
     LOOP+:  cpu time   3541.9969: real time   3556.1318


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


    POTLOK:  cpu time      0.4196: real time      0.4210
    SETDIJ:  cpu time      0.7678: real time      0.7691
    TRIAL :  cpu time    255.6821: real time    256.6733
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1136: real time      0.1140
    --------------------------------------------
      LOOP:  cpu time    256.9874: real time    258.0427

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1451983E-02  (-0.1696834E-02)
 number of electron      15.0000000 magnetization      -0.0000223
 augmentation part       -0.0011161 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.51333486
  -Hartree energ DENC   =      -705.68897058
  -exchange      EXHF   =        33.32994021
  -V(xc)+E(xc)   XCENC  =       -83.53235707
  PAW double counting   =    101604.63000358  -101503.67654081
  entropy T*S    EENTRO =        -0.00204681
  eigenvalues    EBANDS =       -34.03816863
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88331165 eV

  energy without entropy =      -13.88126483  energy(sigma->0) =      -13.88262938
  exchange ACFDT corr.  =        -0.00386851  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4232: real time      0.4246
    SETDIJ:  cpu time      0.7705: real time      0.7719
    TRIAL :  cpu time    255.5363: real time    256.5255
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1135: real time      0.1138
    --------------------------------------------
      LOOP:  cpu time    256.8460: real time    257.8384

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1153861E-02  (-0.1220513E-02)
 number of electron      15.0000000 magnetization      -0.0000219
 augmentation part       -0.0011123 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.51333486
  -Hartree energ DENC   =      -705.11190630
  -exchange      EXHF   =        33.32709947
  -V(xc)+E(xc)   XCENC  =       -83.53339863
  PAW double counting   =    101597.27575152  -101496.32217668
  entropy T*S    EENTRO =        -0.00206409
  eigenvalues    EBANDS =       -34.61250717
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88446551 eV

  energy without entropy =      -13.88240142  energy(sigma->0) =      -13.88377748
  exchange ACFDT corr.  =        -0.00392100  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4229: real time      0.4243
    SETDIJ:  cpu time      0.7706: real time      0.7719
    TRIAL :  cpu time    256.1552: real time    257.1452
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1125: real time      0.1129
    --------------------------------------------
      LOOP:  cpu time    257.4637: real time    258.4569

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8147672E-03  (-0.5295049E-03)
 number of electron      15.0000000 magnetization      -0.0000213
 augmentation part       -0.0011152 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.51333486
  -Hartree energ DENC   =      -704.83027512
  -exchange      EXHF   =        33.32517696
  -V(xc)+E(xc)   XCENC  =       -83.53414685
  PAW double counting   =    101592.56020932  -101491.60659870
  entropy T*S    EENTRO =        -0.00199760
  eigenvalues    EBANDS =       -34.89230089
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88528028 eV

  energy without entropy =      -13.88328268  energy(sigma->0) =      -13.88461441
  exchange ACFDT corr.  =        -0.00393116  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4229: real time      0.4243
    SETDIJ:  cpu time      0.7690: real time      0.7704
    TRIAL :  cpu time    255.6506: real time    256.6494
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1125: real time      0.1129
    --------------------------------------------
      LOOP:  cpu time    256.9577: real time    257.9596

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3576296E-03  (-0.2461392E-03)
 number of electron      15.0000000 magnetization      -0.0000206
 augmentation part       -0.0011203 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.51333486
  -Hartree energ DENC   =      -704.93185803
  -exchange      EXHF   =        33.32511640
  -V(xc)+E(xc)   XCENC  =       -83.53424835
  PAW double counting   =    101592.05327501  -101491.09970298
  entropy T*S    EENTRO =        -0.00194542
  eigenvalues    EBANDS =       -34.79094146
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88563791 eV

  energy without entropy =      -13.88369249  energy(sigma->0) =      -13.88498943
  exchange ACFDT corr.  =        -0.00389951  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4236: real time      0.4250
    SETDIJ:  cpu time      0.7676: real time      0.7689
    TRIAL :  cpu time    255.9693: real time    256.9529
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1117: real time      0.1121
    --------------------------------------------
      LOOP:  cpu time    257.2748: real time    258.2616

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1545130E-03  (-0.1720345E-03)
 number of electron      15.0000000 magnetization      -0.0000199
 augmentation part       -0.0011236 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.51333486
  -Hartree energ DENC   =      -705.05367525
  -exchange      EXHF   =        33.32577524
  -V(xc)+E(xc)   XCENC  =       -83.53407984
  PAW double counting   =    101594.89559867  -101493.94215564
  entropy T*S    EENTRO =        -0.00193677
  eigenvalues    EBANDS =       -34.67002928
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88579242 eV

  energy without entropy =      -13.88385564  energy(sigma->0) =      -13.88514683
  exchange ACFDT corr.  =        -0.00387006  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4235: real time      0.4249
    SETDIJ:  cpu time      0.7685: real time      0.7699
    TRIAL :  cpu time    255.2616: real time    256.2438
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1128: real time      0.1132
    --------------------------------------------
      LOOP:  cpu time    256.5691: real time    257.5545

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1213539E-03  (-0.8531992E-04)
 number of electron      15.0000000 magnetization      -0.0000191
 augmentation part       -0.0011241 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.51333486
  -Hartree energ DENC   =      -705.04733780
  -exchange      EXHF   =        33.32629714
  -V(xc)+E(xc)   XCENC  =       -83.53392845
  PAW double counting   =    101600.23101227  -101499.27765795
  entropy T*S    EENTRO =        -0.00193915
  eigenvalues    EBANDS =       -34.67708131
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88591377 eV

  energy without entropy =      -13.88397462  energy(sigma->0) =      -13.88526739
  exchange ACFDT corr.  =        -0.00385818  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4226: real time      0.4240
    SETDIJ:  cpu time      0.7699: real time      0.7712
    TRIAL :  cpu time    255.8856: real time    256.8761
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1126: real time      0.1129
    --------------------------------------------
      LOOP:  cpu time    257.1933: real time    258.1869

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6073970E-04  (-0.4544732E-04)
 number of electron      15.0000000 magnetization      -0.0000183
 augmentation part       -0.0011222 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.51333486
  -Hartree energ DENC   =      -705.01750946
  -exchange      EXHF   =        33.32665685
  -V(xc)+E(xc)   XCENC  =       -83.53380832
  PAW double counting   =    101607.48942295  -101506.53608090
  entropy T*S    EENTRO =        -0.00192551
  eigenvalues    EBANDS =       -34.70743557
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88597451 eV

  energy without entropy =      -13.88404900  energy(sigma->0) =      -13.88533268
  exchange ACFDT corr.  =        -0.00385241  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4235: real time      0.4249
    SETDIJ:  cpu time      0.7689: real time      0.7703
    TRIAL :  cpu time    255.7411: real time    256.7254
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1115: real time      0.1119
    --------------------------------------------
      LOOP:  cpu time    257.0477: real time    258.0351

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3199530E-04  (-0.3006877E-04)
 number of electron      15.0000000 magnetization      -0.0000174
 augmentation part       -0.0011185 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.51333486
  -Hartree energ DENC   =      -705.04653275
  -exchange      EXHF   =        33.32697759
  -V(xc)+E(xc)   XCENC  =       -83.53369161
  PAW double counting   =    101615.79123450  -101514.83788169
  entropy T*S    EENTRO =        -0.00190518
  eigenvalues    EBANDS =       -34.67890615
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88600651 eV

  energy without entropy =      -13.88410133  energy(sigma->0) =      -13.88537145
  exchange ACFDT corr.  =        -0.00384184  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4231: real time      0.4245
    SETDIJ:  cpu time      0.7701: real time      0.7714
    TRIAL :  cpu time    255.3235: real time    256.3131
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1116: real time      0.1120
    --------------------------------------------
      LOOP:  cpu time    256.6309: real time    257.6235

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2165497E-04  (-0.1566006E-04)
 number of electron      15.0000000 magnetization      -0.0000164
 augmentation part       -0.0011140 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.51333486
  -Hartree energ DENC   =      -705.09062003
  -exchange      EXHF   =        33.32713922
  -V(xc)+E(xc)   XCENC  =       -83.53362830
  PAW double counting   =    101624.43004008  -101523.47667624
  entropy T*S    EENTRO =        -0.00189571
  eigenvalues    EBANDS =       -34.63509683
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88602816 eV

  energy without entropy =      -13.88413246  energy(sigma->0) =      -13.88539626
  exchange ACFDT corr.  =        -0.00383021  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4227: real time      0.4241
    SETDIJ:  cpu time      0.7693: real time      0.7706
    TRIAL :  cpu time    254.6236: real time    255.6180
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1114: real time      0.1118
    --------------------------------------------
      LOOP:  cpu time    255.9296: real time    256.9271

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1245772E-04  (-0.1003772E-04)
 number of electron      15.0000000 magnetization      -0.0000155
 augmentation part       -0.0011095 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.51333486
  -Hartree energ DENC   =      -705.09126333
  -exchange      EXHF   =        33.32706227
  -V(xc)+E(xc)   XCENC  =       -83.53364944
  PAW double counting   =    101632.29282423  -101531.33942511
  entropy T*S    EENTRO =        -0.00189441
  eigenvalues    EBANDS =       -34.63441263
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88604062 eV

  energy without entropy =      -13.88414621  energy(sigma->0) =      -13.88540915
  exchange ACFDT corr.  =        -0.00382444  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4232: real time      0.4246
    SETDIJ:  cpu time      0.7705: real time      0.7718
    TRIAL :  cpu time    254.5104: real time    255.5076
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    255.1452: real time    256.1198
    CHARGE:  cpu time      0.1111: real time      0.1115
    --------------------------------------------
      LOOP:  cpu time    510.9632: real time    512.9381

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7354781E-05  (-0.5321163E-05)
 number of electron      15.0000000 magnetization      -0.0000145
 augmentation part       -0.0011060 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.51333486
  -Hartree energ DENC   =      -705.06296409
  -exchange      EXHF   =        33.32681851
  -V(xc)+E(xc)   XCENC  =       -83.53370497
  PAW double counting   =    101639.30515629  -101538.35175815
  entropy T*S    EENTRO =        -0.00189053
  eigenvalues    EBANDS =       -34.66249763
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88604798 eV

  energy without entropy =      -13.88415744  energy(sigma->0) =      -13.88541780
  exchange ACFDT corr.  =        -0.00382260  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0477


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8009       2 -69.7092       3 -69.7721       4 -69.7073       5 -69.8148
 
 
 
 E-fermi :   3.2719     XC(G=0):  -5.1120     alpha+bet : -8.9779

 Fermi energy:         3.2718508165

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8592      1.00000
      2      -9.9519      1.00000
      3      -8.5772      1.00000
      4      -6.6842      1.00000
      5      -4.2570      1.00000
      6      -1.5050      1.00000
      7       1.7381      1.00000
      8       4.6782     -0.00000
      9       5.3599     -0.00000
     10       7.9123     -0.00000
     11       8.0042     -0.00000
     12      11.8900      0.00000
     13      12.2032      0.00000
     14      16.1004      0.00000
     15      16.3192      0.00000
     16      16.6874      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6115      1.00000
      2      -9.7036      1.00000
      3      -8.3277      1.00000
      4      -6.4328      1.00000
      5      -4.0002      1.00000
      6      -1.2540      1.00000
      7       1.9925      1.00000
      8       4.8960     -0.00000
      9       5.5676     -0.00000
     10       8.1118     -0.00000
     11       8.2000     -0.00000
     12      12.0283      0.00000
     13      12.3068      0.00000
     14      12.8449      0.00000
     15      13.5966      0.00000
     16      14.2178      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6115      1.00000
      2      -9.7036      1.00000
      3      -8.3277      1.00000
      4      -6.4328      1.00000
      5      -4.0002      1.00000
      6      -1.2540      1.00000
      7       1.9925      1.00000
      8       4.8960     -0.00000
      9       5.5676     -0.00000
     10       8.1118     -0.00000
     11       8.2000     -0.00000
     12      12.0281      0.00000
     13      12.3068      0.00000
     14      12.8447      0.00000
     15      13.6045      0.00000
     16      14.3480      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6115      1.00000
      2      -9.7036      1.00000
      3      -8.3277      1.00000
      4      -6.4328      1.00000
      5      -4.0002      1.00000
      6      -1.2540      1.00000
      7       1.9925      1.00000
      8       4.8960     -0.00000
      9       5.5676     -0.00000
     10       8.1118     -0.00000
     11       8.2000     -0.00000
     12      12.0282      0.00000
     13      12.3066      0.00000
     14      12.8448      0.00000
     15      13.5986      0.00000
     16      14.5122      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8680      1.00000
      2      -8.9586      1.00000
      3      -7.5787      1.00000
      4      -5.6788      1.00000
      5      -3.2328      1.00000
      6      -0.5046      1.00000
      7       2.7293      1.00042
      8       5.5200     -0.00000
      9       6.1816     -0.00000
     10       8.4007     -0.00000
     11       8.7475      0.00000
     12       9.2860      0.00000
     13       9.7291      0.00000
     14      10.8021      0.00000
     15      12.3814      0.00000
     16      12.6657      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8680      1.00000
      2      -8.9586      1.00000
      3      -7.5787      1.00000
      4      -5.6788      1.00000
      5      -3.2328      1.00000
      6      -0.5046      1.00000
      7       2.7293      1.00042
      8       5.5200     -0.00000
      9       6.1816     -0.00000
     10       8.4007     -0.00000
     11       8.7475      0.00000
     12       9.2860      0.00000
     13       9.7290      0.00000
     14      10.8021      0.00000
     15      12.6120      0.00000
     16      12.8447      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8680      1.00000
      2      -8.9586      1.00000
      3      -7.5787      1.00000
      4      -5.6788      1.00000
      5      -3.2328      1.00000
      6      -0.5046      1.00000
      7       2.7293      1.00042
      8       5.5200     -0.00000
      9       6.1816     -0.00000
     10       8.4007     -0.00000
     11       8.7475      0.00000
     12       9.2860      0.00000
     13       9.7288      0.00000
     14      10.8021      0.00000
     15      12.3507      0.00000
     16      12.6388      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6280      1.00000
      2      -7.7154      1.00000
      3      -6.3292      1.00000
      4      -4.4237      1.00000
      5      -1.9663      1.00000
      6       0.7187      1.00000
      7       3.7450     -0.00209
      8       5.0388     -0.00000
      9       5.9540     -0.00000
     10       6.7242     -0.00000
     11       7.1823     -0.00000
     12       7.3294     -0.00000
     13       8.8301      0.00000
     14       9.7232      0.00000
     15       9.9667      0.00000
     16      11.4405      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6280      1.00000
      2      -7.7154      1.00000
      3      -6.3292      1.00000
      4      -4.4237      1.00000
      5      -1.9663      1.00000
      6       0.7187      1.00000
      7       3.7450     -0.00209
      8       5.0388     -0.00000
      9       5.9540     -0.00000
     10       6.7242     -0.00000
     11       7.1823     -0.00000
     12       7.3294     -0.00000
     13       8.8301      0.00000
     14       9.7208      0.00000
     15       9.9652      0.00000
     16      10.8690      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6280      1.00000
      2      -7.7154      1.00000
      3      -6.3292      1.00000
      4      -4.4237      1.00000
      5      -1.9663      1.00000
      6       0.7187      1.00000
      7       3.7450     -0.00209
      8       5.0388     -0.00000
      9       5.9540     -0.00000
     10       6.7242     -0.00000
     11       7.1823     -0.00000
     12       7.3294     -0.00000
     13       8.8301      0.00000
     14       9.7210      0.00000
     15       9.9652      0.00000
     16      10.8708      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8885      1.00000
      2      -5.9711      1.00000
      3      -4.5783      1.00000
      4      -2.6776      1.00000
      5      -0.2831      1.00000
      6       1.2235      1.00000
      7       2.0977      1.00000
      8       2.8618      1.00677
      9       3.7709     -0.00120
     10       5.4886     -0.00000
     11       5.7040     -0.00000
     12       7.7216     -0.00000
     13       8.2046     -0.00000
     14       8.6856     -0.00000
     15       9.9866      0.00000
     16      11.1777      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8885      1.00000
      2      -5.9711      1.00000
      3      -4.5783      1.00000
      4      -2.6776      1.00000
      5      -0.2831      1.00000
      6       1.2235      1.00000
      7       2.0977      1.00000
      8       2.8618      1.00676
      9       3.7709     -0.00120
     10       5.4886     -0.00000
     11       5.7040     -0.00000
     12       7.7216     -0.00000
     13       8.2050     -0.00000
     14       8.6856     -0.00000
     15      10.1555      0.00000
     16      11.0362      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8885      1.00000
      2      -5.9711      1.00000
      3      -4.5783      1.00000
      4      -2.6776      1.00000
      5      -0.2831      1.00000
      6       1.2235      1.00000
      7       2.0977      1.00000
      8       2.8618      1.00676
      9       3.7709     -0.00120
     10       5.4886     -0.00000
     11       5.7040     -0.00000
     12       7.7216     -0.00000
     13       8.2045     -0.00000
     14       8.6856     -0.00000
     15       9.9688      0.00000
     16      10.9420      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6455      1.00000
      2      -3.7257      1.00000
      3      -2.3467      1.00000
      4      -1.9118      1.00000
      5      -1.0786      1.00000
      6      -0.5144      1.00000
      7       0.5831      1.00000
      8       2.1887      1.00000
      9       2.6046      1.00001
     10       4.6564     -0.00000
     11       4.8794     -0.00000
     12       7.1652     -0.00000
     13       7.6242     -0.00000
     14       9.7889      0.00000
     15      10.0097      0.00000
     16      10.5086      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6455      1.00000
      2      -3.7257      1.00000
      3      -2.3467      1.00000
      4      -1.9119      1.00000
      5      -1.0786      1.00000
      6      -0.5144      1.00000
      7       0.5831      1.00000
      8       2.1887      1.00000
      9       2.6046      1.00001
     10       4.6564     -0.00000
     11       4.8794     -0.00000
     12       7.1652     -0.00000
     13       7.6242     -0.00000
     14       9.7812      0.00000
     15      10.0081      0.00000
     16      10.5120      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6455      1.00000
      2      -3.7257      1.00000
      3      -2.3467      1.00000
      4      -1.9118      1.00000
      5      -1.0786      1.00000
      6      -0.5144      1.00000
      7       0.5831      1.00000
      8       2.1887      1.00000
      9       2.6046      1.00001
     10       4.6564     -0.00000
     11       4.8794     -0.00000
     12       7.1652     -0.00000
     13       7.6242     -0.00000
     14       9.7827      0.00000
     15       9.9976      0.00000
     16      10.5114      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1159      1.00000
      2      -9.2070      1.00000
      3      -7.8284      1.00000
      4      -5.9301      1.00000
      5      -3.4881      1.00000
      6      -0.7536      1.00000
      7       2.4890      1.00000
      8       5.3208     -0.00000
      9       5.9796     -0.00000
     10       8.4916     -0.00000
     11       8.5546     -0.00000
     12      11.0231      0.00000
     13      11.0456      0.00000
     14      11.5670      0.00000
     15      11.7180      0.00000
     16      12.6413      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1159      1.00000
      2      -9.2070      1.00000
      3      -7.8284      1.00000
      4      -5.9301      1.00000
      5      -3.4881      1.00000
      6      -0.7536      1.00000
      7       2.4890      1.00000
      8       5.3208     -0.00000
      9       5.9796     -0.00000
     10       8.4916     -0.00000
     11       8.5546     -0.00000
     12      11.0156      0.00000
     13      11.0501      0.00000
     14      11.5426      0.00000
     15      11.7544      0.00000
     16      12.6005      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1159      1.00000
      2      -9.2070      1.00000
      3      -7.8284      1.00000
      4      -5.9301      1.00000
      5      -3.4881      1.00000
      6      -0.7536      1.00000
      7       2.4890      1.00000
      8       5.3208     -0.00000
      9       5.9796     -0.00000
     10       8.4916     -0.00000
     11       8.5546     -0.00000
     12      11.0161      0.00000
     13      11.0489      0.00000
     14      11.5454      0.00000
     15      11.7203      0.00000
     16      12.6178      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1242      1.00000
      2      -8.2129      1.00000
      3      -6.8292      1.00000
      4      -4.9255      1.00000
      5      -2.4705      1.00000
      6       0.2369      1.00000
      7       3.4180      0.03077
      8       6.0098     -0.00000
      9       6.7311     -0.00000
     10       7.3143     -0.00000
     11       7.9043     -0.00000
     12       8.9768      0.00000
     13       9.1620      0.00000
     14       9.5922      0.00000
     15       9.8267      0.00000
     16      10.2614      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1242      1.00000
      2      -8.2129      1.00000
      3      -6.8292      1.00000
      4      -4.9255      1.00000
      5      -2.4705      1.00000
      6       0.2369      1.00000
      7       3.4180      0.03077
      8       6.0098     -0.00000
      9       6.7311     -0.00000
     10       7.3143     -0.00000
     11       7.9043     -0.00000
     12       8.9766      0.00000
     13       9.1617      0.00000
     14       9.5949      0.00000
     15       9.8198      0.00000
     16      10.2636      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1242      1.00000
      2      -8.2129      1.00000
      3      -6.8292      1.00000
      4      -4.9255      1.00000
      5      -2.4705      1.00000
      6       0.2369      1.00000
      7       3.4180      0.03076
      8       6.0098     -0.00000
      9       6.7311     -0.00000
     10       7.3143     -0.00000
     11       7.9043     -0.00000
     12       8.9767      0.00000
     13       9.1619      0.00000
     14       9.5926      0.00000
     15       9.8272      0.00000
     16      10.2930      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1242      1.00000
      2      -8.2129      1.00000
      3      -6.8292      1.00000
      4      -4.9255      1.00000
      5      -2.4705      1.00000
      6       0.2369      1.00000
      7       3.4180      0.03076
      8       6.0098     -0.00000
      9       6.7311     -0.00000
     10       7.3143     -0.00000
     11       7.9043     -0.00000
     12       8.9764      0.00000
     13       9.1616      0.00000
     14       9.5931      0.00000
     15       9.8216      0.00000
     16      10.2600      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1242      1.00000
      2      -8.2129      1.00000
      3      -6.8292      1.00000
      4      -4.9255      1.00000
      5      -2.4705      1.00000
      6       0.2369      1.00000
      7       3.4180      0.03076
      8       6.0098     -0.00000
      9       6.7311     -0.00000
     10       7.3143     -0.00000
     11       7.9043     -0.00000
     12       8.9776      0.00000
     13       9.1624      0.00000
     14       9.5945      0.00000
     15       9.8199      0.00000
     16      10.3049      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1242      1.00000
      2      -8.2129      1.00000
      3      -6.8292      1.00000
      4      -4.9255      1.00000
      5      -2.4705      1.00000
      6       0.2369      1.00000
      7       3.4180      0.03077
      8       6.0098     -0.00000
      9       6.7311     -0.00000
     10       7.3143     -0.00000
     11       7.9043     -0.00000
     12       8.9766      0.00000
     13       9.1616      0.00000
     14       9.5923      0.00000
     15       9.8221      0.00000
     16      10.2625      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6344      1.00000
      2      -6.7193      1.00000
      3      -5.3287      1.00000
      4      -3.4231      1.00000
      5      -0.9746      1.00000
      6       1.6267      1.00000
      7       3.2125      0.73981
      8       4.2119     -0.00000
      9       5.1155     -0.00000
     10       5.6049     -0.00000
     11       7.1882     -0.00000
     12       7.5117     -0.00000
     13       8.0469     -0.00000
     14       8.5236     -0.00000
     15       9.0256      0.00000
     16       9.6428      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6344      1.00000
      2      -6.7193      1.00000
      3      -5.3287      1.00000
      4      -3.4231      1.00000
      5      -0.9746      1.00000
      6       1.6267      1.00000
      7       3.2125      0.73982
      8       4.2119     -0.00000
      9       5.1155     -0.00000
     10       5.6049     -0.00000
     11       7.1882     -0.00000
     12       7.5117     -0.00000
     13       8.0461     -0.00000
     14       8.5203     -0.00000
     15       9.0260      0.00000
     16       9.6317      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6344      1.00000
      2      -6.7193      1.00000
      3      -5.3287      1.00000
      4      -3.4231      1.00000
      5      -0.9746      1.00000
      6       1.6267      1.00000
      7       3.2125      0.73980
      8       4.2119     -0.00000
      9       5.1155     -0.00000
     10       5.6049     -0.00000
     11       7.1882     -0.00000
     12       7.5117     -0.00000
     13       8.0456     -0.00000
     14       8.5219     -0.00000
     15       9.0292      0.00000
     16       9.6338      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6344      1.00000
      2      -6.7193      1.00000
      3      -5.3287      1.00000
      4      -3.4231      1.00000
      5      -0.9746      1.00000
      6       1.6267      1.00000
      7       3.2125      0.73981
      8       4.2119     -0.00000
      9       5.1155     -0.00000
     10       5.6049     -0.00000
     11       7.1882     -0.00000
     12       7.5117     -0.00000
     13       8.0461     -0.00000
     14       8.5213     -0.00000
     15       9.0295      0.00000
     16       9.6329      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6344      1.00000
      2      -6.7193      1.00000
      3      -5.3287      1.00000
      4      -3.4231      1.00000
      5      -0.9746      1.00000
      6       1.6267      1.00000
      7       3.2125      0.73979
      8       4.2119     -0.00000
      9       5.1155     -0.00000
     10       5.6049     -0.00000
     11       7.1882     -0.00000
     12       7.5117     -0.00000
     13       8.0457     -0.00000
     14       8.5212     -0.00000
     15       9.0248      0.00000
     16       9.7042      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6344      1.00000
      2      -6.7193      1.00000
      3      -5.3287      1.00000
      4      -3.4231      1.00000
      5      -0.9746      1.00000
      6       1.6267      1.00000
      7       3.2125      0.73983
      8       4.2119     -0.00000
      9       5.1155     -0.00000
     10       5.6049     -0.00000
     11       7.1882     -0.00000
     12       7.5117     -0.00000
     13       8.0455     -0.00000
     14       8.5201     -0.00000
     15       9.0286      0.00000
     16       9.9330      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6424      1.00000
      2      -4.7231      1.00000
      3      -3.3306      1.00000
      4      -1.4620      1.00000
      5      -0.2177      1.00000
      6       0.4589      1.00000
      7       1.3283      1.00000
      8       2.4103      1.00000
      9       3.7931     -0.00071
     10       4.1230     -0.00000
     11       6.2521     -0.00000
     12       6.7028     -0.00000
     13       7.7281     -0.00000
     14       8.5160     -0.00000
     15       9.0506      0.00000
     16       9.7069      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6424      1.00000
      2      -4.7231      1.00000
      3      -3.3306      1.00000
      4      -1.4620      1.00000
      5      -0.2177      1.00000
      6       0.4589      1.00000
      7       1.3283      1.00000
      8       2.4103      1.00000
      9       3.7931     -0.00071
     10       4.1230     -0.00000
     11       6.2521     -0.00000
     12       6.7028     -0.00000
     13       7.7281     -0.00000
     14       8.4729     -0.00000
     15       9.2492      0.00000
     16       9.7308      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6424      1.00000
      2      -4.7231      1.00000
      3      -3.3306      1.00000
      4      -1.4620      1.00000
      5      -0.2177      1.00000
      6       0.4589      1.00000
      7       1.3283      1.00000
      8       2.4103      1.00000
      9       3.7931     -0.00071
     10       4.1230     -0.00000
     11       6.2521     -0.00000
     12       6.7028     -0.00000
     13       7.7396     -0.00000
     14       8.4557     -0.00000
     15       8.9247      0.00000
     16       9.5205      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6424      1.00000
      2      -4.7231      1.00000
      3      -3.3306      1.00000
      4      -1.4620      1.00000
      5      -0.2177      1.00000
      6       0.4589      1.00000
      7       1.3283      1.00000
      8       2.4103      1.00000
      9       3.7931     -0.00071
     10       4.1230     -0.00000
     11       6.2521     -0.00000
     12       6.7028     -0.00000
     13       7.7324     -0.00000
     14       8.5139     -0.00000
     15       8.9228      0.00000
     16       9.6495      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6424      1.00000
      2      -4.7231      1.00000
      3      -3.3306      1.00000
      4      -1.4620      1.00000
      5      -0.2177      1.00000
      6       0.4589      1.00000
      7       1.3283      1.00000
      8       2.4103      1.00000
      9       3.7931     -0.00071
     10       4.1230     -0.00000
     11       6.2521     -0.00000
     12       6.7028     -0.00000
     13       7.7277     -0.00000
     14       8.6183     -0.00000
     15       9.3295      0.00000
     16       9.6544      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6424      1.00000
      2      -4.7231      1.00000
      3      -3.3306      1.00000
      4      -1.4620      1.00000
      5      -0.2177      1.00000
      6       0.4589      1.00000
      7       1.3283      1.00000
      8       2.4103      1.00000
      9       3.7931     -0.00071
     10       4.1230     -0.00000
     11       6.2521     -0.00000
     12       6.7028     -0.00000
     13       7.7311     -0.00000
     14       8.4569     -0.00000
     15       8.9356      0.00000
     16       9.4722      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1640      1.00000
      2      -3.1340      1.00000
      3      -2.2483      1.00000
      4      -2.2285      1.00000
      5      -1.0914      1.00000
      6      -0.6913      1.00000
      7       0.8534      1.00000
      8       1.6118      1.00000
      9       3.5861     -0.02442
     10       3.7299     -0.00282
     11       5.8373     -0.00000
     12       6.2184     -0.00000
     13       7.4030     -0.00000
     14       8.1695     -0.00000
     15       9.0102      0.00000
     16       9.4088      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1640      1.00000
      2      -3.1340      1.00000
      3      -2.2482      1.00000
      4      -2.2285      1.00000
      5      -1.0914      1.00000
      6      -0.6913      1.00000
      7       0.8534      1.00000
      8       1.6118      1.00000
      9       3.5861     -0.02442
     10       3.7299     -0.00282
     11       5.8373     -0.00000
     12       6.2184     -0.00000
     13       7.4030     -0.00000
     14       8.1690     -0.00000
     15       8.9916      0.00000
     16       9.2829      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1640      1.00000
      2      -3.1340      1.00000
      3      -2.2482      1.00000
      4      -2.2285      1.00000
      5      -1.0914      1.00000
      6      -0.6913      1.00000
      7       0.8534      1.00000
      8       1.6118      1.00000
      9       3.5861     -0.02442
     10       3.7299     -0.00282
     11       5.8373     -0.00000
     12       6.2184     -0.00000
     13       7.4030     -0.00000
     14       8.1687     -0.00000
     15       8.9933      0.00000
     16       9.2990      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8828      1.00000
      2      -6.9686      1.00000
      3      -5.5789      1.00000
      4      -3.6731      1.00000
      5      -1.2179      1.00000
      6       1.4367      1.00000
      7       4.3240     -0.00000
      8       5.4916     -0.00000
      9       5.8748     -0.00000
     10       6.4860     -0.00000
     11       6.7772     -0.00000
     12       7.3099     -0.00000
     13       7.7821     -0.00000
     14       7.8928     -0.00000
     15       8.0202     -0.00000
     16       9.5226      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8828      1.00000
      2      -6.9686      1.00000
      3      -5.5789      1.00000
      4      -3.6731      1.00000
      5      -1.2179      1.00000
      6       1.4367      1.00000
      7       4.3240     -0.00000
      8       5.4916     -0.00000
      9       5.8748     -0.00000
     10       6.4860     -0.00000
     11       6.7772     -0.00000
     12       7.3099     -0.00000
     13       7.7825     -0.00000
     14       7.8925     -0.00000
     15       8.0201     -0.00000
     16       9.7443      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8828      1.00000
      2      -6.9686      1.00000
      3      -5.5789      1.00000
      4      -3.6731      1.00000
      5      -1.2179      1.00000
      6       1.4367      1.00000
      7       4.3240     -0.00000
      8       5.4917     -0.00000
      9       5.8748     -0.00000
     10       6.4860     -0.00000
     11       6.7772     -0.00000
     12       7.3100     -0.00000
     13       7.7831     -0.00000
     14       7.8933     -0.00000
     15       8.0204     -0.00000
     16       9.5456      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1401      1.00000
      2      -5.2226      1.00000
      3      -3.8282      1.00000
      4      -1.9363      1.00000
      5       0.4313      1.00000
      6       1.9496      1.00000
      7       2.7771      1.00130
      8       3.5171     -0.03546
      9       4.4345     -0.00000
     10       4.6373     -0.00000
     11       5.4892     -0.00000
     12       6.0825     -0.00000
     13       6.6323     -0.00000
     14       7.1797     -0.00000
     15       8.6813      0.00000
     16       9.0712      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1401      1.00000
      2      -5.2226      1.00000
      3      -3.8282      1.00000
      4      -1.9363      1.00000
      5       0.4313      1.00000
      6       1.9496      1.00000
      7       2.7771      1.00130
      8       3.5171     -0.03546
      9       4.4345     -0.00000
     10       4.6373     -0.00000
     11       5.4892     -0.00000
     12       6.0825     -0.00000
     13       6.6327     -0.00000
     14       7.1661     -0.00000
     15       8.5940     -0.00000
     16       8.9122      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1401      1.00000
      2      -5.2226      1.00000
      3      -3.8282      1.00000
      4      -1.9363      1.00000
      5       0.4313      1.00000
      6       1.9496      1.00000
      7       2.7771      1.00130
      8       3.5171     -0.03546
      9       4.4345     -0.00000
     10       4.6373     -0.00000
     11       5.4892     -0.00000
     12       6.0825     -0.00000
     13       6.6325     -0.00000
     14       7.1661     -0.00000
     15       8.5077     -0.00000
     16       8.8341      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1401      1.00000
      2      -5.2226      1.00000
      3      -3.8282      1.00000
      4      -1.9363      1.00000
      5       0.4313      1.00000
      6       1.9496      1.00000
      7       2.7771      1.00130
      8       3.5172     -0.03546
      9       4.4345     -0.00000
     10       4.6373     -0.00000
     11       5.4892     -0.00000
     12       6.0825     -0.00000
     13       6.6319     -0.00000
     14       7.1711     -0.00000
     15       8.5673     -0.00000
     16       8.9107      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1401      1.00000
      2      -5.2226      1.00000
      3      -3.8282      1.00000
      4      -1.9363      1.00000
      5       0.4313      1.00000
      6       1.9496      1.00000
      7       2.7771      1.00130
      8       3.5171     -0.03546
      9       4.4345     -0.00000
     10       4.6373     -0.00000
     11       5.4892     -0.00000
     12       6.0825     -0.00000
     13       6.6324     -0.00000
     14       7.1676     -0.00000
     15       8.4930     -0.00000
     16       9.0856      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1401      1.00000
      2      -5.2226      1.00000
      3      -3.8282      1.00000
      4      -1.9363      1.00000
      5       0.4313      1.00000
      6       1.9496      1.00000
      7       2.7771      1.00130
      8       3.5171     -0.03546
      9       4.4345     -0.00000
     10       4.6373     -0.00000
     11       5.4892     -0.00000
     12       6.0825     -0.00000
     13       6.6321     -0.00000
     14       7.1664     -0.00000
     15       8.7253      0.00000
     16       9.2097      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8931      1.00000
      2      -2.9782      1.00000
      3      -1.6047      1.00000
      4      -1.1609      1.00000
      5      -0.3458      1.00000
      6       0.2021      1.00000
      7       1.3093      1.00000
      8       2.8120      1.00270
      9       3.1947      0.80104
     10       4.1196     -0.00000
     11       4.8139     -0.00000
     12       5.6193     -0.00000
     13       5.8825     -0.00000
     14       6.7778     -0.00000
     15       7.9460     -0.00000
     16       8.3482     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8931      1.00000
      2      -2.9782      1.00000
      3      -1.6047      1.00000
      4      -1.1609      1.00000
      5      -0.3458      1.00000
      6       0.2022      1.00000
      7       1.3093      1.00000
      8       2.8120      1.00270
      9       3.1947      0.80100
     10       4.1196     -0.00000
     11       4.8139     -0.00000
     12       5.6193     -0.00000
     13       5.8825     -0.00000
     14       6.7775     -0.00000
     15       7.9656     -0.00000
     16       8.3654     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8931      1.00000
      2      -2.9782      1.00000
      3      -1.6047      1.00000
      4      -1.1609      1.00000
      5      -0.3458      1.00000
      6       0.2021      1.00000
      7       1.3093      1.00000
      8       2.8120      1.00270
      9       3.1947      0.80108
     10       4.1196     -0.00000
     11       4.8139     -0.00000
     12       5.6193     -0.00000
     13       5.8825     -0.00000
     14       6.7776     -0.00000
     15       7.9313     -0.00000
     16       8.3983     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8931      1.00000
      2      -2.9782      1.00000
      3      -1.6047      1.00000
      4      -1.1609      1.00000
      5      -0.3458      1.00000
      6       0.2021      1.00000
      7       1.3093      1.00000
      8       2.8120      1.00270
      9       3.1947      0.80104
     10       4.1196     -0.00000
     11       4.8139     -0.00000
     12       5.6193     -0.00000
     13       5.8826     -0.00000
     14       6.7776     -0.00000
     15       7.9534     -0.00000
     16       8.3603     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8931      1.00000
      2      -2.9782      1.00000
      3      -1.6047      1.00000
      4      -1.1609      1.00000
      5      -0.3458      1.00000
      6       0.2021      1.00000
      7       1.3093      1.00000
      8       2.8120      1.00270
      9       3.1947      0.80108
     10       4.1196     -0.00000
     11       4.8139     -0.00000
     12       5.6193     -0.00000
     13       5.8825     -0.00000
     14       6.7776     -0.00000
     15       8.1264     -0.00000
     16       8.3019     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8931      1.00000
      2      -2.9782      1.00000
      3      -1.6047      1.00000
      4      -1.1609      1.00000
      5      -0.3458      1.00000
      6       0.2022      1.00000
      7       1.3093      1.00000
      8       2.8120      1.00270
      9       3.1947      0.80100
     10       4.1196     -0.00000
     11       4.8139     -0.00000
     12       5.6193     -0.00000
     13       5.8825     -0.00000
     14       6.7777     -0.00000
     15       7.9435     -0.00000
     16       8.4210     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1412      1.00000
      2      -3.2262      1.00000
      3      -1.8410      1.00000
      4      -0.0317      1.00000
      5       1.2547      1.00000
      6       1.2623      1.00000
      7       1.7401      1.00000
      8       2.1686      1.00000
      9       2.9106      1.01418
     10       3.4297      0.01343
     11       4.2002     -0.00000
     12       5.3062     -0.00000
     13       5.3824     -0.00000
     14       6.0469     -0.00000
     15       7.8653     -0.00000
     16       8.2119     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1412      1.00000
      2      -3.2262      1.00000
      3      -1.8410      1.00000
      4      -0.0317      1.00000
      5       1.2547      1.00000
      6       1.2623      1.00000
      7       1.7401      1.00000
      8       2.1686      1.00000
      9       2.9106      1.01418
     10       3.4297      0.01348
     11       4.2002     -0.00000
     12       5.3062     -0.00000
     13       5.3824     -0.00000
     14       6.0469     -0.00000
     15       7.8971     -0.00000
     16       7.9711     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1412      1.00000
      2      -3.2262      1.00000
      3      -1.8410      1.00000
      4      -0.0317      1.00000
      5       1.2547      1.00000
      6       1.2623      1.00000
      7       1.7401      1.00000
      8       2.1686      1.00000
      9       2.9106      1.01418
     10       3.4297      0.01346
     11       4.2002     -0.00000
     12       5.3062     -0.00000
     13       5.3824     -0.00000
     14       6.0469     -0.00000
     15       7.8980     -0.00000
     16       7.9911     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6635      1.00000
      2      -1.6315      1.00000
      3      -0.7668      1.00000
      4      -0.7474      1.00000
      5       0.3575      1.00000
      6       0.7348      1.00000
      7       1.0507      1.00000
      8       1.7725      1.00000
      9       2.3386      1.00000
     10       2.6000      1.00001
     11       3.9189     -0.00002
     12       5.2099     -0.00000
     13       5.4205     -0.00000
     14       5.6257     -0.00000
     15       7.3066     -0.00000
     16       7.6340     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6635      1.00000
      2      -1.6315      1.00000
      3      -0.7668      1.00000
      4      -0.7474      1.00000
      5       0.3575      1.00000
      6       0.7348      1.00000
      7       1.0507      1.00000
      8       1.7725      1.00000
      9       2.3385      1.00000
     10       2.6000      1.00001
     11       3.9190     -0.00002
     12       5.2099     -0.00000
     13       5.4205     -0.00000
     14       5.6257     -0.00000
     15       7.3274     -0.00000
     16       7.7052     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6635      1.00000
      2      -1.6315      1.00000
      3      -0.7668      1.00000
      4      -0.7474      1.00000
      5       0.3575      1.00000
      6       0.7348      1.00000
      7       1.0507      1.00000
      8       1.7725      1.00000
      9       2.3386      1.00000
     10       2.6000      1.00001
     11       3.9189     -0.00002
     12       5.2099     -0.00000
     13       5.4205     -0.00000
     14       5.6257     -0.00000
     15       7.3051     -0.00000
     16       7.6756     -0.00000
 Fermi energy:         3.2718508165

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8593      1.00000
      2      -9.9519      1.00000
      3      -8.5773      1.00000
      4      -6.6843      1.00000
      5      -4.2570      1.00000
      6      -1.5050      1.00000
      7       1.7380      1.00000
      8       4.6782     -0.00000
      9       5.3599     -0.00000
     10       7.9123     -0.00000
     11       8.0043     -0.00000
     12      11.8900      0.00000
     13      12.2032      0.00000
     14      16.1102      0.00000
     15      16.2646      0.00000
     16      16.6842      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6115      1.00000
      2      -9.7036      1.00000
      3      -8.3277      1.00000
      4      -6.4328      1.00000
      5      -4.0002      1.00000
      6      -1.2540      1.00000
      7       1.9925      1.00000
      8       4.8960     -0.00000
      9       5.5676     -0.00000
     10       8.1118     -0.00000
     11       8.2000     -0.00000
     12      12.0282      0.00000
     13      12.3070      0.00000
     14      12.8449      0.00000
     15      13.5981      0.00000
     16      14.4244      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6115      1.00000
      2      -9.7036      1.00000
      3      -8.3277      1.00000
      4      -6.4328      1.00000
      5      -4.0002      1.00000
      6      -1.2540      1.00000
      7       1.9925      1.00000
      8       4.8960     -0.00000
      9       5.5676     -0.00000
     10       8.1118     -0.00000
     11       8.2000     -0.00000
     12      12.0282      0.00000
     13      12.3070      0.00000
     14      12.8449      0.00000
     15      13.5962      0.00000
     16      14.4102      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6115      1.00000
      2      -9.7036      1.00000
      3      -8.3277      1.00000
      4      -6.4328      1.00000
      5      -4.0002      1.00000
      6      -1.2540      1.00000
      7       1.9925      1.00000
      8       4.8960     -0.00000
      9       5.5676     -0.00000
     10       8.1118     -0.00000
     11       8.2000     -0.00000
     12      12.0283      0.00000
     13      12.3067      0.00000
     14      12.8448      0.00000
     15      13.5981      0.00000
     16      14.4010      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8681      1.00000
      2      -8.9586      1.00000
      3      -7.5787      1.00000
      4      -5.6788      1.00000
      5      -3.2328      1.00000
      6      -0.5046      1.00000
      7       2.7292      1.00042
      8       5.5200     -0.00000
      9       6.1816     -0.00000
     10       8.4007     -0.00000
     11       8.7475      0.00000
     12       9.2859      0.00000
     13       9.7287      0.00000
     14      10.8021      0.00000
     15      12.3303      0.00000
     16      12.7439      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8681      1.00000
      2      -8.9586      1.00000
      3      -7.5787      1.00000
      4      -5.6788      1.00000
      5      -3.2328      1.00000
      6      -0.5046      1.00000
      7       2.7292      1.00042
      8       5.5200     -0.00000
      9       6.1816     -0.00000
     10       8.4007     -0.00000
     11       8.7475      0.00000
     12       9.2859      0.00000
     13       9.7288      0.00000
     14      10.8020      0.00000
     15      12.3364      0.00000
     16      12.6369      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8681      1.00000
      2      -8.9586      1.00000
      3      -7.5787      1.00000
      4      -5.6788      1.00000
      5      -3.2328      1.00000
      6      -0.5046      1.00000
      7       2.7292      1.00042
      8       5.5200     -0.00000
      9       6.1816     -0.00000
     10       8.4006     -0.00000
     11       8.7475      0.00000
     12       9.2860      0.00000
     13       9.7288      0.00000
     14      10.8020      0.00000
     15      12.3464      0.00000
     16      12.6340      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6280      1.00000
      2      -7.7154      1.00000
      3      -6.3292      1.00000
      4      -4.4237      1.00000
      5      -1.9663      1.00000
      6       0.7187      1.00000
      7       3.7450     -0.00209
      8       5.0388     -0.00000
      9       5.9540     -0.00000
     10       6.7242     -0.00000
     11       7.1822     -0.00000
     12       7.3294     -0.00000
     13       8.8301      0.00000
     14       9.7205      0.00000
     15       9.9645      0.00000
     16      10.8809      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6280      1.00000
      2      -7.7154      1.00000
      3      -6.3292      1.00000
      4      -4.4237      1.00000
      5      -1.9663      1.00000
      6       0.7187      1.00000
      7       3.7450     -0.00209
      8       5.0388     -0.00000
      9       5.9540     -0.00000
     10       6.7242     -0.00000
     11       7.1822     -0.00000
     12       7.3294     -0.00000
     13       8.8301      0.00000
     14       9.7207      0.00000
     15       9.9653      0.00000
     16      10.8686      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6280      1.00000
      2      -7.7154      1.00000
      3      -6.3292      1.00000
      4      -4.4237      1.00000
      5      -1.9663      1.00000
      6       0.7187      1.00000
      7       3.7450     -0.00209
      8       5.0388     -0.00000
      9       5.9540     -0.00000
     10       6.7242     -0.00000
     11       7.1822     -0.00000
     12       7.3294     -0.00000
     13       8.8301      0.00000
     14       9.7213      0.00000
     15       9.9651      0.00000
     16      10.8700      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8885      1.00000
      2      -5.9711      1.00000
      3      -4.5783      1.00000
      4      -2.6776      1.00000
      5      -0.2831      1.00000
      6       1.2235      1.00000
      7       2.0977      1.00000
      8       2.8618      1.00676
      9       3.7709     -0.00120
     10       5.4886     -0.00000
     11       5.7039     -0.00000
     12       7.7216     -0.00000
     13       8.2046     -0.00000
     14       8.6860     -0.00000
     15       9.9688      0.00000
     16      10.9492      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8885      1.00000
      2      -5.9711      1.00000
      3      -4.5783      1.00000
      4      -2.6776      1.00000
      5      -0.2831      1.00000
      6       1.2235      1.00000
      7       2.0977      1.00000
      8       2.8618      1.00676
      9       3.7709     -0.00120
     10       5.4886     -0.00000
     11       5.7039     -0.00000
     12       7.7216     -0.00000
     13       8.2045     -0.00000
     14       8.6856     -0.00000
     15       9.9703      0.00000
     16      10.9713      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8885      1.00000
      2      -5.9711      1.00000
      3      -4.5783      1.00000
      4      -2.6776      1.00000
      5      -0.2831      1.00000
      6       1.2235      1.00000
      7       2.0977      1.00000
      8       2.8618      1.00676
      9       3.7709     -0.00120
     10       5.4886     -0.00000
     11       5.7039     -0.00000
     12       7.7216     -0.00000
     13       8.2048     -0.00000
     14       8.6861     -0.00000
     15       9.9699      0.00000
     16      10.9619      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6455      1.00000
      2      -3.7258      1.00000
      3      -2.3468      1.00000
      4      -1.9119      1.00000
      5      -1.0786      1.00000
      6      -0.5144      1.00000
      7       0.5831      1.00000
      8       2.1887      1.00000
      9       2.6046      1.00001
     10       4.6564     -0.00000
     11       4.8794     -0.00000
     12       7.1652     -0.00000
     13       7.6242     -0.00000
     14       9.7841      0.00000
     15      10.0206      0.00000
     16      10.5116      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6455      1.00000
      2      -3.7258      1.00000
      3      -2.3468      1.00000
      4      -1.9119      1.00000
      5      -1.0786      1.00000
      6      -0.5144      1.00000
      7       0.5831      1.00000
      8       2.1887      1.00000
      9       2.6046      1.00001
     10       4.6564     -0.00000
     11       4.8794     -0.00000
     12       7.1652     -0.00000
     13       7.6242     -0.00000
     14       9.8460      0.00000
     15      10.1744      0.00000
     16      10.4494      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6455      1.00000
      2      -3.7258      1.00000
      3      -2.3468      1.00000
      4      -1.9119      1.00000
      5      -1.0786      1.00000
      6      -0.5144      1.00000
      7       0.5831      1.00000
      8       2.1887      1.00000
      9       2.6046      1.00001
     10       4.6564     -0.00000
     11       4.8794     -0.00000
     12       7.1652     -0.00000
     13       7.6242     -0.00000
     14       9.7859      0.00000
     15       9.9970      0.00000
     16      10.5091      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1159      1.00000
      2      -9.2070      1.00000
      3      -7.8284      1.00000
      4      -5.9301      1.00000
      5      -3.4881      1.00000
      6      -0.7536      1.00000
      7       2.4890      1.00000
      8       5.3208     -0.00000
      9       5.9796     -0.00000
     10       8.4916     -0.00000
     11       8.5546     -0.00000
     12      11.0160      0.00000
     13      11.0526      0.00000
     14      11.5454      0.00000
     15      11.7483      0.00000
     16      12.5920      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1159      1.00000
      2      -9.2070      1.00000
      3      -7.8284      1.00000
      4      -5.9301      1.00000
      5      -3.4881      1.00000
      6      -0.7536      1.00000
      7       2.4890      1.00000
      8       5.3208     -0.00000
      9       5.9796     -0.00000
     10       8.4916     -0.00000
     11       8.5546     -0.00000
     12      11.0140      0.00000
     13      11.0482      0.00000
     14      11.5499      0.00000
     15      11.6762      0.00000
     16      12.5917      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1159      1.00000
      2      -9.2070      1.00000
      3      -7.8284      1.00000
      4      -5.9301      1.00000
      5      -3.4881      1.00000
      6      -0.7536      1.00000
      7       2.4890      1.00000
      8       5.3208     -0.00000
      9       5.9796     -0.00000
     10       8.4916     -0.00000
     11       8.5546     -0.00000
     12      11.0150      0.00000
     13      11.0485      0.00000
     14      11.5449      0.00000
     15      11.7322      0.00000
     16      12.5866      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1242      1.00000
      2      -8.2129      1.00000
      3      -6.8292      1.00000
      4      -4.9255      1.00000
      5      -2.4705      1.00000
      6       0.2369      1.00000
      7       3.4180      0.03080
      8       6.0098     -0.00000
      9       6.7311     -0.00000
     10       7.3143     -0.00000
     11       7.9043     -0.00000
     12       8.9768      0.00000
     13       9.1625      0.00000
     14       9.5927      0.00000
     15       9.8200      0.00000
     16      10.4182      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1242      1.00000
      2      -8.2129      1.00000
      3      -6.8292      1.00000
      4      -4.9255      1.00000
      5      -2.4705      1.00000
      6       0.2369      1.00000
      7       3.4180      0.03080
      8       6.0098     -0.00000
      9       6.7311     -0.00000
     10       7.3143     -0.00000
     11       7.9043     -0.00000
     12       8.9778      0.00000
     13       9.1677      0.00000
     14       9.5956      0.00000
     15       9.8334      0.00000
     16      10.4573      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1242      1.00000
      2      -8.2129      1.00000
      3      -6.8292      1.00000
      4      -4.9255      1.00000
      5      -2.4705      1.00000
      6       0.2369      1.00000
      7       3.4180      0.03081
      8       6.0098     -0.00000
      9       6.7311     -0.00000
     10       7.3143     -0.00000
     11       7.9043     -0.00000
     12       8.9767      0.00000
     13       9.1626      0.00000
     14       9.5936      0.00000
     15       9.8209      0.00000
     16      10.2915      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1242      1.00000
      2      -8.2129      1.00000
      3      -6.8292      1.00000
      4      -4.9255      1.00000
      5      -2.4705      1.00000
      6       0.2369      1.00000
      7       3.4180      0.03080
      8       6.0098     -0.00000
      9       6.7311     -0.00000
     10       7.3143     -0.00000
     11       7.9043     -0.00000
     12       8.9766      0.00000
     13       9.1627      0.00000
     14       9.5926      0.00000
     15       9.8212      0.00000
     16      10.2698      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1242      1.00000
      2      -8.2129      1.00000
      3      -6.8292      1.00000
      4      -4.9255      1.00000
      5      -2.4705      1.00000
      6       0.2369      1.00000
      7       3.4180      0.03080
      8       6.0098     -0.00000
      9       6.7311     -0.00000
     10       7.3143     -0.00000
     11       7.9043     -0.00000
     12       8.9764      0.00000
     13       9.1615      0.00000
     14       9.5918      0.00000
     15       9.8220      0.00000
     16      10.2560      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1242      1.00000
      2      -8.2129      1.00000
      3      -6.8292      1.00000
      4      -4.9255      1.00000
      5      -2.4705      1.00000
      6       0.2369      1.00000
      7       3.4180      0.03080
      8       6.0098     -0.00000
      9       6.7311     -0.00000
     10       7.3143     -0.00000
     11       7.9043     -0.00000
     12       8.9764      0.00000
     13       9.1617      0.00000
     14       9.5921      0.00000
     15       9.8208      0.00000
     16      10.2652      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6344      1.00000
      2      -6.7193      1.00000
      3      -5.3287      1.00000
      4      -3.4231      1.00000
      5      -0.9746      1.00000
      6       1.6267      1.00000
      7       3.2125      0.73988
      8       4.2119     -0.00000
      9       5.1155     -0.00000
     10       5.6049     -0.00000
     11       7.1882     -0.00000
     12       7.5117     -0.00000
     13       8.0460     -0.00000
     14       8.5224     -0.00000
     15       9.0254      0.00000
     16       9.6423      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6344      1.00000
      2      -6.7193      1.00000
      3      -5.3287      1.00000
      4      -3.4231      1.00000
      5      -0.9746      1.00000
      6       1.6267      1.00000
      7       3.2125      0.73989
      8       4.2119     -0.00000
      9       5.1155     -0.00000
     10       5.6049     -0.00000
     11       7.1882     -0.00000
     12       7.5117     -0.00000
     13       8.0454     -0.00000
     14       8.5212     -0.00000
     15       9.0251      0.00000
     16       9.7170      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6344      1.00000
      2      -6.7193      1.00000
      3      -5.3287      1.00000
      4      -3.4231      1.00000
      5      -0.9746      1.00000
      6       1.6267      1.00000
      7       3.2125      0.73989
      8       4.2119     -0.00000
      9       5.1155     -0.00000
     10       5.6049     -0.00000
     11       7.1882     -0.00000
     12       7.5117     -0.00000
     13       8.0455     -0.00000
     14       8.5232     -0.00000
     15       9.0257      0.00000
     16       9.6325      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6344      1.00000
      2      -6.7193      1.00000
      3      -5.3287      1.00000
      4      -3.4231      1.00000
      5      -0.9746      1.00000
      6       1.6267      1.00000
      7       3.2125      0.73987
      8       4.2119     -0.00000
      9       5.1155     -0.00000
     10       5.6049     -0.00000
     11       7.1882     -0.00000
     12       7.5117     -0.00000
     13       8.0455     -0.00000
     14       8.5181     -0.00000
     15       9.0349      0.00000
     16      10.2189      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6344      1.00000
      2      -6.7193      1.00000
      3      -5.3287      1.00000
      4      -3.4231      1.00000
      5      -0.9746      1.00000
      6       1.6267      1.00000
      7       3.2125      0.73989
      8       4.2119     -0.00000
      9       5.1155     -0.00000
     10       5.6049     -0.00000
     11       7.1882     -0.00000
     12       7.5117     -0.00000
     13       8.0457     -0.00000
     14       8.5209     -0.00000
     15       9.0274      0.00000
     16       9.6662      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6344      1.00000
      2      -6.7193      1.00000
      3      -5.3287      1.00000
      4      -3.4231      1.00000
      5      -0.9746      1.00000
      6       1.6267      1.00000
      7       3.2125      0.73989
      8       4.2119     -0.00000
      9       5.1155     -0.00000
     10       5.6049     -0.00000
     11       7.1882     -0.00000
     12       7.5117     -0.00000
     13       8.0458     -0.00000
     14       8.5243     -0.00000
     15       9.0254      0.00000
     16       9.6542      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6424      1.00000
      2      -4.7231      1.00000
      3      -3.3307      1.00000
      4      -1.4620      1.00000
      5      -0.2177      1.00000
      6       0.4589      1.00000
      7       1.3283      1.00000
      8       2.4103      1.00000
      9       3.7931     -0.00071
     10       4.1230     -0.00000
     11       6.2521     -0.00000
     12       6.7028     -0.00000
     13       7.7281     -0.00000
     14       8.5676     -0.00000
     15       9.0149      0.00000
     16       9.6708      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6424      1.00000
      2      -4.7231      1.00000
      3      -3.3307      1.00000
      4      -1.4620      1.00000
      5      -0.2177      1.00000
      6       0.4589      1.00000
      7       1.3283      1.00000
      8       2.4103      1.00000
      9       3.7931     -0.00071
     10       4.1230     -0.00000
     11       6.2521     -0.00000
     12       6.7028     -0.00000
     13       7.7291     -0.00000
     14       8.4703     -0.00000
     15       8.9686      0.00000
     16       9.7166      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6424      1.00000
      2      -4.7231      1.00000
      3      -3.3307      1.00000
      4      -1.4620      1.00000
      5      -0.2177      1.00000
      6       0.4589      1.00000
      7       1.3283      1.00000
      8       2.4103      1.00000
      9       3.7931     -0.00071
     10       4.1230     -0.00000
     11       6.2521     -0.00000
     12       6.7028     -0.00000
     13       7.7277     -0.00000
     14       8.4741     -0.00000
     15       8.9805      0.00000
     16       9.4865      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6424      1.00000
      2      -4.7231      1.00000
      3      -3.3307      1.00000
      4      -1.4620      1.00000
      5      -0.2177      1.00000
      6       0.4589      1.00000
      7       1.3283      1.00000
      8       2.4103      1.00000
      9       3.7931     -0.00071
     10       4.1230     -0.00000
     11       6.2521     -0.00000
     12       6.7028     -0.00000
     13       7.7282     -0.00000
     14       8.4550     -0.00000
     15       9.1889      0.00000
     16       9.4266      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6424      1.00000
      2      -4.7231      1.00000
      3      -3.3307      1.00000
      4      -1.4620      1.00000
      5      -0.2177      1.00000
      6       0.4589      1.00000
      7       1.3283      1.00000
      8       2.4103      1.00000
      9       3.7931     -0.00071
     10       4.1230     -0.00000
     11       6.2521     -0.00000
     12       6.7028     -0.00000
     13       7.7363     -0.00000
     14       8.4579     -0.00000
     15       8.9757      0.00000
     16       9.5931      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6424      1.00000
      2      -4.7231      1.00000
      3      -3.3307      1.00000
      4      -1.4620      1.00000
      5      -0.2177      1.00000
      6       0.4589      1.00000
      7       1.3283      1.00000
      8       2.4103      1.00000
      9       3.7931     -0.00071
     10       4.1230     -0.00000
     11       6.2521     -0.00000
     12       6.7028     -0.00000
     13       7.7280     -0.00000
     14       8.4577     -0.00000
     15       8.9318      0.00000
     16       9.7023      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1640      1.00000
      2      -3.1340      1.00000
      3      -2.2483      1.00000
      4      -2.2285      1.00000
      5      -1.0914      1.00000
      6      -0.6913      1.00000
      7       0.8534      1.00000
      8       1.6118      1.00000
      9       3.5861     -0.02442
     10       3.7299     -0.00282
     11       5.8373     -0.00000
     12       6.2184     -0.00000
     13       7.4030     -0.00000
     14       8.1693     -0.00000
     15       9.0167      0.00000
     16       9.2950      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1640      1.00000
      2      -3.1340      1.00000
      3      -2.2483      1.00000
      4      -2.2285      1.00000
      5      -1.0914      1.00000
      6      -0.6913      1.00000
      7       0.8534      1.00000
      8       1.6118      1.00000
      9       3.5861     -0.02442
     10       3.7299     -0.00282
     11       5.8373     -0.00000
     12       6.2184     -0.00000
     13       7.4030     -0.00000
     14       8.1686     -0.00000
     15       8.9916      0.00000
     16       9.2859      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1640      1.00000
      2      -3.1340      1.00000
      3      -2.2483      1.00000
      4      -2.2285      1.00000
      5      -1.0914      1.00000
      6      -0.6913      1.00000
      7       0.8534      1.00000
      8       1.6118      1.00000
      9       3.5861     -0.02442
     10       3.7299     -0.00282
     11       5.8373     -0.00000
     12       6.2184     -0.00000
     13       7.4030     -0.00000
     14       8.1687     -0.00000
     15       8.9909      0.00000
     16       9.2805      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8828      1.00000
      2      -6.9686      1.00000
      3      -5.5790      1.00000
      4      -3.6731      1.00000
      5      -1.2179      1.00000
      6       1.4367      1.00000
      7       4.3240     -0.00000
      8       5.4916     -0.00000
      9       5.8748     -0.00000
     10       6.4860     -0.00000
     11       6.7772     -0.00000
     12       7.3099     -0.00000
     13       7.7823     -0.00000
     14       7.8926     -0.00000
     15       8.0214     -0.00000
     16       9.9270      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8828      1.00000
      2      -6.9686      1.00000
      3      -5.5790      1.00000
      4      -3.6731      1.00000
      5      -1.2179      1.00000
      6       1.4367      1.00000
      7       4.3240     -0.00000
      8       5.4916     -0.00000
      9       5.8748     -0.00000
     10       6.4860     -0.00000
     11       6.7772     -0.00000
     12       7.3099     -0.00000
     13       7.7811     -0.00000
     14       7.8926     -0.00000
     15       8.0204     -0.00000
     16       9.8627      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8828      1.00000
      2      -6.9686      1.00000
      3      -5.5790      1.00000
      4      -3.6731      1.00000
      5      -1.2179      1.00000
      6       1.4367      1.00000
      7       4.3240     -0.00000
      8       5.4916     -0.00000
      9       5.8748     -0.00000
     10       6.4860     -0.00000
     11       6.7772     -0.00000
     12       7.3099     -0.00000
     13       7.7813     -0.00000
     14       7.8925     -0.00000
     15       8.0203     -0.00000
     16       9.5922      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1401      1.00000
      2      -5.2226      1.00000
      3      -3.8282      1.00000
      4      -1.9363      1.00000
      5       0.4313      1.00000
      6       1.9496      1.00000
      7       2.7771      1.00130
      8       3.5171     -0.03546
      9       4.4345     -0.00000
     10       4.6373     -0.00000
     11       5.4892     -0.00000
     12       6.0825     -0.00000
     13       6.6328     -0.00000
     14       7.1659     -0.00000
     15       8.5016     -0.00000
     16       8.8966      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1401      1.00000
      2      -5.2226      1.00000
      3      -3.8282      1.00000
      4      -1.9363      1.00000
      5       0.4313      1.00000
      6       1.9496      1.00000
      7       2.7771      1.00130
      8       3.5171     -0.03546
      9       4.4345     -0.00000
     10       4.6373     -0.00000
     11       5.4892     -0.00000
     12       6.0825     -0.00000
     13       6.6319     -0.00000
     14       7.1667     -0.00000
     15       8.6523     -0.00000
     16       9.2257      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1401      1.00000
      2      -5.2226      1.00000
      3      -3.8282      1.00000
      4      -1.9363      1.00000
      5       0.4313      1.00000
      6       1.9496      1.00000
      7       2.7771      1.00130
      8       3.5171     -0.03546
      9       4.4345     -0.00000
     10       4.6373     -0.00000
     11       5.4892     -0.00000
     12       6.0825     -0.00000
     13       6.6325     -0.00000
     14       7.1664     -0.00000
     15       8.6790     -0.00000
     16       9.1546      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1401      1.00000
      2      -5.2226      1.00000
      3      -3.8282      1.00000
      4      -1.9363      1.00000
      5       0.4313      1.00000
      6       1.9496      1.00000
      7       2.7771      1.00130
      8       3.5171     -0.03546
      9       4.4345     -0.00000
     10       4.6373     -0.00000
     11       5.4892     -0.00000
     12       6.0825     -0.00000
     13       6.6331     -0.00000
     14       7.1661     -0.00000
     15       8.5024     -0.00000
     16       8.8587      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1401      1.00000
      2      -5.2226      1.00000
      3      -3.8282      1.00000
      4      -1.9363      1.00000
      5       0.4313      1.00000
      6       1.9496      1.00000
      7       2.7771      1.00130
      8       3.5171     -0.03546
      9       4.4345     -0.00000
     10       4.6373     -0.00000
     11       5.4892     -0.00000
     12       6.0825     -0.00000
     13       6.6328     -0.00000
     14       7.1675     -0.00000
     15       8.5006     -0.00000
     16       9.0664      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1401      1.00000
      2      -5.2226      1.00000
      3      -3.8282      1.00000
      4      -1.9363      1.00000
      5       0.4313      1.00000
      6       1.9496      1.00000
      7       2.7771      1.00130
      8       3.5171     -0.03546
      9       4.4345     -0.00000
     10       4.6373     -0.00000
     11       5.4892     -0.00000
     12       6.0825     -0.00000
     13       6.6319     -0.00000
     14       7.1663     -0.00000
     15       8.8562      0.00000
     16       9.2652      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8931      1.00000
      2      -2.9782      1.00000
      3      -1.6047      1.00000
      4      -1.1609      1.00000
      5      -0.3458      1.00000
      6       0.2021      1.00000
      7       1.3093      1.00000
      8       2.8120      1.00270
      9       3.1947      0.80105
     10       4.1196     -0.00000
     11       4.8139     -0.00000
     12       5.6193     -0.00000
     13       5.8825     -0.00000
     14       6.7775     -0.00000
     15       7.9568     -0.00000
     16       8.3006     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8931      1.00000
      2      -2.9782      1.00000
      3      -1.6047      1.00000
      4      -1.1609      1.00000
      5      -0.3458      1.00000
      6       0.2021      1.00000
      7       1.3093      1.00000
      8       2.8120      1.00270
      9       3.1947      0.80112
     10       4.1196     -0.00000
     11       4.8139     -0.00000
     12       5.6193     -0.00000
     13       5.8825     -0.00000
     14       6.7779     -0.00000
     15       7.9321     -0.00000
     16       8.4133     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8931      1.00000
      2      -2.9782      1.00000
      3      -1.6047      1.00000
      4      -1.1609      1.00000
      5      -0.3458      1.00000
      6       0.2021      1.00000
      7       1.3093      1.00000
      8       2.8120      1.00270
      9       3.1947      0.80104
     10       4.1196     -0.00000
     11       4.8139     -0.00000
     12       5.6193     -0.00000
     13       5.8825     -0.00000
     14       6.7777     -0.00000
     15       7.9298     -0.00000
     16       8.3447     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8931      1.00000
      2      -2.9782      1.00000
      3      -1.6047      1.00000
      4      -1.1609      1.00000
      5      -0.3458      1.00000
      6       0.2021      1.00000
      7       1.3093      1.00000
      8       2.8120      1.00270
      9       3.1947      0.80102
     10       4.1196     -0.00000
     11       4.8139     -0.00000
     12       5.6193     -0.00000
     13       5.8825     -0.00000
     14       6.7777     -0.00000
     15       7.9322     -0.00000
     16       8.4309     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8931      1.00000
      2      -2.9782      1.00000
      3      -1.6047      1.00000
      4      -1.1609      1.00000
      5      -0.3458      1.00000
      6       0.2021      1.00000
      7       1.3093      1.00000
      8       2.8120      1.00270
      9       3.1947      0.80102
     10       4.1196     -0.00000
     11       4.8139     -0.00000
     12       5.6193     -0.00000
     13       5.8825     -0.00000
     14       6.7775     -0.00000
     15       7.9371     -0.00000
     16       8.3645     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8931      1.00000
      2      -2.9782      1.00000
      3      -1.6047      1.00000
      4      -1.1609      1.00000
      5      -0.3458      1.00000
      6       0.2021      1.00000
      7       1.3093      1.00000
      8       2.8120      1.00270
      9       3.1947      0.80113
     10       4.1196     -0.00000
     11       4.8139     -0.00000
     12       5.6193     -0.00000
     13       5.8825     -0.00000
     14       6.7775     -0.00000
     15       7.9586     -0.00000
     16       8.4151     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1412      1.00000
      2      -3.2262      1.00000
      3      -1.8410      1.00000
      4      -0.0317      1.00000
      5       1.2547      1.00000
      6       1.2623      1.00000
      7       1.7401      1.00000
      8       2.1686      1.00000
      9       2.9106      1.01418
     10       3.4297      0.01349
     11       4.2002     -0.00000
     12       5.3061     -0.00000
     13       5.3824     -0.00000
     14       6.0469     -0.00000
     15       7.8818     -0.00000
     16       8.1154     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1412      1.00000
      2      -3.2262      1.00000
      3      -1.8410      1.00000
      4      -0.0317      1.00000
      5       1.2547      1.00000
      6       1.2623      1.00000
      7       1.7401      1.00000
      8       2.1686      1.00000
      9       2.9106      1.01418
     10       3.4297      0.01347
     11       4.2002     -0.00000
     12       5.3061     -0.00000
     13       5.3824     -0.00000
     14       6.0469     -0.00000
     15       7.8538     -0.00000
     16       7.9422     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1412      1.00000
      2      -3.2262      1.00000
      3      -1.8410      1.00000
      4      -0.0317      1.00000
      5       1.2547      1.00000
      6       1.2623      1.00000
      7       1.7401      1.00000
      8       2.1686      1.00000
      9       2.9106      1.01418
     10       3.4297      0.01347
     11       4.2002     -0.00000
     12       5.3062     -0.00000
     13       5.3824     -0.00000
     14       6.0469     -0.00000
     15       7.8828     -0.00000
     16       8.0287     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6635      1.00000
      2      -1.6315      1.00000
      3      -0.7668      1.00000
      4      -0.7474      1.00000
      5       0.3575      1.00000
      6       0.7347      1.00000
      7       1.0507      1.00000
      8       1.7725      1.00000
      9       2.3385      1.00000
     10       2.6000      1.00001
     11       3.9189     -0.00002
     12       5.2099     -0.00000
     13       5.4205     -0.00000
     14       5.6257     -0.00000
     15       7.3151     -0.00000
     16       7.6982     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6636      1.00000
      2      -1.6315      1.00000
      3      -0.7668      1.00000
      4      -0.7474      1.00000
      5       0.3575      1.00000
      6       0.7347      1.00000
      7       1.0507      1.00000
      8       1.7725      1.00000
      9       2.3385      1.00000
     10       2.6000      1.00001
     11       3.9189     -0.00002
     12       5.2099     -0.00000
     13       5.4205     -0.00000
     14       5.6257     -0.00000
     15       7.3172     -0.00000
     16       7.6379     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6635      1.00000
      2      -1.6315      1.00000
      3      -0.7668      1.00000
      4      -0.7474      1.00000
      5       0.3575      1.00000
      6       0.7347      1.00000
      7       1.0507      1.00000
      8       1.7725      1.00000
      9       2.3385      1.00000
     10       2.6000      1.00001
     11       3.9189     -0.00002
     12       5.2099     -0.00000
     13       5.4205     -0.00000
     14       5.6257     -0.00000
     15       7.3072     -0.00000
     16       7.6478     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.063  13.764  -0.000  -0.002   0.000   0.000  -0.006   0.000
 13.764  23.489  -0.000  -0.003   0.000   0.000  -0.010   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.758   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 pseudopotential strength for first ion, spin component:           2
  8.063  13.764   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.764  23.489   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469   0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000   0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.758   0.000   0.000
 -0.006  -0.010   0.000   5.469   0.000   0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
116.271 -62.101   0.000  -0.062  -0.000  -0.000  -0.025   0.000
-62.101  33.169  -0.000   0.024   0.000   0.000   0.015  -0.000
  0.000  -0.000   2.118   0.000  -0.000  -0.328  -0.000   0.000
 -0.062   0.024   0.000   1.656   0.000  -0.000  -0.255  -0.000
 -0.000   0.000  -0.000   0.000   2.118   0.000  -0.000  -0.328
 -0.000   0.000  -0.328  -0.000   0.000   0.051   0.000  -0.000
 -0.025   0.015  -0.000  -0.255  -0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.328  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0009: real time      0.0010
    FORHF :  cpu time    196.8580: real time    197.5830
    FORNL :  cpu time      0.0799: real time      0.0802
    FORCOR:  cpu time      1.1817: real time      1.1844
    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
 -----------------------------------------------------------------------------------------------
   -.141E-04 -.104E-04 0.183E+03   0.505E-13 0.258E-13 -.182E+03   0.164E-04 0.104E-04 -.124E+01
   0.617E-05 -.138E-05 0.913E+02   -.435E-14 0.425E-14 -.914E+02   -.724E-05 0.995E-06 0.350E+00
   0.109E-04 0.282E-05 0.107E+00   -.143E-12 -.894E-13 -.599E-01   -.921E-05 -.582E-05 -.100E+00
   0.113E-04 0.813E-05 -.922E+02   0.144E-12 0.912E-13 0.922E+02   -.897E-05 -.600E-05 -.106E+00
   0.721E-05 0.102E-05 -.182E+03   -.427E-13 -.285E-13 0.181E+03   -.102E-04 0.223E-06 0.109E+01
 -----------------------------------------------------------------------------------------------
   0.229E-04 0.176E-06 0.128E-01   0.439E-14 0.346E-14 -.568E-13   -.192E-04 -.175E-06 -.141E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001     -0.000000     -0.098648
      0.00000      0.00000      2.33311        -0.000002     -0.000000      0.188186
      1.42873      0.82488      4.66621         0.000001     -0.000003     -0.050165
      2.85746      1.64976      6.98069         0.000003      0.000002     -0.072181
      0.00000      0.00000      9.34242        -0.000004      0.000001      0.032809
 -----------------------------------------------------------------------------------
    total drift:                                0.000003      0.000000     -0.001469


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88604798 eV

  energy  without entropy=      -13.88415744  energy(sigma->0) =      -13.88541780
 
 d Force = 0.1224156E-02[ 0.861E-03, 0.159E-02]  d Energy = 0.1278397E-02-0.542E-04
 d Force = 0.5067416E-01[ 0.476E-01, 0.537E-01]  d Ewald  = 0.5067514E-01-0.983E-06


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


    POTLOK:  cpu time      1.1919: real time      1.1947


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




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


    WAVPRE:  cpu time      0.0035: real time      0.0653
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0509: real time      0.0511
    POTLOK:  cpu time      1.1891: real time      1.1918
    EDDIAG:  cpu time    255.3963: real time    256.4150
    CHARGE:  cpu time      0.1111: real time      0.1115
 writing wavefunctions
     LOOP+:  cpu time   3536.4955: real time   3550.5619


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


    POTLOK:  cpu time      0.4189: real time      0.4203
    SETDIJ:  cpu time      0.7695: real time      0.7709
    TRIAL :  cpu time    254.7238: real time    255.7191
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1114: real time      0.1118
    --------------------------------------------
      LOOP:  cpu time    256.0280: real time    257.0546

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1081365E-01  (-0.8728627E-02)
 number of electron      15.0000000 magnetization      -0.0000072
 augmentation part       -0.0012899 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.43041726
  -Hartree energ DENC   =      -706.27331745
  -exchange      EXHF   =        33.32425243
  -V(xc)+E(xc)   XCENC  =       -83.53494862
  PAW double counting   =    101505.30155591  -101404.34783079
  entropy T*S    EENTRO =        -0.00065668
  eigenvalues    EBANDS =       -33.35629128
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.87522697 eV

  energy without entropy =      -13.87457030  energy(sigma->0) =      -13.87500808
  exchange ACFDT corr.  =        -0.00317268  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4231: real time      0.4244
    SETDIJ:  cpu time      0.7679: real time      0.7693
    TRIAL :  cpu time    254.9011: real time    255.8872
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1116: real time      0.1120
    --------------------------------------------
      LOOP:  cpu time    256.2061: real time    257.1954

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4306053E-02  (-0.6783155E-02)
 number of electron      15.0000000 magnetization      -0.0000072
 augmentation part       -0.0012713 magnetization      -0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.43041726
  -Hartree energ DENC   =      -705.15619168
  -exchange      EXHF   =        33.31885799
  -V(xc)+E(xc)   XCENC  =       -83.53694695
  PAW double counting   =    101487.44606147  -101386.49208990
  entropy T*S    EENTRO =        -0.00067613
  eigenvalues    EBANDS =       -34.47036880
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.87953303 eV

  energy without entropy =      -13.87885690  energy(sigma->0) =      -13.87930765
  exchange ACFDT corr.  =        -0.00326045  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4227: real time      0.4241
    SETDIJ:  cpu time      0.7723: real time      0.7737
    TRIAL :  cpu time    255.3486: real time    256.3427
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1139: real time      0.1143
    --------------------------------------------
      LOOP:  cpu time    256.6601: real time    257.6574

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3888874E-02  (-0.2094560E-02)
 number of electron      15.0000000 magnetization      -0.0000076
 augmentation part       -0.0012649 magnetization      -0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.43041726
  -Hartree energ DENC   =      -704.62942625
  -exchange      EXHF   =        33.31546227
  -V(xc)+E(xc)   XCENC  =       -83.53832146
  PAW double counting   =    101478.38455196  -101377.43054804
  entropy T*S    EENTRO =        -0.00056649
  eigenvalues    EBANDS =       -34.99626577
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88342190 eV

  energy without entropy =      -13.88285541  energy(sigma->0) =      -13.88323307
  exchange ACFDT corr.  =        -0.00327955  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4230: real time      0.4244
    SETDIJ:  cpu time      0.7695: real time      0.7709
    TRIAL :  cpu time    254.8716: real time    255.8664
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1127: real time      0.1131
    --------------------------------------------
      LOOP:  cpu time    256.1794: real time    257.1774

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1425906E-02  (-0.1223756E-02)
 number of electron      15.0000000 magnetization      -0.0000079
 augmentation part       -0.0012650 magnetization      -0.0000019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.43041726
  -Hartree energ DENC   =      -704.80654934
  -exchange      EXHF   =        33.31543901
  -V(xc)+E(xc)   XCENC  =       -83.53850446
  PAW double counting   =    101480.15495525  -101379.20105030
  entropy T*S    EENTRO =        -0.00048256
  eigenvalues    EBANDS =       -34.82037299
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88484781 eV

  energy without entropy =      -13.88436525  energy(sigma->0) =      -13.88468695
  exchange ACFDT corr.  =        -0.00323101  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4224: real time      0.4238
    SETDIJ:  cpu time      0.7694: real time      0.7708
    TRIAL :  cpu time    254.0438: real time    255.0272
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1107: real time      0.1111
    --------------------------------------------
      LOOP:  cpu time    255.3489: real time    256.3355

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5616862E-03  (-0.9399810E-03)
 number of electron      15.0000000 magnetization      -0.0000079
 augmentation part       -0.0012638 magnetization      -0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.43041726
  -Hartree energ DENC   =      -705.02875237
  -exchange      EXHF   =        33.31667846
  -V(xc)+E(xc)   XCENC  =       -83.53818709
  PAW double counting   =    101489.88040974  -101388.92663729
  entropy T*S    EENTRO =        -0.00045614
  eigenvalues    EBANDS =       -34.60023988
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88540949 eV

  energy without entropy =      -13.88495335  energy(sigma->0) =      -13.88525745
  exchange ACFDT corr.  =        -0.00318528  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4226: real time      0.4240
    SETDIJ:  cpu time      0.7693: real time      0.7707
    TRIAL :  cpu time    254.6489: real time    255.6385
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1120: real time      0.1124
    --------------------------------------------
      LOOP:  cpu time    255.9555: real time    256.9483

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5554415E-03  (-0.3347713E-03)
 number of electron      15.0000000 magnetization      -0.0000078
 augmentation part       -0.0012585 magnetization      -0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.43041726
  -Hartree energ DENC   =      -705.03433514
  -exchange      EXHF   =        33.31771546
  -V(xc)+E(xc)   XCENC  =       -83.53788240
  PAW double counting   =    101507.12351775  -101406.16983524
  entropy T*S    EENTRO =        -0.00045634
  eigenvalues    EBANDS =       -34.59649073
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88596493 eV

  energy without entropy =      -13.88550859  energy(sigma->0) =      -13.88581282
  exchange ACFDT corr.  =        -0.00315796  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4232: real time      0.4247
    SETDIJ:  cpu time      0.7667: real time      0.7681
    TRIAL :  cpu time    254.7143: real time    255.6957
    CORREC:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      0.1115: real time      0.1119
    --------------------------------------------
      LOOP:  cpu time    256.0184: real time    257.0030

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2383713E-03  (-0.2071778E-03)
 number of electron      15.0000000 magnetization      -0.0000075
 augmentation part       -0.0012503 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.43041726
  -Hartree energ DENC   =      -704.98024308
  -exchange      EXHF   =        33.31836539
  -V(xc)+E(xc)   XCENC  =       -83.53765917
  PAW double counting   =    101528.82393753  -101427.87034914
  entropy T*S    EENTRO =        -0.00043405
  eigenvalues    EBANDS =       -34.65160000
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88620331 eV

  energy without entropy =      -13.88576925  energy(sigma->0) =      -13.88605862
  exchange ACFDT corr.  =        -0.00314462  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4224: real time      0.4239
    SETDIJ:  cpu time      0.7695: real time      0.7709
    TRIAL :  cpu time    254.7119: real time    255.6969
    CORREC:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      0.1120: real time      0.1124
    --------------------------------------------
      LOOP:  cpu time    256.0185: real time    257.0067

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1127212E-03  (-0.1525852E-03)
 number of electron      15.0000000 magnetization      -0.0000070
 augmentation part       -0.0012398 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.43041726
  -Hartree energ DENC   =      -705.02876588
  -exchange      EXHF   =        33.31892709
  -V(xc)+E(xc)   XCENC  =       -83.53744716
  PAW double counting   =    101552.26391622  -101451.31035134
  entropy T*S    EENTRO =        -0.00039583
  eigenvalues    EBANDS =       -34.60396242
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88631603 eV

  energy without entropy =      -13.88592020  energy(sigma->0) =      -13.88618408
  exchange ACFDT corr.  =        -0.00312677  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4227: real time      0.4242
    SETDIJ:  cpu time      0.7693: real time      0.7707
    TRIAL :  cpu time    255.6728: real time    256.6645
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1117: real time      0.1121
    --------------------------------------------
      LOOP:  cpu time    256.9792: real time    257.9741

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9360501E-04  (-0.5994301E-04)
 number of electron      15.0000000 magnetization      -0.0000065
 augmentation part       -0.0012281 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.43041726
  -Hartree energ DENC   =      -705.11497936
  -exchange      EXHF   =        33.31924693
  -V(xc)+E(xc)   XCENC  =       -83.53732528
  PAW double counting   =    101575.72811074  -101474.77451452
  entropy T*S    EENTRO =        -0.00037801
  eigenvalues    EBANDS =       -34.51835382
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88640963 eV

  energy without entropy =      -13.88603162  energy(sigma->0) =      -13.88628363
  exchange ACFDT corr.  =        -0.00310579  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4238: real time      0.4252
    SETDIJ:  cpu time      0.7692: real time      0.7706
    TRIAL :  cpu time    255.8268: real time    256.8212
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1131: real time      0.1135
    --------------------------------------------
      LOOP:  cpu time    257.1354: real time    258.1330

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4731306E-04  (-0.4180525E-04)
 number of electron      15.0000000 magnetization      -0.0000060
 augmentation part       -0.0012167 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.43041726
  -Hartree energ DENC   =      -705.11887447
  -exchange      EXHF   =        33.31910627
  -V(xc)+E(xc)   XCENC  =       -83.53736494
  PAW double counting   =    101597.18548188  -101496.23183656
  entropy T*S    EENTRO =        -0.00037545
  eigenvalues    EBANDS =       -34.51439262
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88645694 eV

  energy without entropy =      -13.88608150  energy(sigma->0) =      -13.88633179
  exchange ACFDT corr.  =        -0.00309550  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4227: real time      0.4241
    SETDIJ:  cpu time      0.7715: real time      0.7728
    TRIAL :  cpu time    254.9645: real time    255.9504
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1108: real time      0.1112
    --------------------------------------------
      LOOP:  cpu time    256.2721: real time    257.2612

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2593653E-04  (-0.2489971E-04)
 number of electron      15.0000000 magnetization      -0.0000054
 augmentation part       -0.0012073 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.43041726
  -Hartree energ DENC   =      -705.06500942
  -exchange      EXHF   =        33.31877961
  -V(xc)+E(xc)   XCENC  =       -83.53747326
  PAW double counting   =    101616.53307515  -101515.57939622
  entropy T*S    EENTRO =        -0.00036772
  eigenvalues    EBANDS =       -34.56788480
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88648288 eV

  energy without entropy =      -13.88611516  energy(sigma->0) =      -13.88636031
  exchange ACFDT corr.  =        -0.00309211  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4230: real time      0.4244
    SETDIJ:  cpu time      0.7717: real time      0.7731
    TRIAL :  cpu time    254.6030: real time    255.5846
    CORREC:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      0.1133: real time      0.1137
    --------------------------------------------
      LOOP:  cpu time    255.9137: real time    256.8985

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1563063E-04  (-0.9634025E-05)
 number of electron      15.0000000 magnetization      -0.0000049
 augmentation part       -0.0012002 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.43041726
  -Hartree energ DENC   =      -705.03634807
  -exchange      EXHF   =        33.31862503
  -V(xc)+E(xc)   XCENC  =       -83.53753096
  PAW double counting   =    101633.81754390  -101532.86386573
  entropy T*S    EENTRO =        -0.00035417
  eigenvalues    EBANDS =       -34.59635645
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88649851 eV

  energy without entropy =      -13.88614434  energy(sigma->0) =      -13.88638046
  exchange ACFDT corr.  =        -0.00308650  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4224: real time      0.4238
    SETDIJ:  cpu time      0.7674: real time      0.7688
    TRIAL :  cpu time    254.7373: real time    255.7194
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    255.5212: real time    256.5251
    CHARGE:  cpu time      0.1106: real time      0.1110
    --------------------------------------------
      LOOP:  cpu time    511.5616: real time    513.5508

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7470859E-05  (-0.5605623E-05)
 number of electron      15.0000000 magnetization      -0.0000045
 augmentation part       -0.0011950 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.43041726
  -Hartree energ DENC   =      -705.04725824
  -exchange      EXHF   =        33.31876236
  -V(xc)+E(xc)   XCENC  =       -83.53752491
  PAW double counting   =    101648.59363856  -101547.63996392
  entropy T*S    EENTRO =        -0.00034139
  eigenvalues    EBANDS =       -34.58551127
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88650598 eV

  energy without entropy =      -13.88616459  energy(sigma->0) =      -13.88639219
  exchange ACFDT corr.  =        -0.00307872  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0222


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7862       2 -69.7007       3 -69.7618       4 -69.7089       5 -69.8328
 
 
 
 E-fermi :   3.2676     XC(G=0):  -5.1138     alpha+bet : -8.9779

 Fermi energy:         3.2676161675

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8658      1.00000
      2      -9.9247      1.00000
      3      -8.5591      1.00000
      4      -6.7006      1.00000
      5      -4.2557      1.00000
      6      -1.5056      1.00000
      7       1.7470      1.00000
      8       4.6618     -0.00000
      9       5.3553     -0.00000
     10       7.9073     -0.00000
     11       8.0002     -0.00000
     12      11.8853      0.00000
     13      12.2009      0.00000
     14      16.0820      0.00000
     15      16.2452      0.00000
     16      16.5161      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6180      1.00000
      2      -9.6764      1.00000
      3      -8.3095      1.00000
      4      -6.4492      1.00000
      5      -3.9991      1.00000
      6      -1.2547      1.00000
      7       2.0014      1.00000
      8       4.8798     -0.00000
      9       5.5629     -0.00000
     10       8.1069     -0.00000
     11       8.1959     -0.00000
     12      12.0246      0.00000
     13      12.3021      0.00000
     14      12.8422      0.00000
     15      13.6164      0.00000
     16      14.2046      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6180      1.00000
      2      -9.6764      1.00000
      3      -8.3095      1.00000
      4      -6.4492      1.00000
      5      -3.9991      1.00000
      6      -1.2547      1.00000
      7       2.0014      1.00000
      8       4.8798     -0.00000
      9       5.5629     -0.00000
     10       8.1069     -0.00000
     11       8.1959     -0.00000
     12      12.0245      0.00000
     13      12.3020      0.00000
     14      12.8422      0.00000
     15      13.6191      0.00000
     16      14.3038      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6180      1.00000
      2      -9.6764      1.00000
      3      -8.3095      1.00000
      4      -6.4492      1.00000
      5      -3.9991      1.00000
      6      -1.2547      1.00000
      7       2.0014      1.00000
      8       4.8798     -0.00000
      9       5.5629     -0.00000
     10       8.1069     -0.00000
     11       8.1959     -0.00000
     12      12.0246      0.00000
     13      12.3020      0.00000
     14      12.8422      0.00000
     15      13.6174      0.00000
     16      14.5045      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8747      1.00000
      2      -8.9312      1.00000
      3      -7.5604      1.00000
      4      -5.6955      1.00000
      5      -3.2318      1.00000
      6      -0.5056      1.00000
      7       2.7375      1.00057
      8       5.5052     -0.00000
      9       6.1769     -0.00000
     10       8.3951     -0.00000
     11       8.7425      0.00000
     12       9.2861      0.00000
     13       9.7453      0.00000
     14      10.8210      0.00000
     15      12.3245      0.00000
     16      12.6496      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8747      1.00000
      2      -8.9312      1.00000
      3      -7.5604      1.00000
      4      -5.6955      1.00000
      5      -3.2318      1.00000
      6      -0.5056      1.00000
      7       2.7375      1.00057
      8       5.5052     -0.00000
      9       6.1769     -0.00000
     10       8.3951     -0.00000
     11       8.7425      0.00000
     12       9.2861      0.00000
     13       9.7454      0.00000
     14      10.8211      0.00000
     15      12.5972      0.00000
     16      12.7058      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8747      1.00000
      2      -8.9312      1.00000
      3      -7.5604      1.00000
      4      -5.6955      1.00000
      5      -3.2318      1.00000
      6      -0.5056      1.00000
      7       2.7375      1.00057
      8       5.5052     -0.00000
      9       6.1769     -0.00000
     10       8.3951     -0.00000
     11       8.7425      0.00000
     12       9.2861      0.00000
     13       9.7452      0.00000
     14      10.8211      0.00000
     15      12.3058      0.00000
     16      12.6321      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6349      1.00000
      2      -7.6878      1.00000
      3      -6.3106      1.00000
      4      -4.4407      1.00000
      5      -1.9657      1.00000
      6       0.7173      1.00000
      7       3.7492     -0.00174
      8       5.0361     -0.00000
      9       5.9807     -0.00000
     10       6.7106     -0.00000
     11       7.1851     -0.00000
     12       7.3361     -0.00000
     13       8.8141      0.00000
     14       9.7182      0.00000
     15       9.9619      0.00000
     16      11.4016      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6349      1.00000
      2      -7.6878      1.00000
      3      -6.3106      1.00000
      4      -4.4407      1.00000
      5      -1.9657      1.00000
      6       0.7173      1.00000
      7       3.7492     -0.00174
      8       5.0361     -0.00000
      9       5.9807     -0.00000
     10       6.7106     -0.00000
     11       7.1851     -0.00000
     12       7.3361     -0.00000
     13       8.8141      0.00000
     14       9.7171      0.00000
     15       9.9612      0.00000
     16      10.8689      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6349      1.00000
      2      -7.6878      1.00000
      3      -6.3106      1.00000
      4      -4.4407      1.00000
      5      -1.9657      1.00000
      6       0.7173      1.00000
      7       3.7492     -0.00173
      8       5.0361     -0.00000
      9       5.9807     -0.00000
     10       6.7106     -0.00000
     11       7.1851     -0.00000
     12       7.3361     -0.00000
     13       8.8141      0.00000
     14       9.7171      0.00000
     15       9.9611      0.00000
     16      10.8698      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8958      1.00000
      2      -5.9432      1.00000
      3      -4.5591      1.00000
      4      -2.6948      1.00000
      5      -0.2824      1.00000
      6       1.2176      1.00000
      7       2.1117      1.00000
      8       2.8719      1.00863
      9       3.7890     -0.00070
     10       5.4763     -0.00000
     11       5.7055     -0.00000
     12       7.7202     -0.00000
     13       8.1916     -0.00000
     14       8.6812     -0.00000
     15       9.9769      0.00000
     16      11.1088      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8958      1.00000
      2      -5.9432      1.00000
      3      -4.5591      1.00000
      4      -2.6948      1.00000
      5      -0.2824      1.00000
      6       1.2176      1.00000
      7       2.1117      1.00000
      8       2.8719      1.00863
      9       3.7890     -0.00070
     10       5.4763     -0.00000
     11       5.7055     -0.00000
     12       7.7202     -0.00000
     13       8.1917     -0.00000
     14       8.6812     -0.00000
     15      10.0522      0.00000
     16      11.0050      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8958      1.00000
      2      -5.9432      1.00000
      3      -4.5591      1.00000
      4      -2.6948      1.00000
      5      -0.2824      1.00000
      6       1.2176      1.00000
      7       2.1117      1.00000
      8       2.8719      1.00863
      9       3.7890     -0.00070
     10       5.4763     -0.00000
     11       5.7055     -0.00000
     12       7.7202     -0.00000
     13       8.1916     -0.00000
     14       8.6812     -0.00000
     15       9.9674      0.00000
     16      10.9312      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6533      1.00000
      2      -3.6975      1.00000
      3      -2.3268      1.00000
      4      -1.9201      1.00000
      5      -1.0572      1.00000
      6      -0.5177      1.00000
      7       0.5939      1.00000
      8       2.1843      1.00000
      9       2.5924      1.00001
     10       4.6608     -0.00000
     11       4.8730     -0.00000
     12       7.1628     -0.00000
     13       7.6309     -0.00000
     14       9.7803      0.00000
     15       9.9987      0.00000
     16      10.5027      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6533      1.00000
      2      -3.6975      1.00000
      3      -2.3268      1.00000
      4      -1.9201      1.00000
      5      -1.0572      1.00000
      6      -0.5177      1.00000
      7       0.5939      1.00000
      8       2.1843      1.00000
      9       2.5924      1.00001
     10       4.6608     -0.00000
     11       4.8730     -0.00000
     12       7.1628     -0.00000
     13       7.6309     -0.00000
     14       9.7763      0.00000
     15       9.9975      0.00000
     16      10.5064      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6533      1.00000
      2      -3.6975      1.00000
      3      -2.3268      1.00000
      4      -1.9201      1.00000
      5      -1.0572      1.00000
      6      -0.5177      1.00000
      7       0.5939      1.00000
      8       2.1843      1.00000
      9       2.5924      1.00001
     10       4.6608     -0.00000
     11       4.8730     -0.00000
     12       7.1628     -0.00000
     13       7.6309     -0.00000
     14       9.7772      0.00000
     15       9.9894      0.00000
     16      10.5061      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1225      1.00000
      2      -9.1796      1.00000
      3      -7.8101      1.00000
      4      -5.9467      1.00000
      5      -3.4871      1.00000
      6      -0.7545      1.00000
      7       2.4975      1.00000
      8       5.3053     -0.00000
      9       5.9750     -0.00000
     10       8.4871     -0.00000
     11       8.5503     -0.00000
     12      11.0048      0.00000
     13      11.0394      0.00000
     14      11.5536      0.00000
     15      11.7043      0.00000
     16      12.6304      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1225      1.00000
      2      -9.1796      1.00000
      3      -7.8101      1.00000
      4      -5.9467      1.00000
      5      -3.4871      1.00000
      6      -0.7545      1.00000
      7       2.4975      1.00000
      8       5.3053     -0.00000
      9       5.9750     -0.00000
     10       8.4871     -0.00000
     11       8.5503     -0.00000
     12      11.0017      0.00000
     13      11.0415      0.00000
     14      11.5550      0.00000
     15      11.7479      0.00000
     16      12.5997      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1225      1.00000
      2      -9.1796      1.00000
      3      -7.8101      1.00000
      4      -5.9467      1.00000
      5      -3.4871      1.00000
      6      -0.7545      1.00000
      7       2.4975      1.00000
      8       5.3053     -0.00000
      9       5.9750     -0.00000
     10       8.4871     -0.00000
     11       8.5503     -0.00000
     12      11.0019      0.00000
     13      11.0412      0.00000
     14      11.5572      0.00000
     15      11.7336      0.00000
     16      12.6116      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1310      1.00000
      2      -8.1855      1.00000
      3      -6.8108      1.00000
      4      -4.9424      1.00000
      5      -2.4698      1.00000
      6       0.2355      1.00000
      7       3.4253      0.01344
      8       5.9992     -0.00000
      9       6.7245     -0.00000
     10       7.3043     -0.00000
     11       7.9307     -0.00000
     12       8.9724      0.00000
     13       9.1768      0.00000
     14       9.5871      0.00000
     15       9.8210      0.00000
     16      10.2732      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1310      1.00000
      2      -8.1855      1.00000
      3      -6.8108      1.00000
      4      -4.9424      1.00000
      5      -2.4698      1.00000
      6       0.2355      1.00000
      7       3.4253      0.01344
      8       5.9992     -0.00000
      9       6.7245     -0.00000
     10       7.3043     -0.00000
     11       7.9307     -0.00000
     12       8.9725      0.00000
     13       9.1767      0.00000
     14       9.5889      0.00000
     15       9.8191      0.00000
     16      10.2743      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1310      1.00000
      2      -8.1855      1.00000
      3      -6.8108      1.00000
      4      -4.9424      1.00000
      5      -2.4698      1.00000
      6       0.2355      1.00000
      7       3.4253      0.01343
      8       5.9993     -0.00000
      9       6.7245     -0.00000
     10       7.3043     -0.00000
     11       7.9307     -0.00000
     12       8.9724      0.00000
     13       9.1767      0.00000
     14       9.5874      0.00000
     15       9.8214      0.00000
     16      10.2845      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1310      1.00000
      2      -8.1855      1.00000
      3      -6.8108      1.00000
      4      -4.9424      1.00000
      5      -2.4698      1.00000
      6       0.2355      1.00000
      7       3.4253      0.01344
      8       5.9992     -0.00000
      9       6.7245     -0.00000
     10       7.3043     -0.00000
     11       7.9307     -0.00000
     12       8.9724      0.00000
     13       9.1767      0.00000
     14       9.5878      0.00000
     15       9.8196      0.00000
     16      10.2718      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1310      1.00000
      2      -8.1855      1.00000
      3      -6.8108      1.00000
      4      -4.9424      1.00000
      5      -2.4698      1.00000
      6       0.2355      1.00000
      7       3.4253      0.01343
      8       5.9993     -0.00000
      9       6.7245     -0.00000
     10       7.3043     -0.00000
     11       7.9307     -0.00000
     12       8.9729      0.00000
     13       9.1770      0.00000
     14       9.5885      0.00000
     15       9.8192      0.00000
     16      10.2945      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1310      1.00000
      2      -8.1855      1.00000
      3      -6.8108      1.00000
      4      -4.9424      1.00000
      5      -2.4698      1.00000
      6       0.2355      1.00000
      7       3.4253      0.01344
      8       5.9992     -0.00000
      9       6.7245     -0.00000
     10       7.3043     -0.00000
     11       7.9307     -0.00000
     12       8.9725      0.00000
     13       9.1767      0.00000
     14       9.5873      0.00000
     15       9.8199      0.00000
     16      10.2730      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6415      1.00000
      2      -6.6916      1.00000
      3      -5.3098      1.00000
      4      -3.4403      1.00000
      5      -0.9740      1.00000
      6       1.6254      1.00000
      7       3.2047      0.74864
      8       4.2359     -0.00000
      9       5.1280     -0.00000
     10       5.6208     -0.00000
     11       7.1705     -0.00000
     12       7.5022     -0.00000
     13       8.0396     -0.00000
     14       8.5112     -0.00000
     15       9.0405      0.00000
     16       9.6455      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6415      1.00000
      2      -6.6916      1.00000
      3      -5.3098      1.00000
      4      -3.4403      1.00000
      5      -0.9740      1.00000
      6       1.6254      1.00000
      7       3.2047      0.74865
      8       4.2359     -0.00000
      9       5.1280     -0.00000
     10       5.6208     -0.00000
     11       7.1705     -0.00000
     12       7.5022     -0.00000
     13       8.0395     -0.00000
     14       8.5106     -0.00000
     15       9.0406      0.00000
     16       9.6412      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6415      1.00000
      2      -6.6916      1.00000
      3      -5.3098      1.00000
      4      -3.4403      1.00000
      5      -0.9740      1.00000
      6       1.6255      1.00000
      7       3.2047      0.74860
      8       4.2359     -0.00000
      9       5.1280     -0.00000
     10       5.6208     -0.00000
     11       7.1705     -0.00000
     12       7.5022     -0.00000
     13       8.0394     -0.00000
     14       8.5107     -0.00000
     15       9.0413      0.00000
     16       9.6422      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6415      1.00000
      2      -6.6916      1.00000
      3      -5.3098      1.00000
      4      -3.4403      1.00000
      5      -0.9740      1.00000
      6       1.6255      1.00000
      7       3.2047      0.74864
      8       4.2359     -0.00000
      9       5.1280     -0.00000
     10       5.6208     -0.00000
     11       7.1705     -0.00000
     12       7.5022     -0.00000
     13       8.0395     -0.00000
     14       8.5110     -0.00000
     15       9.0413      0.00000
     16       9.6420      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6415      1.00000
      2      -6.6916      1.00000
      3      -5.3098      1.00000
      4      -3.4403      1.00000
      5      -0.9740      1.00000
      6       1.6255      1.00000
      7       3.2047      0.74859
      8       4.2359     -0.00000
      9       5.1280     -0.00000
     10       5.6208     -0.00000
     11       7.1705     -0.00000
     12       7.5022     -0.00000
     13       8.0394     -0.00000
     14       8.5104     -0.00000
     15       9.0405      0.00000
     16       9.6502      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6415      1.00000
      2      -6.6916      1.00000
      3      -5.3098      1.00000
      4      -3.4403      1.00000
      5      -0.9740      1.00000
      6       1.6254      1.00000
      7       3.2047      0.74867
      8       4.2359     -0.00000
      9       5.1280     -0.00000
     10       5.6208     -0.00000
     11       7.1705     -0.00000
     12       7.5022     -0.00000
     13       8.0394     -0.00000
     14       8.5103     -0.00000
     15       9.0411      0.00000
     16       9.8046      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6500      1.00000
      2      -4.6950      1.00000
      3      -3.3110      1.00000
      4      -1.4783      1.00000
      5      -0.2277      1.00000
      6       0.4799      1.00000
      7       1.3389      1.00000
      8       2.4266      1.00000
      9       3.7916     -0.00066
     10       4.1066     -0.00000
     11       6.2501     -0.00000
     12       6.7082     -0.00000
     13       7.7275     -0.00000
     14       8.4917     -0.00000
     15       8.9995      0.00000
     16       9.6965      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6500      1.00000
      2      -4.6950      1.00000
      3      -3.3110      1.00000
      4      -1.4783      1.00000
      5      -0.2277      1.00000
      6       0.4799      1.00000
      7       1.3389      1.00000
      8       2.4266      1.00000
      9       3.7916     -0.00066
     10       4.1066     -0.00000
     11       6.2501     -0.00000
     12       6.7082     -0.00000
     13       7.7271     -0.00000
     14       8.4665     -0.00000
     15       9.2049      0.00000
     16       9.7225      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6500      1.00000
      2      -4.6950      1.00000
      3      -3.3110      1.00000
      4      -1.4783      1.00000
      5      -0.2277      1.00000
      6       0.4799      1.00000
      7       1.3389      1.00000
      8       2.4266      1.00000
      9       3.7916     -0.00066
     10       4.1066     -0.00000
     11       6.2501     -0.00000
     12       6.7082     -0.00000
     13       7.7312     -0.00000
     14       8.4607     -0.00000
     15       8.9394      0.00000
     16       9.4809      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6500      1.00000
      2      -4.6950      1.00000
      3      -3.3110      1.00000
      4      -1.4783      1.00000
      5      -0.2277      1.00000
      6       0.4799      1.00000
      7       1.3389      1.00000
      8       2.4266      1.00000
      9       3.7916     -0.00066
     10       4.1066     -0.00000
     11       6.2501     -0.00000
     12       6.7082     -0.00000
     13       7.7289     -0.00000
     14       8.4891     -0.00000
     15       8.9385      0.00000
     16       9.6262      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6500      1.00000
      2      -4.6950      1.00000
      3      -3.3110      1.00000
      4      -1.4783      1.00000
      5      -0.2277      1.00000
      6       0.4799      1.00000
      7       1.3389      1.00000
      8       2.4266      1.00000
      9       3.7916     -0.00066
     10       4.1066     -0.00000
     11       6.2501     -0.00000
     12       6.7082     -0.00000
     13       7.7271     -0.00000
     14       8.5570     -0.00000
     15       9.1757      0.00000
     16       9.6175      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6500      1.00000
      2      -4.6950      1.00000
      3      -3.3110      1.00000
      4      -1.4783      1.00000
      5      -0.2277      1.00000
      6       0.4799      1.00000
      7       1.3389      1.00000
      8       2.4266      1.00000
      9       3.7916     -0.00066
     10       4.1066     -0.00000
     11       6.2501     -0.00000
     12       6.7082     -0.00000
     13       7.7276     -0.00000
     14       8.4611     -0.00000
     15       8.9394      0.00000
     16       9.4239      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1717      1.00000
      2      -3.1426      1.00000
      3      -2.2150      1.00000
      4      -2.2056      1.00000
      5      -1.0683      1.00000
      6      -0.6752      1.00000
      7       0.8363      1.00000
      8       1.5948      1.00000
      9       3.5838     -0.02384
     10       3.7334     -0.00239
     11       5.8331     -0.00000
     12       6.2184     -0.00000
     13       7.3967     -0.00000
     14       8.1850     -0.00000
     15       9.0093      0.00000
     16       9.3565      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1717      1.00000
      2      -3.1426      1.00000
      3      -2.2150      1.00000
      4      -2.2056      1.00000
      5      -1.0683      1.00000
      6      -0.6752      1.00000
      7       0.8363      1.00000
      8       1.5948      1.00000
      9       3.5838     -0.02384
     10       3.7334     -0.00239
     11       5.8331     -0.00000
     12       6.2184     -0.00000
     13       7.3967     -0.00000
     14       8.1851     -0.00000
     15       9.0044      0.00000
     16       9.2933      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1717      1.00000
      2      -3.1425      1.00000
      3      -2.2150      1.00000
      4      -2.2056      1.00000
      5      -1.0683      1.00000
      6      -0.6752      1.00000
      7       0.8363      1.00000
      8       1.5948      1.00000
      9       3.5838     -0.02384
     10       3.7334     -0.00239
     11       5.8331     -0.00000
     12       6.2184     -0.00000
     13       7.3967     -0.00000
     14       8.1851     -0.00000
     15       9.0046      0.00000
     16       9.3018      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8898      1.00000
      2      -6.9409      1.00000
      3      -5.5601      1.00000
      4      -3.6903      1.00000
      5      -1.2174      1.00000
      6       1.4351      1.00000
      7       4.3264     -0.00000
      8       5.4854     -0.00000
      9       5.8765     -0.00000
     10       6.5073     -0.00000
     11       6.8058     -0.00000
     12       7.3093     -0.00000
     13       7.7837     -0.00000
     14       7.8894     -0.00000
     15       8.0324     -0.00000
     16       9.4729      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8898      1.00000
      2      -6.9409      1.00000
      3      -5.5601      1.00000
      4      -3.6903      1.00000
      5      -1.2174      1.00000
      6       1.4351      1.00000
      7       4.3265     -0.00000
      8       5.4854     -0.00000
      9       5.8765     -0.00000
     10       6.5073     -0.00000
     11       6.8058     -0.00000
     12       7.3093     -0.00000
     13       7.7837     -0.00000
     14       7.8893     -0.00000
     15       8.0324     -0.00000
     16       9.6187      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8898      1.00000
      2      -6.9409      1.00000
      3      -5.5601      1.00000
      4      -3.6903      1.00000
      5      -1.2174      1.00000
      6       1.4351      1.00000
      7       4.3265     -0.00000
      8       5.4854     -0.00000
      9       5.8765     -0.00000
     10       6.5073     -0.00000
     11       6.8058     -0.00000
     12       7.3093     -0.00000
     13       7.7838     -0.00000
     14       7.8895     -0.00000
     15       8.0325     -0.00000
     16       9.4890      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1475      1.00000
      2      -5.1946      1.00000
      3      -3.8088      1.00000
      4      -1.9535      1.00000
      5       0.4321      1.00000
      6       1.9440      1.00000
      7       2.7897      1.00190
      8       3.5285     -0.03452
      9       4.4515     -0.00000
     10       4.6327     -0.00000
     11       5.5078     -0.00000
     12       6.0776     -0.00000
     13       6.6434     -0.00000
     14       7.1764     -0.00000
     15       8.5903     -0.00000
     16       8.9854      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1475      1.00000
      2      -5.1946      1.00000
      3      -3.8088      1.00000
      4      -1.9535      1.00000
      5       0.4321      1.00000
      6       1.9440      1.00000
      7       2.7897      1.00190
      8       3.5285     -0.03453
      9       4.4515     -0.00000
     10       4.6327     -0.00000
     11       5.5078     -0.00000
     12       6.0776     -0.00000
     13       6.6435     -0.00000
     14       7.1734     -0.00000
     15       8.5054     -0.00000
     16       8.8689      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1475      1.00000
      2      -5.1946      1.00000
      3      -3.8088      1.00000
      4      -1.9535      1.00000
      5       0.4321      1.00000
      6       1.9440      1.00000
      7       2.7897      1.00190
      8       3.5285     -0.03453
      9       4.4515     -0.00000
     10       4.6327     -0.00000
     11       5.5078     -0.00000
     12       6.0776     -0.00000
     13       6.6434     -0.00000
     14       7.1734     -0.00000
     15       8.4747     -0.00000
     16       8.8245      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1475      1.00000
      2      -5.1946      1.00000
      3      -3.8088      1.00000
      4      -1.9535      1.00000
      5       0.4321      1.00000
      6       1.9440      1.00000
      7       2.7897      1.00190
      8       3.5285     -0.03452
      9       4.4515     -0.00000
     10       4.6327     -0.00000
     11       5.5078     -0.00000
     12       6.0776     -0.00000
     13       6.6434     -0.00000
     14       7.1746     -0.00000
     15       8.5212     -0.00000
     16       8.8656      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1475      1.00000
      2      -5.1946      1.00000
      3      -3.8088      1.00000
      4      -1.9535      1.00000
      5       0.4321      1.00000
      6       1.9440      1.00000
      7       2.7897      1.00190
      8       3.5285     -0.03453
      9       4.4515     -0.00000
     10       4.6327     -0.00000
     11       5.5078     -0.00000
     12       6.0776     -0.00000
     13       6.6434     -0.00000
     14       7.1737     -0.00000
     15       8.4764     -0.00000
     16       8.9941      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1475      1.00000
      2      -5.1946      1.00000
      3      -3.8088      1.00000
      4      -1.9535      1.00000
      5       0.4321      1.00000
      6       1.9440      1.00000
      7       2.7897      1.00190
      8       3.5285     -0.03453
      9       4.4515     -0.00000
     10       4.6327     -0.00000
     11       5.5078     -0.00000
     12       6.0776     -0.00000
     13       6.6434     -0.00000
     14       7.1735     -0.00000
     15       8.6726     -0.00000
     16       9.1791      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9009      1.00000
      2      -2.9498      1.00000
      3      -1.5845      1.00000
      4      -1.1686      1.00000
      5      -0.3249      1.00000
      6       0.1997      1.00000
      7       1.3204      1.00000
      8       2.8094      1.00281
      9       3.1844      0.81805
     10       4.1112     -0.00000
     11       4.8321     -0.00000
     12       5.6161     -0.00000
     13       5.8939     -0.00000
     14       6.7917     -0.00000
     15       7.9312     -0.00000
     16       8.3265     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9009      1.00000
      2      -2.9498      1.00000
      3      -1.5845      1.00000
      4      -1.1686      1.00000
      5      -0.3249      1.00000
      6       0.1997      1.00000
      7       1.3204      1.00000
      8       2.8094      1.00281
      9       3.1844      0.81806
     10       4.1112     -0.00000
     11       4.8321     -0.00000
     12       5.6161     -0.00000
     13       5.8938     -0.00000
     14       6.7916     -0.00000
     15       7.9375     -0.00000
     16       8.3669     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9009      1.00000
      2      -2.9498      1.00000
      3      -1.5845      1.00000
      4      -1.1686      1.00000
      5      -0.3249      1.00000
      6       0.1997      1.00000
      7       1.3204      1.00000
      8       2.8094      1.00281
      9       3.1843      0.81812
     10       4.1111     -0.00000
     11       4.8321     -0.00000
     12       5.6161     -0.00000
     13       5.8939     -0.00000
     14       6.7917     -0.00000
     15       7.9243     -0.00000
     16       8.4010     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9009      1.00000
      2      -2.9498      1.00000
      3      -1.5845      1.00000
      4      -1.1686      1.00000
      5      -0.3249      1.00000
      6       0.1997      1.00000
      7       1.3204      1.00000
      8       2.8094      1.00281
      9       3.1844      0.81806
     10       4.1111     -0.00000
     11       4.8321     -0.00000
     12       5.6161     -0.00000
     13       5.8939     -0.00000
     14       6.7916     -0.00000
     15       7.9346     -0.00000
     16       8.3526     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9009      1.00000
      2      -2.9498      1.00000
      3      -1.5845      1.00000
      4      -1.1686      1.00000
      5      -0.3249      1.00000
      6       0.1997      1.00000
      7       1.3204      1.00000
      8       2.8094      1.00281
      9       3.1843      0.81812
     10       4.1111     -0.00000
     11       4.8321     -0.00000
     12       5.6161     -0.00000
     13       5.8938     -0.00000
     14       6.7916     -0.00000
     15       8.0053     -0.00000
     16       8.2900     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9009      1.00000
      2      -2.9498      1.00000
      3      -1.5845      1.00000
      4      -1.1686      1.00000
      5      -0.3249      1.00000
      6       0.1997      1.00000
      7       1.3204      1.00000
      8       2.8094      1.00281
      9       3.1844      0.81805
     10       4.1112     -0.00000
     11       4.8321     -0.00000
     12       5.6161     -0.00000
     13       5.8939     -0.00000
     14       6.7917     -0.00000
     15       7.9321     -0.00000
     16       8.4234     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1489      1.00000
      2      -3.1978      1.00000
      3      -1.8206      1.00000
      4      -0.0466      1.00000
      5       1.2419      1.00000
      6       1.2551      1.00000
      7       1.7652      1.00000
      8       2.1896      1.00000
      9       2.9273      1.01858
     10       3.4515     -0.01521
     11       4.2101     -0.00000
     12       5.3040     -0.00000
     13       5.3671     -0.00000
     14       6.0304     -0.00000
     15       7.8703     -0.00000
     16       8.1708     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1489      1.00000
      2      -3.1978      1.00000
      3      -1.8206      1.00000
      4      -0.0466      1.00000
      5       1.2419      1.00000
      6       1.2551      1.00000
      7       1.7652      1.00000
      8       2.1896      1.00000
      9       2.9273      1.01858
     10       3.4515     -0.01518
     11       4.2101     -0.00000
     12       5.3040     -0.00000
     13       5.3671     -0.00000
     14       6.0304     -0.00000
     15       7.8966     -0.00000
     16       7.9257     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1489      1.00000
      2      -3.1978      1.00000
      3      -1.8206      1.00000
      4      -0.0466      1.00000
      5       1.2419      1.00000
      6       1.2551      1.00000
      7       1.7652      1.00000
      8       2.1896      1.00000
      9       2.9273      1.01858
     10       3.4515     -0.01518
     11       4.2101     -0.00000
     12       5.3040     -0.00000
     13       5.3671     -0.00000
     14       6.0304     -0.00000
     15       7.8993     -0.00000
     16       7.9416     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6714      1.00000
      2      -1.6396      1.00000
      3      -0.7452      1.00000
      4      -0.7130      1.00000
      5       0.3821      1.00000
      6       0.7504      1.00000
      7       1.0440      1.00000
      8       1.7893      1.00000
      9       2.3340      1.00000
     10       2.6001      1.00001
     11       3.9183     -0.00002
     12       5.2025     -0.00000
     13       5.4262     -0.00000
     14       5.6120     -0.00000
     15       7.3052     -0.00000
     16       7.6348     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6714      1.00000
      2      -1.6396      1.00000
      3      -0.7452      1.00000
      4      -0.7130      1.00000
      5       0.3821      1.00000
      6       0.7504      1.00000
      7       1.0440      1.00000
      8       1.7893      1.00000
      9       2.3340      1.00000
     10       2.6001      1.00001
     11       3.9183     -0.00002
     12       5.2025     -0.00000
     13       5.4262     -0.00000
     14       5.6120     -0.00000
     15       7.3168     -0.00000
     16       7.6956     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6714      1.00000
      2      -1.6396      1.00000
      3      -0.7452      1.00000
      4      -0.7130      1.00000
      5       0.3821      1.00000
      6       0.7504      1.00000
      7       1.0440      1.00000
      8       1.7893      1.00000
      9       2.3340      1.00000
     10       2.6001      1.00001
     11       3.9182     -0.00002
     12       5.2025     -0.00000
     13       5.4262     -0.00000
     14       5.6120     -0.00000
     15       7.3050     -0.00000
     16       7.6629     -0.00000
 Fermi energy:         3.2676161675

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8658      1.00000
      2      -9.9247      1.00000
      3      -8.5591      1.00000
      4      -6.7006      1.00000
      5      -4.2557      1.00000
      6      -1.5056      1.00000
      7       1.7470      1.00000
      8       4.6618     -0.00000
      9       5.3553     -0.00000
     10       7.9073     -0.00000
     11       8.0002     -0.00000
     12      11.8853      0.00000
     13      12.2009      0.00000
     14      16.0921      0.00000
     15      16.2023      0.00000
     16      16.5561      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6180      1.00000
      2      -9.6764      1.00000
      3      -8.3095      1.00000
      4      -6.4492      1.00000
      5      -3.9991      1.00000
      6      -1.2547      1.00000
      7       2.0014      1.00000
      8       4.8798     -0.00000
      9       5.5629     -0.00000
     10       8.1069     -0.00000
     11       8.1959     -0.00000
     12      12.0246      0.00000
     13      12.3021      0.00000
     14      12.8422      0.00000
     15      13.6166      0.00000
     16      14.4024      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6180      1.00000
      2      -9.6764      1.00000
      3      -8.3095      1.00000
      4      -6.4492      1.00000
      5      -3.9991      1.00000
      6      -1.2547      1.00000
      7       2.0014      1.00000
      8       4.8798     -0.00000
      9       5.5629     -0.00000
     10       8.1069     -0.00000
     11       8.1959     -0.00000
     12      12.0246      0.00000
     13      12.3021      0.00000
     14      12.8422      0.00000
     15      13.6158      0.00000
     16      14.3141      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6180      1.00000
      2      -9.6764      1.00000
      3      -8.3095      1.00000
      4      -6.4492      1.00000
      5      -3.9991      1.00000
      6      -1.2547      1.00000
      7       2.0014      1.00000
      8       4.8798     -0.00000
      9       5.5629     -0.00000
     10       8.1069     -0.00000
     11       8.1959     -0.00000
     12      12.0246      0.00000
     13      12.3020      0.00000
     14      12.8422      0.00000
     15      13.6160      0.00000
     16      14.3358      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8747      1.00000
      2      -8.9312      1.00000
      3      -7.5604      1.00000
      4      -5.6955      1.00000
      5      -3.2318      1.00000
      6      -0.5056      1.00000
      7       2.7375      1.00057
      8       5.5052     -0.00000
      9       6.1769     -0.00000
     10       8.3951     -0.00000
     11       8.7425      0.00000
     12       9.2861      0.00000
     13       9.7453      0.00000
     14      10.8211      0.00000
     15      12.3040      0.00000
     16      12.7119      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8747      1.00000
      2      -8.9312      1.00000
      3      -7.5604      1.00000
      4      -5.6955      1.00000
      5      -3.2318      1.00000
      6      -0.5056      1.00000
      7       2.7375      1.00057
      8       5.5052     -0.00000
      9       6.1769     -0.00000
     10       8.3951     -0.00000
     11       8.7425      0.00000
     12       9.2861      0.00000
     13       9.7452      0.00000
     14      10.8210      0.00000
     15      12.3002      0.00000
     16      12.6307      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8747      1.00000
      2      -8.9312      1.00000
      3      -7.5604      1.00000
      4      -5.6955      1.00000
      5      -3.2318      1.00000
      6      -0.5056      1.00000
      7       2.7375      1.00057
      8       5.5052     -0.00000
      9       6.1769     -0.00000
     10       8.3951     -0.00000
     11       8.7425      0.00000
     12       9.2861      0.00000
     13       9.7452      0.00000
     14      10.8210      0.00000
     15      12.3033      0.00000
     16      12.6291      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6349      1.00000
      2      -7.6878      1.00000
      3      -6.3106      1.00000
      4      -4.4407      1.00000
      5      -1.9657      1.00000
      6       0.7173      1.00000
      7       3.7492     -0.00174
      8       5.0361     -0.00000
      9       5.9807     -0.00000
     10       6.7106     -0.00000
     11       7.1851     -0.00000
     12       7.3361     -0.00000
     13       8.8141      0.00000
     14       9.7170      0.00000
     15       9.9610      0.00000
     16      10.8737      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6349      1.00000
      2      -7.6878      1.00000
      3      -6.3106      1.00000
      4      -4.4407      1.00000
      5      -1.9657      1.00000
      6       0.7173      1.00000
      7       3.7492     -0.00174
      8       5.0361     -0.00000
      9       5.9807     -0.00000
     10       6.7106     -0.00000
     11       7.1851     -0.00000
     12       7.3361     -0.00000
     13       8.8141      0.00000
     14       9.7171      0.00000
     15       9.9611      0.00000
     16      10.8687      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6349      1.00000
      2      -7.6878      1.00000
      3      -6.3106      1.00000
      4      -4.4407      1.00000
      5      -1.9657      1.00000
      6       0.7173      1.00000
      7       3.7492     -0.00174
      8       5.0361     -0.00000
      9       5.9807     -0.00000
     10       6.7106     -0.00000
     11       7.1851     -0.00000
     12       7.3361     -0.00000
     13       8.8141      0.00000
     14       9.7172      0.00000
     15       9.9611      0.00000
     16      10.8694      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8958      1.00000
      2      -5.9432      1.00000
      3      -4.5591      1.00000
      4      -2.6948      1.00000
      5      -0.2824      1.00000
      6       1.2176      1.00000
      7       2.1117      1.00000
      8       2.8719      1.00863
      9       3.7890     -0.00070
     10       5.4763     -0.00000
     11       5.7055     -0.00000
     12       7.7202     -0.00000
     13       8.1916     -0.00000
     14       8.6813     -0.00000
     15       9.9675      0.00000
     16      10.9342      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8958      1.00000
      2      -5.9432      1.00000
      3      -4.5591      1.00000
      4      -2.6948      1.00000
      5      -0.2824      1.00000
      6       1.2176      1.00000
      7       2.1117      1.00000
      8       2.8719      1.00863
      9       3.7890     -0.00070
     10       5.4763     -0.00000
     11       5.7055     -0.00000
     12       7.7202     -0.00000
     13       8.1916     -0.00000
     14       8.6812     -0.00000
     15       9.9683      0.00000
     16      10.9531      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8958      1.00000
      2      -5.9432      1.00000
      3      -4.5591      1.00000
      4      -2.6948      1.00000
      5      -0.2824      1.00000
      6       1.2176      1.00000
      7       2.1117      1.00000
      8       2.8719      1.00863
      9       3.7890     -0.00070
     10       5.4763     -0.00000
     11       5.7055     -0.00000
     12       7.7202     -0.00000
     13       8.1916     -0.00000
     14       8.6813     -0.00000
     15       9.9681      0.00000
     16      10.9532      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6533      1.00000
      2      -3.6975      1.00000
      3      -2.3268      1.00000
      4      -1.9201      1.00000
      5      -1.0572      1.00000
      6      -0.5177      1.00000
      7       0.5939      1.00000
      8       2.1843      1.00000
      9       2.5924      1.00001
     10       4.6608     -0.00000
     11       4.8730     -0.00000
     12       7.1628     -0.00000
     13       7.6308     -0.00000
     14       9.7771      0.00000
     15      10.0034      0.00000
     16      10.5048      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6533      1.00000
      2      -3.6975      1.00000
      3      -2.3268      1.00000
      4      -1.9201      1.00000
      5      -1.0572      1.00000
      6      -0.5177      1.00000
      7       0.5939      1.00000
      8       2.1843      1.00000
      9       2.5924      1.00001
     10       4.6608     -0.00000
     11       4.8730     -0.00000
     12       7.1628     -0.00000
     13       7.6308     -0.00000
     14       9.8048      0.00000
     15      10.0232      0.00000
     16      10.4784      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6533      1.00000
      2      -3.6975      1.00000
      3      -2.3268      1.00000
      4      -1.9201      1.00000
      5      -1.0572      1.00000
      6      -0.5177      1.00000
      7       0.5939      1.00000
      8       2.1843      1.00000
      9       2.5924      1.00001
     10       4.6608     -0.00000
     11       4.8730     -0.00000
     12       7.1628     -0.00000
     13       7.6308     -0.00000
     14       9.7784      0.00000
     15       9.9908      0.00000
     16      10.5039      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1225      1.00000
      2      -9.1796      1.00000
      3      -7.8101      1.00000
      4      -5.9467      1.00000
      5      -3.4871      1.00000
      6      -0.7545      1.00000
      7       2.4975      1.00000
      8       5.3053     -0.00000
      9       5.9750     -0.00000
     10       8.4871     -0.00000
     11       8.5503     -0.00000
     12      11.0020      0.00000
     13      11.0426      0.00000
     14      11.5575      0.00000
     15      11.7480      0.00000
     16      12.5901      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1225      1.00000
      2      -9.1796      1.00000
      3      -7.8101      1.00000
      4      -5.9467      1.00000
      5      -3.4871      1.00000
      6      -0.7545      1.00000
      7       2.4975      1.00000
      8       5.3053     -0.00000
      9       5.9750     -0.00000
     10       8.4871     -0.00000
     11       8.5503     -0.00000
     12      11.0013      0.00000
     13      11.0404      0.00000
     14      11.5576      0.00000
     15      11.7036      0.00000
     16      12.5919      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1225      1.00000
      2      -9.1796      1.00000
      3      -7.8101      1.00000
      4      -5.9467      1.00000
      5      -3.4871      1.00000
      6      -0.7545      1.00000
      7       2.4975      1.00000
      8       5.3053     -0.00000
      9       5.9750     -0.00000
     10       8.4871     -0.00000
     11       8.5503     -0.00000
     12      11.0019      0.00000
     13      11.0408      0.00000
     14      11.5544      0.00000
     15      11.7393      0.00000
     16      12.5816      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1310      1.00000
      2      -8.1855      1.00000
      3      -6.8108      1.00000
      4      -4.9424      1.00000
      5      -2.4698      1.00000
      6       0.2355      1.00000
      7       3.4253      0.01345
      8       5.9992     -0.00000
      9       6.7245     -0.00000
     10       7.3043     -0.00000
     11       7.9307     -0.00000
     12       8.9726      0.00000
     13       9.1770      0.00000
     14       9.5874      0.00000
     15       9.8192      0.00000
     16      10.3583      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1310      1.00000
      2      -8.1855      1.00000
      3      -6.8108      1.00000
      4      -4.9424      1.00000
      5      -2.4698      1.00000
      6       0.2355      1.00000
      7       3.4253      0.01345
      8       5.9993     -0.00000
      9       6.7245     -0.00000
     10       7.3043     -0.00000
     11       7.9307     -0.00000
     12       8.9728      0.00000
     13       9.1786      0.00000
     14       9.5885      0.00000
     15       9.8246      0.00000
     16      10.3776      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1310      1.00000
      2      -8.1855      1.00000
      3      -6.8108      1.00000
      4      -4.9424      1.00000
      5      -2.4698      1.00000
      6       0.2355      1.00000
      7       3.4253      0.01345
      8       5.9992     -0.00000
      9       6.7245     -0.00000
     10       7.3043     -0.00000
     11       7.9307     -0.00000
     12       8.9725      0.00000
     13       9.1770      0.00000
     14       9.5879      0.00000
     15       9.8198      0.00000
     16      10.2867      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1310      1.00000
      2      -8.1855      1.00000
      3      -6.8108      1.00000
      4      -4.9424      1.00000
      5      -2.4698      1.00000
      6       0.2355      1.00000
      7       3.4253      0.01345
      8       5.9992     -0.00000
      9       6.7245     -0.00000
     10       7.3043     -0.00000
     11       7.9307     -0.00000
     12       8.9724      0.00000
     13       9.1770      0.00000
     14       9.5874      0.00000
     15       9.8199      0.00000
     16      10.2758      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1310      1.00000
      2      -8.1855      1.00000
      3      -6.8108      1.00000
      4      -4.9424      1.00000
      5      -2.4698      1.00000
      6       0.2355      1.00000
      7       3.4253      0.01345
      8       5.9992     -0.00000
      9       6.7245     -0.00000
     10       7.3043     -0.00000
     11       7.9307     -0.00000
     12       8.9724      0.00000
     13       9.1767      0.00000
     14       9.5871      0.00000
     15       9.8198      0.00000
     16      10.2705      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1310      1.00000
      2      -8.1855      1.00000
      3      -6.8108      1.00000
      4      -4.9424      1.00000
      5      -2.4698      1.00000
      6       0.2355      1.00000
      7       3.4253      0.01345
      8       5.9993     -0.00000
      9       6.7245     -0.00000
     10       7.3043     -0.00000
     11       7.9307     -0.00000
     12       8.9724      0.00000
     13       9.1767      0.00000
     14       9.5871      0.00000
     15       9.8194      0.00000
     16      10.2738      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6415      1.00000
      2      -6.6916      1.00000
      3      -5.3098      1.00000
      4      -3.4403      1.00000
      5      -0.9740      1.00000
      6       1.6255      1.00000
      7       3.2047      0.74863
      8       4.2359     -0.00000
      9       5.1280     -0.00000
     10       5.6208     -0.00000
     11       7.1705     -0.00000
     12       7.5022     -0.00000
     13       8.0395     -0.00000
     14       8.5108     -0.00000
     15       9.0404      0.00000
     16       9.6446      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6415      1.00000
      2      -6.6916      1.00000
      3      -5.3098      1.00000
      4      -3.4403      1.00000
      5      -0.9740      1.00000
      6       1.6255      1.00000
      7       3.2047      0.74866
      8       4.2359     -0.00000
      9       5.1280     -0.00000
     10       5.6208     -0.00000
     11       7.1705     -0.00000
     12       7.5022     -0.00000
     13       8.0394     -0.00000
     14       8.5109     -0.00000
     15       9.0405      0.00000
     16       9.6873      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6415      1.00000
      2      -6.6916      1.00000
      3      -5.3098      1.00000
      4      -3.4403      1.00000
      5      -0.9740      1.00000
      6       1.6254      1.00000
      7       3.2047      0.74865
      8       4.2359     -0.00000
      9       5.1280     -0.00000
     10       5.6208     -0.00000
     11       7.1705     -0.00000
     12       7.5022     -0.00000
     13       8.0394     -0.00000
     14       8.5109     -0.00000
     15       9.0406      0.00000
     16       9.6420      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6415      1.00000
      2      -6.6916      1.00000
      3      -5.3098      1.00000
      4      -3.4403      1.00000
      5      -0.9740      1.00000
      6       1.6255      1.00000
      7       3.2047      0.74862
      8       4.2359     -0.00000
      9       5.1280     -0.00000
     10       5.6208     -0.00000
     11       7.1705     -0.00000
     12       7.5022     -0.00000
     13       8.0394     -0.00000
     14       8.5100     -0.00000
     15       9.0438      0.00000
     16       9.7671      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6415      1.00000
      2      -6.6916      1.00000
      3      -5.3098      1.00000
      4      -3.4403      1.00000
      5      -0.9740      1.00000
      6       1.6254      1.00000
      7       3.2047      0.74865
      8       4.2359     -0.00000
      9       5.1280     -0.00000
     10       5.6208     -0.00000
     11       7.1705     -0.00000
     12       7.5022     -0.00000
     13       8.0394     -0.00000
     14       8.5106     -0.00000
     15       9.0410      0.00000
     16       9.6451      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6415      1.00000
      2      -6.6916      1.00000
      3      -5.3098      1.00000
      4      -3.4403      1.00000
      5      -0.9740      1.00000
      6       1.6255      1.00000
      7       3.2047      0.74866
      8       4.2359     -0.00000
      9       5.1280     -0.00000
     10       5.6208     -0.00000
     11       7.1705     -0.00000
     12       7.5022     -0.00000
     13       8.0395     -0.00000
     14       8.5118     -0.00000
     15       9.0405      0.00000
     16       9.6514      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6500      1.00000
      2      -4.6950      1.00000
      3      -3.3110      1.00000
      4      -1.4783      1.00000
      5      -0.2277      1.00000
      6       0.4799      1.00000
      7       1.3389      1.00000
      8       2.4266      1.00000
      9       3.7916     -0.00066
     10       4.1066     -0.00000
     11       6.2501     -0.00000
     12       6.7082     -0.00000
     13       7.7270     -0.00000
     14       8.5072     -0.00000
     15       8.9657      0.00000
     16       9.6209      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6500      1.00000
      2      -4.6950      1.00000
      3      -3.3110      1.00000
      4      -1.4783      1.00000
      5      -0.2277      1.00000
      6       0.4799      1.00000
      7       1.3389      1.00000
      8       2.4266      1.00000
      9       3.7916     -0.00066
     10       4.1066     -0.00000
     11       6.2501     -0.00000
     12       6.7082     -0.00000
     13       7.7278     -0.00000
     14       8.4662     -0.00000
     15       8.9645      0.00000
     16       9.7031      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6500      1.00000
      2      -4.6950      1.00000
      3      -3.3110      1.00000
      4      -1.4783      1.00000
      5      -0.2277      1.00000
      6       0.4799      1.00000
      7       1.3389      1.00000
      8       2.4266      1.00000
      9       3.7916     -0.00066
     10       4.1066     -0.00000
     11       6.2501     -0.00000
     12       6.7082     -0.00000
     13       7.7271     -0.00000
     14       8.4624     -0.00000
     15       8.9483      0.00000
     16       9.4400      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6500      1.00000
      2      -4.6950      1.00000
      3      -3.3110      1.00000
      4      -1.4783      1.00000
      5      -0.2277      1.00000
      6       0.4799      1.00000
      7       1.3389      1.00000
      8       2.4266      1.00000
      9       3.7916     -0.00066
     10       4.1066     -0.00000
     11       6.2501     -0.00000
     12       6.7082     -0.00000
     13       7.7271     -0.00000
     14       8.4604     -0.00000
     15       8.9949      0.00000
     16       9.4026      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6500      1.00000
      2      -4.6950      1.00000
      3      -3.3110      1.00000
      4      -1.4783      1.00000
      5      -0.2277      1.00000
      6       0.4799      1.00000
      7       1.3389      1.00000
      8       2.4266      1.00000
      9       3.7916     -0.00066
     10       4.1066     -0.00000
     11       6.2501     -0.00000
     12       6.7082     -0.00000
     13       7.7302     -0.00000
     14       8.4604     -0.00000
     15       8.9525      0.00000
     16       9.5654      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6500      1.00000
      2      -4.6950      1.00000
      3      -3.3110      1.00000
      4      -1.4783      1.00000
      5      -0.2277      1.00000
      6       0.4799      1.00000
      7       1.3389      1.00000
      8       2.4266      1.00000
      9       3.7916     -0.00066
     10       4.1066     -0.00000
     11       6.2501     -0.00000
     12       6.7082     -0.00000
     13       7.7273     -0.00000
     14       8.4620     -0.00000
     15       8.9432      0.00000
     16       9.6930      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1717      1.00000
      2      -3.1426      1.00000
      3      -2.2150      1.00000
      4      -2.2056      1.00000
      5      -1.0683      1.00000
      6      -0.6752      1.00000
      7       0.8363      1.00000
      8       1.5948      1.00000
      9       3.5838     -0.02384
     10       3.7334     -0.00239
     11       5.8331     -0.00000
     12       6.2184     -0.00000
     13       7.3967     -0.00000
     14       8.1851     -0.00000
     15       9.0104      0.00000
     16       9.3002      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1717      1.00000
      2      -3.1426      1.00000
      3      -2.2151      1.00000
      4      -2.2056      1.00000
      5      -1.0683      1.00000
      6      -0.6752      1.00000
      7       0.8363      1.00000
      8       1.5948      1.00000
      9       3.5838     -0.02384
     10       3.7334     -0.00239
     11       5.8331     -0.00000
     12       6.2184     -0.00000
     13       7.3967     -0.00000
     14       8.1851     -0.00000
     15       9.0041      0.00000
     16       9.2947      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1717      1.00000
      2      -3.1426      1.00000
      3      -2.2150      1.00000
      4      -2.2056      1.00000
      5      -1.0683      1.00000
      6      -0.6752      1.00000
      7       0.8363      1.00000
      8       1.5948      1.00000
      9       3.5838     -0.02384
     10       3.7334     -0.00239
     11       5.8331     -0.00000
     12       6.2184     -0.00000
     13       7.3967     -0.00000
     14       8.1851     -0.00000
     15       9.0041      0.00000
     16       9.2920      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8898      1.00000
      2      -6.9409      1.00000
      3      -5.5601      1.00000
      4      -3.6903      1.00000
      5      -1.2174      1.00000
      6       1.4351      1.00000
      7       4.3264     -0.00000
      8       5.4854     -0.00000
      9       5.8765     -0.00000
     10       6.5073     -0.00000
     11       6.8058     -0.00000
     12       7.3092     -0.00000
     13       7.7838     -0.00000
     14       7.8893     -0.00000
     15       8.0328     -0.00000
     16       9.8506      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8898      1.00000
      2      -6.9409      1.00000
      3      -5.5601      1.00000
      4      -3.6903      1.00000
      5      -1.2174      1.00000
      6       1.4351      1.00000
      7       4.3264     -0.00000
      8       5.4854     -0.00000
      9       5.8765     -0.00000
     10       6.5073     -0.00000
     11       6.8058     -0.00000
     12       7.3092     -0.00000
     13       7.7834     -0.00000
     14       7.8893     -0.00000
     15       8.0325     -0.00000
     16       9.7526      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8898      1.00000
      2      -6.9409      1.00000
      3      -5.5601      1.00000
      4      -3.6903      1.00000
      5      -1.2174      1.00000
      6       1.4351      1.00000
      7       4.3264     -0.00000
      8       5.4854     -0.00000
      9       5.8765     -0.00000
     10       6.5073     -0.00000
     11       6.8058     -0.00000
     12       7.3093     -0.00000
     13       7.7835     -0.00000
     14       7.8893     -0.00000
     15       8.0325     -0.00000
     16       9.5191      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1475      1.00000
      2      -5.1946      1.00000
      3      -3.8088      1.00000
      4      -1.9535      1.00000
      5       0.4321      1.00000
      6       1.9440      1.00000
      7       2.7897      1.00190
      8       3.5285     -0.03453
      9       4.4515     -0.00000
     10       4.6327     -0.00000
     11       5.5078     -0.00000
     12       6.0776     -0.00000
     13       6.6434     -0.00000
     14       7.1734     -0.00000
     15       8.4741     -0.00000
     16       8.8554      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1475      1.00000
      2      -5.1946      1.00000
      3      -3.8088      1.00000
      4      -1.9535      1.00000
      5       0.4321      1.00000
      6       1.9440      1.00000
      7       2.7897      1.00190
      8       3.5285     -0.03453
      9       4.4515     -0.00000
     10       4.6327     -0.00000
     11       5.5078     -0.00000
     12       6.0776     -0.00000
     13       6.6434     -0.00000
     14       7.1735     -0.00000
     15       8.6019     -0.00000
     16       9.1866      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1475      1.00000
      2      -5.1946      1.00000
      3      -3.8088      1.00000
      4      -1.9535      1.00000
      5       0.4321      1.00000
      6       1.9440      1.00000
      7       2.7897      1.00190
      8       3.5285     -0.03453
      9       4.4515     -0.00000
     10       4.6327     -0.00000
     11       5.5078     -0.00000
     12       6.0776     -0.00000
     13       6.6434     -0.00000
     14       7.1735     -0.00000
     15       8.6029     -0.00000
     16       9.0329      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1475      1.00000
      2      -5.1946      1.00000
      3      -3.8088      1.00000
      4      -1.9535      1.00000
      5       0.4321      1.00000
      6       1.9440      1.00000
      7       2.7897      1.00190
      8       3.5285     -0.03453
      9       4.4515     -0.00000
     10       4.6327     -0.00000
     11       5.5078     -0.00000
     12       6.0776     -0.00000
     13       6.6436     -0.00000
     14       7.1734     -0.00000
     15       8.4719     -0.00000
     16       8.8377      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1475      1.00000
      2      -5.1946      1.00000
      3      -3.8088      1.00000
      4      -1.9535      1.00000
      5       0.4321      1.00000
      6       1.9440      1.00000
      7       2.7897      1.00190
      8       3.5285     -0.03453
      9       4.4515     -0.00000
     10       4.6327     -0.00000
     11       5.5078     -0.00000
     12       6.0776     -0.00000
     13       6.6435     -0.00000
     14       7.1738     -0.00000
     15       8.4767     -0.00000
     16       9.0356      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1475      1.00000
      2      -5.1946      1.00000
      3      -3.8088      1.00000
      4      -1.9535      1.00000
      5       0.4321      1.00000
      6       1.9440      1.00000
      7       2.7897      1.00190
      8       3.5285     -0.03453
      9       4.4515     -0.00000
     10       4.6327     -0.00000
     11       5.5078     -0.00000
     12       6.0776     -0.00000
     13       6.6434     -0.00000
     14       7.1735     -0.00000
     15       8.8182      0.00000
     16       9.2253      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9009      1.00000
      2      -2.9498      1.00000
      3      -1.5845      1.00000
      4      -1.1686      1.00000
      5      -0.3249      1.00000
      6       0.1997      1.00000
      7       1.3204      1.00000
      8       2.8094      1.00281
      9       3.1843      0.81810
     10       4.1111     -0.00000
     11       4.8321     -0.00000
     12       5.6161     -0.00000
     13       5.8938     -0.00000
     14       6.7916     -0.00000
     15       7.9304     -0.00000
     16       8.2953     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9009      1.00000
      2      -2.9498      1.00000
      3      -1.5845      1.00000
      4      -1.1686      1.00000
      5      -0.3249      1.00000
      6       0.1997      1.00000
      7       1.3204      1.00000
      8       2.8094      1.00281
      9       3.1843      0.81814
     10       4.1111     -0.00000
     11       4.8321     -0.00000
     12       5.6161     -0.00000
     13       5.8938     -0.00000
     14       6.7917     -0.00000
     15       7.9247     -0.00000
     16       8.3896     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9009      1.00000
      2      -2.9498      1.00000
      3      -1.5845      1.00000
      4      -1.1686      1.00000
      5      -0.3249      1.00000
      6       0.1997      1.00000
      7       1.3204      1.00000
      8       2.8094      1.00281
      9       3.1844      0.81807
     10       4.1112     -0.00000
     11       4.8321     -0.00000
     12       5.6161     -0.00000
     13       5.8938     -0.00000
     14       6.7917     -0.00000
     15       7.9232     -0.00000
     16       8.3225     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9009      1.00000
      2      -2.9498      1.00000
      3      -1.5845      1.00000
      4      -1.1686      1.00000
      5      -0.3249      1.00000
      6       0.1997      1.00000
      7       1.3204      1.00000
      8       2.8094      1.00281
      9       3.1844      0.81807
     10       4.1112     -0.00000
     11       4.8321     -0.00000
     12       5.6161     -0.00000
     13       5.8939     -0.00000
     14       6.7917     -0.00000
     15       7.9262     -0.00000
     16       8.4327     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9009      1.00000
      2      -2.9498      1.00000
      3      -1.5845      1.00000
      4      -1.1686      1.00000
      5      -0.3249      1.00000
      6       0.1997      1.00000
      7       1.3204      1.00000
      8       2.8094      1.00281
      9       3.1844      0.81804
     10       4.1112     -0.00000
     11       4.8321     -0.00000
     12       5.6161     -0.00000
     13       5.8938     -0.00000
     14       6.7916     -0.00000
     15       7.9267     -0.00000
     16       8.3659     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9009      1.00000
      2      -2.9498      1.00000
      3      -1.5845      1.00000
      4      -1.1686      1.00000
      5      -0.3249      1.00000
      6       0.1997      1.00000
      7       1.3204      1.00000
      8       2.8094      1.00281
      9       3.1843      0.81814
     10       4.1111     -0.00000
     11       4.8321     -0.00000
     12       5.6161     -0.00000
     13       5.8939     -0.00000
     14       6.7916     -0.00000
     15       7.9419     -0.00000
     16       8.3999     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1489      1.00000
      2      -3.1978      1.00000
      3      -1.8206      1.00000
      4      -0.0466      1.00000
      5       1.2419      1.00000
      6       1.2551      1.00000
      7       1.7652      1.00000
      8       2.1896      1.00000
      9       2.9273      1.01858
     10       3.4515     -0.01517
     11       4.2101     -0.00000
     12       5.3040     -0.00000
     13       5.3671     -0.00000
     14       6.0304     -0.00000
     15       7.8766     -0.00000
     16       8.0305     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1489      1.00000
      2      -3.1978      1.00000
      3      -1.8206      1.00000
      4      -0.0466      1.00000
      5       1.2419      1.00000
      6       1.2551      1.00000
      7       1.7652      1.00000
      8       2.1896      1.00000
      9       2.9273      1.01858
     10       3.4515     -0.01519
     11       4.2101     -0.00000
     12       5.3040     -0.00000
     13       5.3671     -0.00000
     14       6.0304     -0.00000
     15       7.8561     -0.00000
     16       7.9259     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1489      1.00000
      2      -3.1978      1.00000
      3      -1.8206      1.00000
      4      -0.0466      1.00000
      5       1.2419      1.00000
      6       1.2551      1.00000
      7       1.7652      1.00000
      8       2.1896      1.00000
      9       2.9273      1.01858
     10       3.4515     -0.01519
     11       4.2101     -0.00000
     12       5.3040     -0.00000
     13       5.3671     -0.00000
     14       6.0304     -0.00000
     15       7.8823     -0.00000
     16       7.9707     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6714      1.00000
      2      -1.6396      1.00000
      3      -0.7452      1.00000
      4      -0.7130      1.00000
      5       0.3821      1.00000
      6       0.7504      1.00000
      7       1.0440      1.00000
      8       1.7893      1.00000
      9       2.3340      1.00000
     10       2.6001      1.00001
     11       3.9182     -0.00002
     12       5.2025     -0.00000
     13       5.4262     -0.00000
     14       5.6120     -0.00000
     15       7.3115     -0.00000
     16       7.6860     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6714      1.00000
      2      -1.6396      1.00000
      3      -0.7452      1.00000
      4      -0.7130      1.00000
      5       0.3821      1.00000
      6       0.7504      1.00000
      7       1.0440      1.00000
      8       1.7892      1.00000
      9       2.3340      1.00000
     10       2.6001      1.00001
     11       3.9182     -0.00002
     12       5.2025     -0.00000
     13       5.4262     -0.00000
     14       5.6120     -0.00000
     15       7.3098     -0.00000
     16       7.6378     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6714      1.00000
      2      -1.6396      1.00000
      3      -0.7452      1.00000
      4      -0.7130      1.00000
      5       0.3821      1.00000
      6       0.7504      1.00000
      7       1.0440      1.00000
      8       1.7893      1.00000
      9       2.3340      1.00000
     10       2.6001      1.00001
     11       3.9182     -0.00002
     12       5.2025     -0.00000
     13       5.4262     -0.00000
     14       5.6120     -0.00000
     15       7.3069     -0.00000
     16       7.6493     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.063  13.763   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.763  23.488   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.758   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 pseudopotential strength for first ion, spin component:           2
  8.063  13.763  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.763  23.488  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.758   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
116.329 -62.132  -0.000  -0.067  -0.000   0.000  -0.025   0.000
-62.132  33.185   0.000   0.027   0.000  -0.000   0.015  -0.000
 -0.000   0.000   2.119  -0.000   0.000  -0.328   0.000  -0.000
 -0.067   0.027  -0.000   1.653   0.000   0.000  -0.254  -0.000
 -0.000   0.000   0.000   0.000   2.119   0.000  -0.000  -0.328
  0.000  -0.000  -0.328   0.000   0.000   0.051   0.000  -0.000
 -0.025   0.015   0.000  -0.254  -0.000   0.000   0.039   0.000
  0.000  -0.000  -0.000  -0.000  -0.328  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.001  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0009: real time      0.0009
    FORHF :  cpu time    197.3322: real time    198.0788
    FORNL :  cpu time      0.0792: real time      0.0795
    FORCOR:  cpu time      1.1846: real time      1.1873
    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
 -----------------------------------------------------------------------------------------------
   -.125E-04 -.583E-05 0.183E+03   0.505E-13 0.258E-13 -.182E+03   0.147E-04 0.515E-05 -.124E+01
   0.120E-04 0.294E-05 0.914E+02   -.443E-14 0.401E-14 -.915E+02   -.143E-04 -.421E-05 0.357E+00
   0.709E-05 0.752E-05 0.229E+00   -.143E-12 -.843E-13 -.120E+00   -.406E-05 -.767E-05 -.210E+00
   0.178E-04 0.101E-04 -.933E+02   0.138E-12 0.792E-13 0.932E+02   -.113E-04 -.179E-04 0.136E+00
   0.261E-04 0.252E-05 -.181E+03   -.361E-13 -.213E-13 0.180E+03   -.305E-04 0.423E-06 0.924E+00
 -----------------------------------------------------------------------------------------------
   0.525E-04 0.179E-04 0.461E-01   0.439E-14 0.346E-14 -.284E-13   -.455E-04 -.242E-04 -.324E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001      0.000001     -0.090265
      0.00000      0.00000      2.33311        -0.000003      0.000000      0.188877
      1.42873      0.82488      4.66621         0.000001      0.000001     -0.097347
      2.85746      1.64976      6.96152         0.000007     -0.000007      0.035689
      0.00000      0.00000      9.35271        -0.000005      0.000005     -0.036954
 -----------------------------------------------------------------------------------
    total drift:                                0.000006     -0.000007      0.013221


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88650598 eV

  energy  without entropy=      -13.88616459  energy(sigma->0) =      -13.88639219
 
 d Force = 0.3284528E-03[-0.106E-02, 0.172E-02]  d Energy = 0.4580073E-03-0.130E-03
 d Force = 0.8291147E-01[ 0.706E-01, 0.952E-01]  d Ewald  = 0.8291759E-01-0.612E-05


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


    POTLOK:  cpu time      1.1947: real time      1.1975


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




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


    WAVPRE:  cpu time      0.0034: real time      0.0484
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0514: real time      0.0515
    POTLOK:  cpu time      1.1945: real time      1.1973
    EDDIAG:  cpu time    256.5212: real time    257.5279
    CHARGE:  cpu time      0.1099: real time      0.1103
 writing wavefunctions
     LOOP+:  cpu time   4044.5148: real time   4060.5175


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


    POTLOK:  cpu time      0.4193: real time      0.4207
    SETDIJ:  cpu time      0.7710: real time      0.7726
    TRIAL :  cpu time    254.9928: real time    255.9778
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1120: real time      0.1124
    --------------------------------------------
      LOOP:  cpu time    256.2994: real time    257.3084

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1419883E-02  (-0.1151790E-02)
 number of electron      15.0000000 magnetization      -0.0000020
 augmentation part       -0.0012008 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45919417
  -Hartree energ DENC   =      -704.55615625
  -exchange      EXHF   =        33.31945807
  -V(xc)+E(xc)   XCENC  =       -83.53710059
  PAW double counting   =    101622.92214454  -101521.96858670
  entropy T*S    EENTRO =        -0.00074451
  eigenvalues    EBANDS =       -35.10459724
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88507863 eV

  energy without entropy =      -13.88433412  energy(sigma->0) =      -13.88483046
  exchange ACFDT corr.  =        -0.00326701  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4221: real time      0.4235
    SETDIJ:  cpu time      0.7706: real time      0.7722
    TRIAL :  cpu time    255.1215: real time    256.1145
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1118: real time      0.1122
    --------------------------------------------
      LOOP:  cpu time    256.4286: real time    257.4250

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6543403E-03  (-0.8198036E-03)
 number of electron      15.0000000 magnetization      -0.0000017
 augmentation part       -0.0011973 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45919417
  -Hartree energ DENC   =      -705.00560565
  -exchange      EXHF   =        33.32147665
  -V(xc)+E(xc)   XCENC  =       -83.53634400
  PAW double counting   =    101628.62658915  -101527.67309840
  entropy T*S    EENTRO =        -0.00071958
  eigenvalues    EBANDS =       -34.65858464
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88573297 eV

  energy without entropy =      -13.88501339  energy(sigma->0) =      -13.88549311
  exchange ACFDT corr.  =        -0.00323386  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4224: real time      0.4239
    SETDIJ:  cpu time      0.7707: real time      0.7720
    TRIAL :  cpu time    255.4564: real time    256.4454
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1108: real time      0.1112
    --------------------------------------------
      LOOP:  cpu time    256.7629: real time    257.7551

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5041203E-03  (-0.2990419E-03)
 number of electron      15.0000000 magnetization      -0.0000013
 augmentation part       -0.0011925 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45919417
  -Hartree energ DENC   =      -705.23764838
  -exchange      EXHF   =        33.32283373
  -V(xc)+E(xc)   XCENC  =       -83.53580822
  PAW double counting   =    101634.96512989  -101534.01166136
  entropy T*S    EENTRO =        -0.00076668
  eigenvalues    EBANDS =       -34.42894158
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88623709 eV

  energy without entropy =      -13.88547041  energy(sigma->0) =      -13.88598153
  exchange ACFDT corr.  =        -0.00322081  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4233: real time      0.4247
    SETDIJ:  cpu time      0.7710: real time      0.7723
    TRIAL :  cpu time    255.0299: real time    256.0135
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1120: real time      0.1123
    --------------------------------------------
      LOOP:  cpu time    256.3388: real time    257.3255

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2030046E-03  (-0.1555108E-03)
 number of electron      15.0000000 magnetization      -0.0000011
 augmentation part       -0.0011863 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45919417
  -Hartree energ DENC   =      -705.15580436
  -exchange      EXHF   =        33.32286933
  -V(xc)+E(xc)   XCENC  =       -83.53575286
  PAW double counting   =    101639.73427762  -101538.78083124
  entropy T*S    EENTRO =        -0.00080912
  eigenvalues    EBANDS =       -34.51101033
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88644009 eV

  energy without entropy =      -13.88563097  energy(sigma->0) =      -13.88617039
  exchange ACFDT corr.  =        -0.00324062  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4228: real time      0.4243
    SETDIJ:  cpu time      0.7682: real time      0.7696
    TRIAL :  cpu time    255.7969: real time    256.7840
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1122: real time      0.1126
    --------------------------------------------
      LOOP:  cpu time    257.1029: real time    258.0931

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7758961E-04  (-0.1104191E-03)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0011790 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45919417
  -Hartree energ DENC   =      -705.05244444
  -exchange      EXHF   =        33.32246684
  -V(xc)+E(xc)   XCENC  =       -83.53586607
  PAW double counting   =    101644.94187416  -101543.98836657
  entropy T*S    EENTRO =        -0.00081041
  eigenvalues    EBANDS =       -34.61395088
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88651768 eV

  energy without entropy =      -13.88570727  energy(sigma->0) =      -13.88624755
  exchange ACFDT corr.  =        -0.00326192  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4228: real time      0.4242
    SETDIJ:  cpu time      0.7685: real time      0.7698
    TRIAL :  cpu time    255.5499: real time    256.5436
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1112: real time      0.1116
    --------------------------------------------
      LOOP:  cpu time    256.8551: real time    257.8520

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7143039E-04  (-0.4742104E-04)
 number of electron      15.0000000 magnetization      -0.0000007
 augmentation part       -0.0011722 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45919417
  -Hartree energ DENC   =      -705.06766348
  -exchange      EXHF   =        33.32222542
  -V(xc)+E(xc)   XCENC  =       -83.53594032
  PAW double counting   =    101652.13716059  -101551.18360144
  entropy T*S    EENTRO =        -0.00080476
  eigenvalues    EBANDS =       -34.59853788
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88658911 eV

  energy without entropy =      -13.88578436  energy(sigma->0) =      -13.88632086
  exchange ACFDT corr.  =        -0.00326755  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4225: real time      0.4240
    SETDIJ:  cpu time      0.7705: real time      0.7719
    TRIAL :  cpu time    255.4338: real time    256.4224
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1116: real time      0.1120
    --------------------------------------------
      LOOP:  cpu time    256.7411: real time    257.7328

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3308965E-04  (-0.2623542E-04)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0011666 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45919417
  -Hartree energ DENC   =      -705.10178123
  -exchange      EXHF   =        33.32203062
  -V(xc)+E(xc)   XCENC  =       -83.53600297
  PAW double counting   =    101659.59525313  -101558.64164731
  entropy T*S    EENTRO =        -0.00081364
  eigenvalues    EBANDS =       -34.56424809
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88662220 eV

  energy without entropy =      -13.88580856  energy(sigma->0) =      -13.88635099
  exchange ACFDT corr.  =        -0.00327013  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4220: real time      0.4234
    SETDIJ:  cpu time      0.7691: real time      0.7704
    TRIAL :  cpu time    255.6275: real time    256.6167
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1103: real time      0.1107
    --------------------------------------------
      LOOP:  cpu time    256.9315: real time    257.9239

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1544151E-04  (-0.1788036E-04)
 number of electron      15.0000000 magnetization      -0.0000005
 augmentation part       -0.0011625 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45919417
  -Hartree energ DENC   =      -705.07971053
  -exchange      EXHF   =        33.32179322
  -V(xc)+E(xc)   XCENC  =       -83.53608441
  PAW double counting   =    101665.99658837  -101565.04298262
  entropy T*S    EENTRO =        -0.00082660
  eigenvalues    EBANDS =       -34.58600645
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88663765 eV

  energy without entropy =      -13.88581104  energy(sigma->0) =      -13.88636211
  exchange ACFDT corr.  =        -0.00327734  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4227: real time      0.4241
    SETDIJ:  cpu time      0.7696: real time      0.7709
    TRIAL :  cpu time    256.0793: real time    257.0708
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1122: real time      0.1126
    --------------------------------------------
      LOOP:  cpu time    257.3864: real time    258.3811

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1155269E-04  (-0.7659982E-05)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0011594 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45919417
  -Hartree energ DENC   =      -705.04141269
  -exchange      EXHF   =        33.32163969
  -V(xc)+E(xc)   XCENC  =       -83.53614114
  PAW double counting   =    101671.39245231  -101570.43885828
  entropy T*S    EENTRO =        -0.00083307
  eigenvalues    EBANDS =       -34.62408091
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88664920 eV

  energy without entropy =      -13.88581613  energy(sigma->0) =      -13.88637151
  exchange ACFDT corr.  =        -0.00328470  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4228: real time      0.4242
    SETDIJ:  cpu time      0.7691: real time      0.7704
    TRIAL :  cpu time    255.4249: real time    256.4106
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    255.3347: real time    256.3159
    CHARGE:  cpu time      0.1123: real time      0.1127
    --------------------------------------------
      LOOP:  cpu time    512.0665: real time    514.0366

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6155305E-05  (-0.5868955E-05)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0011568 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45919417
  -Hartree energ DENC   =      -705.03538370
  -exchange      EXHF   =        33.32175867
  -V(xc)+E(xc)   XCENC  =       -83.53613969
  PAW double counting   =    101676.08398258  -101575.13039123
  entropy T*S    EENTRO =        -0.00083341
  eigenvalues    EBANDS =       -34.63012094
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88665535 eV

  energy without entropy =      -13.88582195  energy(sigma->0) =      -13.88637755
  exchange ACFDT corr.  =        -0.00328863  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9222


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7896       2 -69.7039       3 -69.7686       4 -69.7111       5 -69.8277
 
 
 
 E-fermi :   3.2699     XC(G=0):  -5.1132     alpha+bet : -8.9779

 Fermi energy:         3.2699210336

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8648      1.00000
      2      -9.9359      1.00000
      3      -8.5672      1.00000
      4      -6.6950      1.00000
      5      -4.2569      1.00000
      6      -1.5061      1.00000
      7       1.7436      1.00000
      8       4.6682     -0.00000
      9       5.3580     -0.00000
     10       7.9100     -0.00000
     11       8.0019     -0.00000
     12      11.8874      0.00000
     13      12.2019      0.00000
     14      16.0828      0.00000
     15      16.2064      0.00000
     16      16.4163      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6171      1.00000
      2      -9.6876      1.00000
      3      -8.3176      1.00000
      4      -6.4436      1.00000
      5      -4.0002      1.00000
      6      -1.2552      1.00000
      7       1.9979      1.00000
      8       4.8862     -0.00000
      9       5.5657     -0.00000
     10       8.1095     -0.00000
     11       8.1976     -0.00000
     12      12.0262      0.00000
     13      12.3037      0.00000
     14      12.8416      0.00000
     15      13.6076      0.00000
     16      14.2033      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6171      1.00000
      2      -9.6876      1.00000
      3      -8.3176      1.00000
      4      -6.4436      1.00000
      5      -4.0002      1.00000
      6      -1.2552      1.00000
      7       1.9979      1.00000
      8       4.8862     -0.00000
      9       5.5657     -0.00000
     10       8.1095     -0.00000
     11       8.1976     -0.00000
     12      12.0262      0.00000
     13      12.3037      0.00000
     14      12.8416      0.00000
     15      13.6087      0.00000
     16      14.2812      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6171      1.00000
      2      -9.6876      1.00000
      3      -8.3176      1.00000
      4      -6.4436      1.00000
      5      -4.0002      1.00000
      6      -1.2552      1.00000
      7       1.9979      1.00000
      8       4.8862     -0.00000
      9       5.5657     -0.00000
     10       8.1095     -0.00000
     11       8.1976     -0.00000
     12      12.0262      0.00000
     13      12.3037      0.00000
     14      12.8416      0.00000
     15      13.6083      0.00000
     16      14.4857      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8737      1.00000
      2      -8.9424      1.00000
      3      -7.5686      1.00000
      4      -5.6898      1.00000
      5      -3.2329      1.00000
      6      -0.5060      1.00000
      7       2.7343      1.00052
      8       5.5111     -0.00000
      9       6.1797     -0.00000
     10       8.3971     -0.00000
     11       8.7449      0.00000
     12       9.2850      0.00000
     13       9.7383      0.00000
     14      10.8125      0.00000
     15      12.3056      0.00000
     16      12.6461      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8737      1.00000
      2      -8.9424      1.00000
      3      -7.5686      1.00000
      4      -5.6898      1.00000
      5      -3.2329      1.00000
      6      -0.5060      1.00000
      7       2.7343      1.00052
      8       5.5111     -0.00000
      9       6.1797     -0.00000
     10       8.3971     -0.00000
     11       8.7449      0.00000
     12       9.2850      0.00000
     13       9.7383      0.00000
     14      10.8125      0.00000
     15      12.5673      0.00000
     16      12.6730      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8737      1.00000
      2      -8.9424      1.00000
      3      -7.5686      1.00000
      4      -5.6898      1.00000
      5      -3.2329      1.00000
      6      -0.5060      1.00000
      7       2.7343      1.00052
      8       5.5111     -0.00000
      9       6.1797     -0.00000
     10       8.3971     -0.00000
     11       8.7449      0.00000
     12       9.2850      0.00000
     13       9.7382      0.00000
     14      10.8125      0.00000
     15      12.3005      0.00000
     16      12.6328      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6339      1.00000
      2      -7.6992      1.00000
      3      -6.3190      1.00000
      4      -4.4349      1.00000
      5      -1.9666      1.00000
      6       0.7171      1.00000
      7       3.7472     -0.00184
      8       5.0361     -0.00000
      9       5.9698     -0.00000
     10       6.7156     -0.00000
     11       7.1840     -0.00000
     12       7.3334     -0.00000
     13       8.8195      0.00000
     14       9.7195      0.00000
     15       9.9630      0.00000
     16      11.3819      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6339      1.00000
      2      -7.6992      1.00000
      3      -6.3190      1.00000
      4      -4.4349      1.00000
      5      -1.9666      1.00000
      6       0.7171      1.00000
      7       3.7472     -0.00184
      8       5.0361     -0.00000
      9       5.9698     -0.00000
     10       6.7156     -0.00000
     11       7.1840     -0.00000
     12       7.3334     -0.00000
     13       8.8195      0.00000
     14       9.7189      0.00000
     15       9.9625      0.00000
     16      10.8678      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6339      1.00000
      2      -7.6992      1.00000
      3      -6.3190      1.00000
      4      -4.4349      1.00000
      5      -1.9666      1.00000
      6       0.7171      1.00000
      7       3.7472     -0.00184
      8       5.0361     -0.00000
      9       5.9699     -0.00000
     10       6.7156     -0.00000
     11       7.1840     -0.00000
     12       7.3334     -0.00000
     13       8.8195      0.00000
     14       9.7189      0.00000
     15       9.9625      0.00000
     16      10.8683      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8946      1.00000
      2      -5.9546      1.00000
      3      -4.5677      1.00000
      4      -2.6890      1.00000
      5      -0.2834      1.00000
      6       1.2184      1.00000
      7       2.1056      1.00000
      8       2.8674      1.00782
      9       3.7807     -0.00087
     10       5.4803     -0.00000
     11       5.7045     -0.00000
     12       7.7200     -0.00000
     13       8.1965     -0.00000
     14       8.6838     -0.00000
     15       9.9733      0.00000
     16      11.0829      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8946      1.00000
      2      -5.9546      1.00000
      3      -4.5677      1.00000
      4      -2.6890      1.00000
      5      -0.2834      1.00000
      6       1.2184      1.00000
      7       2.1056      1.00000
      8       2.8674      1.00782
      9       3.7807     -0.00087
     10       5.4803     -0.00000
     11       5.7045     -0.00000
     12       7.7200     -0.00000
     13       8.1965     -0.00000
     14       8.6838     -0.00000
     15      10.0088      0.00000
     16      10.9942      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8946      1.00000
      2      -5.9546      1.00000
      3      -4.5677      1.00000
      4      -2.6890      1.00000
      5      -0.2834      1.00000
      6       1.2184      1.00000
      7       2.1056      1.00000
      8       2.8674      1.00782
      9       3.7807     -0.00087
     10       5.4803     -0.00000
     11       5.7045     -0.00000
     12       7.7200     -0.00000
     13       8.1965     -0.00000
     14       8.6838     -0.00000
     15       9.9671      0.00000
     16      10.9273      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6519      1.00000
      2      -3.7090      1.00000
      3      -2.3357      1.00000
      4      -1.9185      1.00000
      5      -1.0661      1.00000
      6      -0.5174      1.00000
      7       0.5886      1.00000
      8       2.1855      1.00000
      9       2.5960      1.00001
     10       4.6584     -0.00000
     11       4.8746     -0.00000
     12       7.1630     -0.00000
     13       7.6279     -0.00000
     14       9.7801      0.00000
     15       9.9974      0.00000
     16      10.5051      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6519      1.00000
      2      -3.7090      1.00000
      3      -2.3357      1.00000
      4      -1.9185      1.00000
      5      -1.0661      1.00000
      6      -0.5174      1.00000
      7       0.5886      1.00000
      8       2.1855      1.00000
      9       2.5960      1.00001
     10       4.6584     -0.00000
     11       4.8746     -0.00000
     12       7.1630     -0.00000
     13       7.6279     -0.00000
     14       9.7776      0.00000
     15       9.9966      0.00000
     16      10.5090      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6519      1.00000
      2      -3.7090      1.00000
      3      -2.3357      1.00000
      4      -1.9185      1.00000
      5      -1.0661      1.00000
      6      -0.5174      1.00000
      7       0.5887      1.00000
      8       2.1855      1.00000
      9       2.5960      1.00001
     10       4.6584     -0.00000
     11       4.8746     -0.00000
     12       7.1630     -0.00000
     13       7.6279     -0.00000
     14       9.7781      0.00000
     15       9.9901      0.00000
     16      10.5087      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1216      1.00000
      2      -9.1909      1.00000
      3      -7.8183      1.00000
      4      -5.9410      1.00000
      5      -3.4882      1.00000
      6      -0.7549      1.00000
      7       2.4942      1.00000
      8       5.3114     -0.00000
      9       5.9777     -0.00000
     10       8.4895     -0.00000
     11       8.5521     -0.00000
     12      11.0058      0.00000
     13      11.0397      0.00000
     14      11.5413      0.00000
     15      11.6928      0.00000
     16      12.6248      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1216      1.00000
      2      -9.1909      1.00000
      3      -7.8183      1.00000
      4      -5.9410      1.00000
      5      -3.4882      1.00000
      6      -0.7549      1.00000
      7       2.4942      1.00000
      8       5.3114     -0.00000
      9       5.9777     -0.00000
     10       8.4895     -0.00000
     11       8.5521     -0.00000
     12      11.0046      0.00000
     13      11.0408      0.00000
     14      11.5445      0.00000
     15      11.7164      0.00000
     16      12.5894      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1216      1.00000
      2      -9.1909      1.00000
      3      -7.8183      1.00000
      4      -5.9410      1.00000
      5      -3.4882      1.00000
      6      -0.7549      1.00000
      7       2.4942      1.00000
      8       5.3114     -0.00000
      9       5.9777     -0.00000
     10       8.4895     -0.00000
     11       8.5521     -0.00000
     12      11.0048      0.00000
     13      11.0406      0.00000
     14      11.5462      0.00000
     15      11.7116      0.00000
     16      12.6046      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1300      1.00000
      2      -8.1968      1.00000
      3      -6.8190      1.00000
      4      -4.9367      1.00000
      5      -2.4708      1.00000
      6       0.2353      1.00000
      7       3.4224      0.01838
      8       6.0033     -0.00000
      9       6.7277     -0.00000
     10       7.3073     -0.00000
     11       7.9198     -0.00000
     12       8.9733      0.00000
     13       9.1702      0.00000
     14       9.5891      0.00000
     15       9.8190      0.00000
     16      10.2661      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1300      1.00000
      2      -8.1968      1.00000
      3      -6.8190      1.00000
      4      -4.9367      1.00000
      5      -2.4708      1.00000
      6       0.2353      1.00000
      7       3.4224      0.01838
      8       6.0033     -0.00000
      9       6.7277     -0.00000
     10       7.3073     -0.00000
     11       7.9198     -0.00000
     12       8.9733      0.00000
     13       9.1702      0.00000
     14       9.5900      0.00000
     15       9.8181      0.00000
     16      10.2672      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1300      1.00000
      2      -8.1968      1.00000
      3      -6.8190      1.00000
      4      -4.9367      1.00000
      5      -2.4708      1.00000
      6       0.2353      1.00000
      7       3.4224      0.01838
      8       6.0033     -0.00000
      9       6.7277     -0.00000
     10       7.3073     -0.00000
     11       7.9198     -0.00000
     12       8.9733      0.00000
     13       9.1702      0.00000
     14       9.5892      0.00000
     15       9.8196      0.00000
     16      10.2748      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1300      1.00000
      2      -8.1968      1.00000
      3      -6.8190      1.00000
      4      -4.9367      1.00000
      5      -2.4708      1.00000
      6       0.2353      1.00000
      7       3.4224      0.01838
      8       6.0033     -0.00000
      9       6.7277     -0.00000
     10       7.3073     -0.00000
     11       7.9198     -0.00000
     12       8.9733      0.00000
     13       9.1702      0.00000
     14       9.5894      0.00000
     15       9.8185      0.00000
     16      10.2654      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1300      1.00000
      2      -8.1968      1.00000
      3      -6.8190      1.00000
      4      -4.9367      1.00000
      5      -2.4708      1.00000
      6       0.2353      1.00000
      7       3.4224      0.01838
      8       6.0033     -0.00000
      9       6.7277     -0.00000
     10       7.3073     -0.00000
     11       7.9198     -0.00000
     12       8.9735      0.00000
     13       9.1703      0.00000
     14       9.5898      0.00000
     15       9.8182      0.00000
     16      10.2801      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1300      1.00000
      2      -8.1968      1.00000
      3      -6.8190      1.00000
      4      -4.9367      1.00000
      5      -2.4708      1.00000
      6       0.2353      1.00000
      7       3.4224      0.01838
      8       6.0033     -0.00000
      9       6.7277     -0.00000
     10       7.3073     -0.00000
     11       7.9198     -0.00000
     12       8.9733      0.00000
     13       9.1702      0.00000
     14       9.5892      0.00000
     15       9.8187      0.00000
     16      10.2663      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6404      1.00000
      2      -6.7030      1.00000
      3      -5.3183      1.00000
      4      -3.4345      1.00000
      5      -0.9750      1.00000
      6       1.6251      1.00000
      7       3.2063      0.74574
      8       4.2262     -0.00000
      9       5.1229     -0.00000
     10       5.6133     -0.00000
     11       7.1766     -0.00000
     12       7.5056     -0.00000
     13       8.0426     -0.00000
     14       8.5123     -0.00000
     15       9.0336      0.00000
     16       9.6378      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6404      1.00000
      2      -6.7030      1.00000
      3      -5.3183      1.00000
      4      -3.4345      1.00000
      5      -0.9750      1.00000
      6       1.6251      1.00000
      7       3.2063      0.74573
      8       4.2262     -0.00000
      9       5.1229     -0.00000
     10       5.6133     -0.00000
     11       7.1766     -0.00000
     12       7.5056     -0.00000
     13       8.0425     -0.00000
     14       8.5121     -0.00000
     15       9.0337      0.00000
     16       9.6357      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6404      1.00000
      2      -6.7030      1.00000
      3      -5.3183      1.00000
      4      -3.4345      1.00000
      5      -0.9750      1.00000
      6       1.6251      1.00000
      7       3.2063      0.74573
      8       4.2262     -0.00000
      9       5.1229     -0.00000
     10       5.6133     -0.00000
     11       7.1766     -0.00000
     12       7.5056     -0.00000
     13       8.0425     -0.00000
     14       8.5121     -0.00000
     15       9.0340      0.00000
     16       9.6361      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6404      1.00000
      2      -6.7030      1.00000
      3      -5.3183      1.00000
      4      -3.4345      1.00000
      5      -0.9750      1.00000
      6       1.6251      1.00000
      7       3.2063      0.74574
      8       4.2262     -0.00000
      9       5.1229     -0.00000
     10       5.6133     -0.00000
     11       7.1766     -0.00000
     12       7.5056     -0.00000
     13       8.0425     -0.00000
     14       8.5123     -0.00000
     15       9.0339      0.00000
     16       9.6361      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6404      1.00000
      2      -6.7030      1.00000
      3      -5.3183      1.00000
      4      -3.4345      1.00000
      5      -0.9750      1.00000
      6       1.6251      1.00000
      7       3.2063      0.74573
      8       4.2262     -0.00000
      9       5.1229     -0.00000
     10       5.6133     -0.00000
     11       7.1766     -0.00000
     12       7.5056     -0.00000
     13       8.0425     -0.00000
     14       8.5121     -0.00000
     15       9.0335      0.00000
     16       9.6412      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6404      1.00000
      2      -6.7030      1.00000
      3      -5.3183      1.00000
      4      -3.4345      1.00000
      5      -0.9750      1.00000
      6       1.6251      1.00000
      7       3.2063      0.74573
      8       4.2262     -0.00000
      9       5.1229     -0.00000
     10       5.6133     -0.00000
     11       7.1766     -0.00000
     12       7.5056     -0.00000
     13       8.0425     -0.00000
     14       8.5120     -0.00000
     15       9.0340      0.00000
     16       9.7407      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6486      1.00000
      2      -4.7065      1.00000
      3      -3.3198      1.00000
      4      -1.4729      1.00000
      5      -0.2255      1.00000
      6       0.4712      1.00000
      7       1.3340      1.00000
      8       2.4193      1.00000
      9       3.7915     -0.00069
     10       4.1119     -0.00000
     11       6.2501     -0.00000
     12       6.7056     -0.00000
     13       7.7263     -0.00000
     14       8.4784     -0.00000
     15       8.9644      0.00000
     16       9.6923      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6486      1.00000
      2      -4.7065      1.00000
      3      -3.3198      1.00000
      4      -1.4729      1.00000
      5      -0.2254      1.00000
      6       0.4712      1.00000
      7       1.3340      1.00000
      8       2.4193      1.00000
      9       3.7915     -0.00069
     10       4.1119     -0.00000
     11       6.2501     -0.00000
     12       6.7056     -0.00000
     13       7.7262     -0.00000
     14       8.4611     -0.00000
     15       9.1696      0.00000
     16       9.7229      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6486      1.00000
      2      -4.7065      1.00000
      3      -3.3198      1.00000
      4      -1.4729      1.00000
      5      -0.2255      1.00000
      6       0.4712      1.00000
      7       1.3340      1.00000
      8       2.4193      1.00000
      9       3.7915     -0.00069
     10       4.1119     -0.00000
     11       6.2501     -0.00000
     12       6.7056     -0.00000
     13       7.7274     -0.00000
     14       8.4576     -0.00000
     15       8.9310      0.00000
     16       9.4515      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6486      1.00000
      2      -4.7065      1.00000
      3      -3.3198      1.00000
      4      -1.4729      1.00000
      5      -0.2255      1.00000
      6       0.4712      1.00000
      7       1.3340      1.00000
      8       2.4193      1.00000
      9       3.7915     -0.00069
     10       4.1119     -0.00000
     11       6.2501     -0.00000
     12       6.7056     -0.00000
     13       7.7268     -0.00000
     14       8.4712     -0.00000
     15       8.9309      0.00000
     16       9.6158      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6486      1.00000
      2      -4.7065      1.00000
      3      -3.3198      1.00000
      4      -1.4729      1.00000
      5      -0.2255      1.00000
      6       0.4712      1.00000
      7       1.3340      1.00000
      8       2.4193      1.00000
      9       3.7915     -0.00069
     10       4.1119     -0.00000
     11       6.2501     -0.00000
     12       6.7056     -0.00000
     13       7.7262     -0.00000
     14       8.4983     -0.00000
     15       9.0462      0.00000
     16       9.5952      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6486      1.00000
      2      -4.7065      1.00000
      3      -3.3198      1.00000
      4      -1.4729      1.00000
      5      -0.2254      1.00000
      6       0.4712      1.00000
      7       1.3340      1.00000
      8       2.4193      1.00000
      9       3.7915     -0.00069
     10       4.1119     -0.00000
     11       6.2501     -0.00000
     12       6.7056     -0.00000
     13       7.7263     -0.00000
     14       8.4578     -0.00000
     15       8.9309      0.00000
     16       9.4145      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1702      1.00000
      2      -3.1410      1.00000
      3      -2.2283      1.00000
      4      -2.2153      1.00000
      5      -1.0787      1.00000
      6      -0.6824      1.00000
      7       0.8421      1.00000
      8       1.6004      1.00000
      9       3.5842     -0.02420
     10       3.7310     -0.00255
     11       5.8340     -0.00000
     12       6.2175     -0.00000
     13       7.3977     -0.00000
     14       8.1785     -0.00000
     15       9.0009      0.00000
     16       9.3348      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1702      1.00000
      2      -3.1410      1.00000
      3      -2.2283      1.00000
      4      -2.2153      1.00000
      5      -1.0787      1.00000
      6      -0.6824      1.00000
      7       0.8421      1.00000
      8       1.6004      1.00000
      9       3.5842     -0.02420
     10       3.7310     -0.00255
     11       5.8340     -0.00000
     12       6.2175     -0.00000
     13       7.3977     -0.00000
     14       8.1785     -0.00000
     15       8.9975      0.00000
     16       9.2883      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1702      1.00000
      2      -3.1410      1.00000
      3      -2.2283      1.00000
      4      -2.2153      1.00000
      5      -1.0787      1.00000
      6      -0.6824      1.00000
      7       0.8421      1.00000
      8       1.6005      1.00000
      9       3.5842     -0.02420
     10       3.7310     -0.00255
     11       5.8340     -0.00000
     12       6.2175     -0.00000
     13       7.3977     -0.00000
     14       8.1785     -0.00000
     15       8.9978      0.00000
     16       9.2959      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8887      1.00000
      2      -6.9523      1.00000
      3      -5.5686      1.00000
      4      -3.6844      1.00000
      5      -1.2183      1.00000
      6       1.4349      1.00000
      7       4.3251     -0.00000
      8       5.4865     -0.00000
      9       5.8749     -0.00000
     10       6.4983     -0.00000
     11       6.7944     -0.00000
     12       7.3086     -0.00000
     13       7.7816     -0.00000
     14       7.8912     -0.00000
     15       8.0266     -0.00000
     16       9.4670      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8887      1.00000
      2      -6.9523      1.00000
      3      -5.5686      1.00000
      4      -3.6844      1.00000
      5      -1.2183      1.00000
      6       1.4349      1.00000
      7       4.3251     -0.00000
      8       5.4865     -0.00000
      9       5.8749     -0.00000
     10       6.4983     -0.00000
     11       6.7944     -0.00000
     12       7.3086     -0.00000
     13       7.7816     -0.00000
     14       7.8912     -0.00000
     15       8.0266     -0.00000
     16       9.5810      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8887      1.00000
      2      -6.9523      1.00000
      3      -5.5686      1.00000
      4      -3.6844      1.00000
      5      -1.2183      1.00000
      6       1.4349      1.00000
      7       4.3251     -0.00000
      8       5.4865     -0.00000
      9       5.8749     -0.00000
     10       6.4983     -0.00000
     11       6.7944     -0.00000
     12       7.3086     -0.00000
     13       7.7816     -0.00000
     14       7.8913     -0.00000
     15       8.0266     -0.00000
     16       9.4806      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1463      1.00000
      2      -5.2061      1.00000
      3      -3.8175      1.00000
      4      -1.9477      1.00000
      5       0.4310      1.00000
      6       1.9446      1.00000
      7       2.7841      1.00163
      8       3.5235     -0.03511
      9       4.4437     -0.00000
     10       4.6331     -0.00000
     11       5.5001     -0.00000
     12       6.0787     -0.00000
     13       6.6386     -0.00000
     14       7.1704     -0.00000
     15       8.5380     -0.00000
     16       8.9238      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1463      1.00000
      2      -5.2061      1.00000
      3      -3.8175      1.00000
      4      -1.9477      1.00000
      5       0.4310      1.00000
      6       1.9446      1.00000
      7       2.7841      1.00163
      8       3.5235     -0.03511
      9       4.4437     -0.00000
     10       4.6331     -0.00000
     11       5.5001     -0.00000
     12       6.0787     -0.00000
     13       6.6386     -0.00000
     14       7.1693     -0.00000
     15       8.4857     -0.00000
     16       8.8565      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1463      1.00000
      2      -5.2061      1.00000
      3      -3.8175      1.00000
      4      -1.9477      1.00000
      5       0.4310      1.00000
      6       1.9446      1.00000
      7       2.7841      1.00163
      8       3.5235     -0.03511
      9       4.4437     -0.00000
     10       4.6331     -0.00000
     11       5.5001     -0.00000
     12       6.0787     -0.00000
     13       6.6386     -0.00000
     14       7.1693     -0.00000
     15       8.4720     -0.00000
     16       8.8260      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1463      1.00000
      2      -5.2061      1.00000
      3      -3.8175      1.00000
      4      -1.9477      1.00000
      5       0.4310      1.00000
      6       1.9446      1.00000
      7       2.7841      1.00163
      8       3.5235     -0.03511
      9       4.4437     -0.00000
     10       4.6331     -0.00000
     11       5.5001     -0.00000
     12       6.0787     -0.00000
     13       6.6386     -0.00000
     14       7.1697     -0.00000
     15       8.5059     -0.00000
     16       8.8559      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1463      1.00000
      2      -5.2061      1.00000
      3      -3.8175      1.00000
      4      -1.9477      1.00000
      5       0.4310      1.00000
      6       1.9446      1.00000
      7       2.7841      1.00163
      8       3.5235     -0.03511
      9       4.4437     -0.00000
     10       4.6331     -0.00000
     11       5.5001     -0.00000
     12       6.0787     -0.00000
     13       6.6386     -0.00000
     14       7.1694     -0.00000
     15       8.4745     -0.00000
     16       8.9303      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1463      1.00000
      2      -5.2061      1.00000
      3      -3.8175      1.00000
      4      -1.9477      1.00000
      5       0.4310      1.00000
      6       1.9446      1.00000
      7       2.7841      1.00163
      8       3.5235     -0.03511
      9       4.4437     -0.00000
     10       4.6331     -0.00000
     11       5.5001     -0.00000
     12       6.0787     -0.00000
     13       6.6386     -0.00000
     14       7.1693     -0.00000
     15       8.6512     -0.00000
     16       9.1660      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8995      1.00000
      2      -2.9614      1.00000
      3      -1.5935      1.00000
      4      -1.1672      1.00000
      5      -0.3336      1.00000
      6       0.1997      1.00000
      7       1.3150      1.00000
      8       2.8098      1.00275
      9       3.1873      0.81393
     10       4.1129     -0.00000
     11       4.8242     -0.00000
     12       5.6167     -0.00000
     13       5.8889     -0.00000
     14       6.7851     -0.00000
     15       7.9286     -0.00000
     16       8.3283     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8995      1.00000
      2      -2.9614      1.00000
      3      -1.5935      1.00000
      4      -1.1672      1.00000
      5      -0.3336      1.00000
      6       0.1997      1.00000
      7       1.3150      1.00000
      8       2.8098      1.00275
      9       3.1873      0.81392
     10       4.1129     -0.00000
     11       4.8242     -0.00000
     12       5.6167     -0.00000
     13       5.8889     -0.00000
     14       6.7851     -0.00000
     15       7.9310     -0.00000
     16       8.3596     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8995      1.00000
      2      -2.9614      1.00000
      3      -1.5935      1.00000
      4      -1.1672      1.00000
      5      -0.3336      1.00000
      6       0.1997      1.00000
      7       1.3150      1.00000
      8       2.8098      1.00275
      9       3.1873      0.81390
     10       4.1129     -0.00000
     11       4.8242     -0.00000
     12       5.6167     -0.00000
     13       5.8889     -0.00000
     14       6.7851     -0.00000
     15       7.9229     -0.00000
     16       8.3923     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8995      1.00000
      2      -2.9614      1.00000
      3      -1.5935      1.00000
      4      -1.1672      1.00000
      5      -0.3336      1.00000
      6       0.1997      1.00000
      7       1.3150      1.00000
      8       2.8098      1.00275
      9       3.1873      0.81393
     10       4.1129     -0.00000
     11       4.8242     -0.00000
     12       5.6167     -0.00000
     13       5.8889     -0.00000
     14       6.7851     -0.00000
     15       7.9289     -0.00000
     16       8.3479     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8995      1.00000
      2      -2.9614      1.00000
      3      -1.5935      1.00000
      4      -1.1672      1.00000
      5      -0.3336      1.00000
      6       0.1997      1.00000
      7       1.3150      1.00000
      8       2.8098      1.00275
      9       3.1873      0.81391
     10       4.1129     -0.00000
     11       4.8242     -0.00000
     12       5.6167     -0.00000
     13       5.8889     -0.00000
     14       6.7851     -0.00000
     15       7.9641     -0.00000
     16       8.2921     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8995      1.00000
      2      -2.9614      1.00000
      3      -1.5935      1.00000
      4      -1.1672      1.00000
      5      -0.3336      1.00000
      6       0.1997      1.00000
      7       1.3150      1.00000
      8       2.8098      1.00275
      9       3.1873      0.81391
     10       4.1129     -0.00000
     11       4.8242     -0.00000
     12       5.6167     -0.00000
     13       5.8889     -0.00000
     14       6.7851     -0.00000
     15       7.9280     -0.00000
     16       8.4156     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1475      1.00000
      2      -3.2094      1.00000
      3      -1.8297      1.00000
      4      -0.0417      1.00000
      5       1.2453      1.00000
      6       1.2562      1.00000
      7       1.7548      1.00000
      8       2.1807      1.00000
      9       2.9204      1.01670
     10       3.4418     -0.00548
     11       4.2053     -0.00000
     12       5.3041     -0.00000
     13       5.3722     -0.00000
     14       6.0359     -0.00000
     15       7.8667     -0.00000
     16       8.1433     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1475      1.00000
      2      -3.2094      1.00000
      3      -1.8297      1.00000
      4      -0.0417      1.00000
      5       1.2453      1.00000
      6       1.2562      1.00000
      7       1.7548      1.00000
      8       2.1807      1.00000
      9       2.9204      1.01670
     10       3.4418     -0.00549
     11       4.2053     -0.00000
     12       5.3041     -0.00000
     13       5.3722     -0.00000
     14       6.0358     -0.00000
     15       7.8854     -0.00000
     16       7.9194     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1475      1.00000
      2      -3.2094      1.00000
      3      -1.8297      1.00000
      4      -0.0417      1.00000
      5       1.2453      1.00000
      6       1.2562      1.00000
      7       1.7548      1.00000
      8       2.1807      1.00000
      9       2.9204      1.01670
     10       3.4418     -0.00549
     11       4.2053     -0.00000
     12       5.3041     -0.00000
     13       5.3722     -0.00000
     14       6.0358     -0.00000
     15       7.8921     -0.00000
     16       7.9274     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6699      1.00000
      2      -1.6382      1.00000
      3      -0.7543      1.00000
      4      -0.7268      1.00000
      5       0.3711      1.00000
      6       0.7434      1.00000
      7       1.0450      1.00000
      8       1.7821      1.00000
      9       2.3350      1.00000
     10       2.5991      1.00001
     11       3.9174     -0.00002
     12       5.2051     -0.00000
     13       5.4231     -0.00000
     14       5.6160     -0.00000
     15       7.3048     -0.00000
     16       7.6328     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6699      1.00000
      2      -1.6382      1.00000
      3      -0.7543      1.00000
      4      -0.7268      1.00000
      5       0.3711      1.00000
      6       0.7433      1.00000
      7       1.0450      1.00000
      8       1.7821      1.00000
      9       2.3350      1.00000
     10       2.5991      1.00001
     11       3.9174     -0.00002
     12       5.2051     -0.00000
     13       5.4231     -0.00000
     14       5.6160     -0.00000
     15       7.3128     -0.00000
     16       7.6936     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6699      1.00000
      2      -1.6382      1.00000
      3      -0.7543      1.00000
      4      -0.7268      1.00000
      5       0.3711      1.00000
      6       0.7434      1.00000
      7       1.0450      1.00000
      8       1.7821      1.00000
      9       2.3350      1.00000
     10       2.5991      1.00001
     11       3.9174     -0.00002
     12       5.2051     -0.00000
     13       5.4231     -0.00000
     14       5.6160     -0.00000
     15       7.3044     -0.00000
     16       7.6618     -0.00000
 Fermi energy:         3.2699210336

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8648      1.00000
      2      -9.9359      1.00000
      3      -8.5672      1.00000
      4      -6.6950      1.00000
      5      -4.2569      1.00000
      6      -1.5061      1.00000
      7       1.7436      1.00000
      8       4.6682     -0.00000
      9       5.3580     -0.00000
     10       7.9100     -0.00000
     11       8.0019     -0.00000
     12      11.8874      0.00000
     13      12.2019      0.00000
     14      16.0889      0.00000
     15      16.1765      0.00000
     16      16.4733      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6171      1.00000
      2      -9.6876      1.00000
      3      -8.3176      1.00000
      4      -6.4436      1.00000
      5      -4.0002      1.00000
      6      -1.2552      1.00000
      7       1.9979      1.00000
      8       4.8862     -0.00000
      9       5.5657     -0.00000
     10       8.1095     -0.00000
     11       8.1976     -0.00000
     12      12.0262      0.00000
     13      12.3037      0.00000
     14      12.8416      0.00000
     15      13.6081      0.00000
     16      14.3810      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6171      1.00000
      2      -9.6876      1.00000
      3      -8.3176      1.00000
      4      -6.4436      1.00000
      5      -4.0002      1.00000
      6      -1.2552      1.00000
      7       1.9979      1.00000
      8       4.8862     -0.00000
      9       5.5657     -0.00000
     10       8.1095     -0.00000
     11       8.1976     -0.00000
     12      12.0262      0.00000
     13      12.3037      0.00000
     14      12.8416      0.00000
     15      13.6074      0.00000
     16      14.2782      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6171      1.00000
      2      -9.6876      1.00000
      3      -8.3176      1.00000
      4      -6.4436      1.00000
      5      -4.0002      1.00000
      6      -1.2552      1.00000
      7       1.9979      1.00000
      8       4.8862     -0.00000
      9       5.5657     -0.00000
     10       8.1095     -0.00000
     11       8.1976     -0.00000
     12      12.0262      0.00000
     13      12.3037      0.00000
     14      12.8416      0.00000
     15      13.6077      0.00000
     16      14.3066      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8737      1.00000
      2      -8.9424      1.00000
      3      -7.5686      1.00000
      4      -5.6898      1.00000
      5      -3.2329      1.00000
      6      -0.5060      1.00000
      7       2.7343      1.00052
      8       5.5111     -0.00000
      9       6.1797     -0.00000
     10       8.3970     -0.00000
     11       8.7449      0.00000
     12       9.2850      0.00000
     13       9.7382      0.00000
     14      10.8125      0.00000
     15      12.3013      0.00000
     16      12.7000      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8737      1.00000
      2      -8.9424      1.00000
      3      -7.5686      1.00000
      4      -5.6898      1.00000
      5      -3.2329      1.00000
      6      -0.5060      1.00000
      7       2.7343      1.00052
      8       5.5111     -0.00000
      9       6.1797     -0.00000
     10       8.3970     -0.00000
     11       8.7449      0.00000
     12       9.2850      0.00000
     13       9.7382      0.00000
     14      10.8125      0.00000
     15      12.2963      0.00000
     16      12.6320      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8737      1.00000
      2      -8.9424      1.00000
      3      -7.5686      1.00000
      4      -5.6898      1.00000
      5      -3.2329      1.00000
      6      -0.5060      1.00000
      7       2.7343      1.00052
      8       5.5111     -0.00000
      9       6.1797     -0.00000
     10       8.3970     -0.00000
     11       8.7449      0.00000
     12       9.2850      0.00000
     13       9.7382      0.00000
     14      10.8125      0.00000
     15      12.2990      0.00000
     16      12.6306      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6339      1.00000
      2      -7.6992      1.00000
      3      -6.3190      1.00000
      4      -4.4349      1.00000
      5      -1.9666      1.00000
      6       0.7171      1.00000
      7       3.7472     -0.00184
      8       5.0361     -0.00000
      9       5.9699     -0.00000
     10       6.7156     -0.00000
     11       7.1839     -0.00000
     12       7.3334     -0.00000
     13       8.8195      0.00000
     14       9.7188      0.00000
     15       9.9624      0.00000
     16      10.8706      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6339      1.00000
      2      -7.6992      1.00000
      3      -6.3190      1.00000
      4      -4.4349      1.00000
      5      -1.9666      1.00000
      6       0.7171      1.00000
      7       3.7472     -0.00184
      8       5.0361     -0.00000
      9       5.9699     -0.00000
     10       6.7156     -0.00000
     11       7.1839     -0.00000
     12       7.3334     -0.00000
     13       8.8195      0.00000
     14       9.7188      0.00000
     15       9.9625      0.00000
     16      10.8677      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6339      1.00000
      2      -7.6992      1.00000
      3      -6.3190      1.00000
      4      -4.4349      1.00000
      5      -1.9666      1.00000
      6       0.7171      1.00000
      7       3.7472     -0.00184
      8       5.0361     -0.00000
      9       5.9699     -0.00000
     10       6.7156     -0.00000
     11       7.1839     -0.00000
     12       7.3334     -0.00000
     13       8.8195      0.00000
     14       9.7189      0.00000
     15       9.9625      0.00000
     16      10.8681      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8946      1.00000
      2      -5.9546      1.00000
      3      -4.5677      1.00000
      4      -2.6890      1.00000
      5      -0.2834      1.00000
      6       1.2184      1.00000
      7       2.1056      1.00000
      8       2.8674      1.00782
      9       3.7807     -0.00087
     10       5.4803     -0.00000
     11       5.7045     -0.00000
     12       7.7200     -0.00000
     13       8.1965     -0.00000
     14       8.6838     -0.00000
     15       9.9672      0.00000
     16      10.9283      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8946      1.00000
      2      -5.9546      1.00000
      3      -4.5677      1.00000
      4      -2.6890      1.00000
      5      -0.2834      1.00000
      6       1.2184      1.00000
      7       2.1056      1.00000
      8       2.8674      1.00782
      9       3.7807     -0.00087
     10       5.4803     -0.00000
     11       5.7045     -0.00000
     12       7.7200     -0.00000
     13       8.1965     -0.00000
     14       8.6838     -0.00000
     15       9.9676      0.00000
     16      10.9477      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8946      1.00000
      2      -5.9546      1.00000
      3      -4.5677      1.00000
      4      -2.6890      1.00000
      5      -0.2834      1.00000
      6       1.2184      1.00000
      7       2.1056      1.00000
      8       2.8674      1.00782
      9       3.7807     -0.00087
     10       5.4803     -0.00000
     11       5.7045     -0.00000
     12       7.7200     -0.00000
     13       8.1965     -0.00000
     14       8.6838     -0.00000
     15       9.9675      0.00000
     16      10.9515      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6519      1.00000
      2      -3.7090      1.00000
      3      -2.3357      1.00000
      4      -1.9185      1.00000
      5      -1.0661      1.00000
      6      -0.5174      1.00000
      7       0.5886      1.00000
      8       2.1855      1.00000
      9       2.5960      1.00001
     10       4.6584     -0.00000
     11       4.8746     -0.00000
     12       7.1630     -0.00000
     13       7.6279     -0.00000
     14       9.7779      0.00000
     15      10.0004      0.00000
     16      10.5066      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6519      1.00000
      2      -3.7090      1.00000
      3      -2.3357      1.00000
      4      -1.9185      1.00000
      5      -1.0661      1.00000
      6      -0.5174      1.00000
      7       0.5887      1.00000
      8       2.1855      1.00000
      9       2.5960      1.00001
     10       4.6584     -0.00000
     11       4.8746     -0.00000
     12       7.1630     -0.00000
     13       7.6279     -0.00000
     14       9.7947      0.00000
     15      10.0194      0.00000
     16      10.4770      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6519      1.00000
      2      -3.7090      1.00000
      3      -2.3357      1.00000
      4      -1.9185      1.00000
      5      -1.0661      1.00000
      6      -0.5174      1.00000
      7       0.5886      1.00000
      8       2.1855      1.00000
      9       2.5960      1.00001
     10       4.6584     -0.00000
     11       4.8746     -0.00000
     12       7.1630     -0.00000
     13       7.6279     -0.00000
     14       9.7790      0.00000
     15       9.9915      0.00000
     16      10.5064      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1216      1.00000
      2      -9.1909      1.00000
      3      -7.8183      1.00000
      4      -5.9410      1.00000
      5      -3.4882      1.00000
      6      -0.7549      1.00000
      7       2.4942      1.00000
      8       5.3114     -0.00000
      9       5.9777     -0.00000
     10       8.4895     -0.00000
     11       8.5521     -0.00000
     12      11.0048      0.00000
     13      11.0414      0.00000
     14      11.5463      0.00000
     15      11.7167      0.00000
     16      12.5822      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1216      1.00000
      2      -9.1909      1.00000
      3      -7.8183      1.00000
      4      -5.9410      1.00000
      5      -3.4882      1.00000
      6      -0.7549      1.00000
      7       2.4942      1.00000
      8       5.3114     -0.00000
      9       5.9777     -0.00000
     10       8.4895     -0.00000
     11       8.5521     -0.00000
     12      11.0045      0.00000
     13      11.0402      0.00000
     14      11.5460      0.00000
     15      11.6914      0.00000
     16      12.5862      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1216      1.00000
      2      -9.1909      1.00000
      3      -7.8183      1.00000
      4      -5.9410      1.00000
      5      -3.4882      1.00000
      6      -0.7549      1.00000
      7       2.4942      1.00000
      8       5.3114     -0.00000
      9       5.9777     -0.00000
     10       8.4895     -0.00000
     11       8.5521     -0.00000
     12      11.0046      0.00000
     13      11.0404      0.00000
     14      11.5443      0.00000
     15      11.7096      0.00000
     16      12.5682      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1300      1.00000
      2      -8.1968      1.00000
      3      -6.8190      1.00000
      4      -4.9367      1.00000
      5      -2.4708      1.00000
      6       0.2353      1.00000
      7       3.4224      0.01838
      8       6.0033     -0.00000
      9       6.7277     -0.00000
     10       7.3073     -0.00000
     11       7.9198     -0.00000
     12       8.9733      0.00000
     13       9.1702      0.00000
     14       9.5892      0.00000
     15       9.8182      0.00000
     16      10.3271      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1300      1.00000
      2      -8.1968      1.00000
      3      -6.8190      1.00000
      4      -4.9367      1.00000
      5      -2.4708      1.00000
      6       0.2353      1.00000
      7       3.4224      0.01838
      8       6.0033     -0.00000
      9       6.7277     -0.00000
     10       7.3073     -0.00000
     11       7.9198     -0.00000
     12       8.9735      0.00000
     13       9.1714      0.00000
     14       9.5897      0.00000
     15       9.8215      0.00000
     16      10.3438      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1300      1.00000
      2      -8.1968      1.00000
      3      -6.8190      1.00000
      4      -4.9367      1.00000
      5      -2.4708      1.00000
      6       0.2353      1.00000
      7       3.4224      0.01838
      8       6.0033     -0.00000
      9       6.7277     -0.00000
     10       7.3073     -0.00000
     11       7.9198     -0.00000
     12       8.9733      0.00000
     13       9.1703      0.00000
     14       9.5895      0.00000
     15       9.8184      0.00000
     16      10.2752      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1300      1.00000
      2      -8.1968      1.00000
      3      -6.8190      1.00000
      4      -4.9367      1.00000
      5      -2.4708      1.00000
      6       0.2353      1.00000
      7       3.4224      0.01838
      8       6.0033     -0.00000
      9       6.7277     -0.00000
     10       7.3073     -0.00000
     11       7.9198     -0.00000
     12       8.9733      0.00000
     13       9.1703      0.00000
     14       9.5892      0.00000
     15       9.8185      0.00000
     16      10.2689      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1300      1.00000
      2      -8.1968      1.00000
      3      -6.8190      1.00000
      4      -4.9367      1.00000
      5      -2.4708      1.00000
      6       0.2353      1.00000
      7       3.4224      0.01838
      8       6.0033     -0.00000
      9       6.7277     -0.00000
     10       7.3073     -0.00000
     11       7.9198     -0.00000
     12       8.9733      0.00000
     13       9.1702      0.00000
     14       9.5891      0.00000
     15       9.8186      0.00000
     16      10.2641      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1300      1.00000
      2      -8.1968      1.00000
      3      -6.8190      1.00000
      4      -4.9367      1.00000
      5      -2.4708      1.00000
      6       0.2353      1.00000
      7       3.4224      0.01838
      8       6.0033     -0.00000
      9       6.7277     -0.00000
     10       7.3073     -0.00000
     11       7.9198     -0.00000
     12       8.9733      0.00000
     13       9.1702      0.00000
     14       9.5891      0.00000
     15       9.8183      0.00000
     16      10.2671      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6404      1.00000
      2      -6.7030      1.00000
      3      -5.3183      1.00000
      4      -3.4345      1.00000
      5      -0.9750      1.00000
      6       1.6251      1.00000
      7       3.2063      0.74574
      8       4.2262     -0.00000
      9       5.1229     -0.00000
     10       5.6133     -0.00000
     11       7.1766     -0.00000
     12       7.5056     -0.00000
     13       8.0425     -0.00000
     14       8.5121     -0.00000
     15       9.0336      0.00000
     16       9.6373      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6404      1.00000
      2      -6.7030      1.00000
      3      -5.3183      1.00000
      4      -3.4345      1.00000
      5      -0.9750      1.00000
      6       1.6251      1.00000
      7       3.2063      0.74574
      8       4.2262     -0.00000
      9       5.1229     -0.00000
     10       5.6133     -0.00000
     11       7.1766     -0.00000
     12       7.5056     -0.00000
     13       8.0425     -0.00000
     14       8.5122     -0.00000
     15       9.0336      0.00000
     16       9.6628      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6404      1.00000
      2      -6.7030      1.00000
      3      -5.3183      1.00000
      4      -3.4345      1.00000
      5      -0.9750      1.00000
      6       1.6251      1.00000
      7       3.2063      0.74575
      8       4.2262     -0.00000
      9       5.1229     -0.00000
     10       5.6133     -0.00000
     11       7.1766     -0.00000
     12       7.5056     -0.00000
     13       8.0425     -0.00000
     14       8.5122     -0.00000
     15       9.0336      0.00000
     16       9.6360      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6404      1.00000
      2      -6.7030      1.00000
      3      -5.3183      1.00000
      4      -3.4345      1.00000
      5      -0.9750      1.00000
      6       1.6251      1.00000
      7       3.2063      0.74574
      8       4.2262     -0.00000
      9       5.1229     -0.00000
     10       5.6133     -0.00000
     11       7.1766     -0.00000
     12       7.5056     -0.00000
     13       8.0425     -0.00000
     14       8.5119     -0.00000
     15       9.0348      0.00000
     16       9.6616      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6404      1.00000
      2      -6.7030      1.00000
      3      -5.3183      1.00000
      4      -3.4345      1.00000
      5      -0.9750      1.00000
      6       1.6251      1.00000
      7       3.2063      0.74575
      8       4.2262     -0.00000
      9       5.1229     -0.00000
     10       5.6133     -0.00000
     11       7.1766     -0.00000
     12       7.5056     -0.00000
     13       8.0425     -0.00000
     14       8.5121     -0.00000
     15       9.0337      0.00000
     16       9.6375      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6404      1.00000
      2      -6.7030      1.00000
      3      -5.3183      1.00000
      4      -3.4345      1.00000
      5      -0.9750      1.00000
      6       1.6251      1.00000
      7       3.2063      0.74574
      8       4.2262     -0.00000
      9       5.1229     -0.00000
     10       5.6133     -0.00000
     11       7.1766     -0.00000
     12       7.5056     -0.00000
     13       8.0425     -0.00000
     14       8.5126     -0.00000
     15       9.0336      0.00000
     16       9.6420      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6486      1.00000
      2      -4.7065      1.00000
      3      -3.3198      1.00000
      4      -1.4729      1.00000
      5      -0.2255      1.00000
      6       0.4712      1.00000
      7       1.3340      1.00000
      8       2.4193      1.00000
      9       3.7915     -0.00069
     10       4.1119     -0.00000
     11       6.2501     -0.00000
     12       6.7056     -0.00000
     13       7.7262     -0.00000
     14       8.4815     -0.00000
     15       8.9414      0.00000
     16       9.5767      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6486      1.00000
      2      -4.7065      1.00000
      3      -3.3198      1.00000
      4      -1.4729      1.00000
      5      -0.2255      1.00000
      6       0.4712      1.00000
      7       1.3340      1.00000
      8       2.4193      1.00000
      9       3.7915     -0.00069
     10       4.1119     -0.00000
     11       6.2501     -0.00000
     12       6.7056     -0.00000
     13       7.7264     -0.00000
     14       8.4618     -0.00000
     15       8.9518      0.00000
     16       9.7013      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6486      1.00000
      2      -4.7065      1.00000
      3      -3.3198      1.00000
      4      -1.4729      1.00000
      5      -0.2255      1.00000
      6       0.4712      1.00000
      7       1.3340      1.00000
      8       2.4193      1.00000
      9       3.7915     -0.00069
     10       4.1119     -0.00000
     11       6.2501     -0.00000
     12       6.7056     -0.00000
     13       7.7262     -0.00000
     14       8.4581     -0.00000
     15       8.9332      0.00000
     16       9.4250      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6486      1.00000
      2      -4.7065      1.00000
      3      -3.3198      1.00000
      4      -1.4729      1.00000
      5      -0.2255      1.00000
      6       0.4712      1.00000
      7       1.3340      1.00000
      8       2.4193      1.00000
      9       3.7915     -0.00069
     10       4.1119     -0.00000
     11       6.2501     -0.00000
     12       6.7056     -0.00000
     13       7.7262     -0.00000
     14       8.4575     -0.00000
     15       8.9415      0.00000
     16       9.4061      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6486      1.00000
      2      -4.7065      1.00000
      3      -3.3198      1.00000
      4      -1.4729      1.00000
      5      -0.2255      1.00000
      6       0.4712      1.00000
      7       1.3340      1.00000
      8       2.4193      1.00000
      9       3.7915     -0.00069
     10       4.1119     -0.00000
     11       6.2501     -0.00000
     12       6.7056     -0.00000
     13       7.7272     -0.00000
     14       8.4575     -0.00000
     15       8.9363      0.00000
     16       9.5500      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6486      1.00000
      2      -4.7065      1.00000
      3      -3.3198      1.00000
      4      -1.4729      1.00000
      5      -0.2255      1.00000
      6       0.4712      1.00000
      7       1.3340      1.00000
      8       2.4193      1.00000
      9       3.7915     -0.00069
     10       4.1119     -0.00000
     11       6.2501     -0.00000
     12       6.7056     -0.00000
     13       7.7262     -0.00000
     14       8.4584     -0.00000
     15       8.9342      0.00000
     16       9.6886      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1702      1.00000
      2      -3.1410      1.00000
      3      -2.2283      1.00000
      4      -2.2153      1.00000
      5      -1.0787      1.00000
      6      -0.6824      1.00000
      7       0.8421      1.00000
      8       1.6005      1.00000
      9       3.5842     -0.02420
     10       3.7310     -0.00255
     11       5.8340     -0.00000
     12       6.2175     -0.00000
     13       7.3977     -0.00000
     14       8.1785     -0.00000
     15       9.0008      0.00000
     16       9.2934      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1702      1.00000
      2      -3.1410      1.00000
      3      -2.2283      1.00000
      4      -2.2153      1.00000
      5      -1.0787      1.00000
      6      -0.6824      1.00000
      7       0.8421      1.00000
      8       1.6005      1.00000
      9       3.5842     -0.02420
     10       3.7310     -0.00255
     11       5.8340     -0.00000
     12       6.2175     -0.00000
     13       7.3977     -0.00000
     14       8.1785     -0.00000
     15       8.9974      0.00000
     16       9.2897      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1702      1.00000
      2      -3.1410      1.00000
      3      -2.2283      1.00000
      4      -2.2153      1.00000
      5      -1.0787      1.00000
      6      -0.6824      1.00000
      7       0.8421      1.00000
      8       1.6005      1.00000
      9       3.5842     -0.02420
     10       3.7310     -0.00255
     11       5.8340     -0.00000
     12       6.2175     -0.00000
     13       7.3977     -0.00000
     14       8.1785     -0.00000
     15       8.9973      0.00000
     16       9.2871      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8887      1.00000
      2      -6.9522      1.00000
      3      -5.5686      1.00000
      4      -3.6844      1.00000
      5      -1.2183      1.00000
      6       1.4349      1.00000
      7       4.3251     -0.00000
      8       5.4865     -0.00000
      9       5.8749     -0.00000
     10       6.4983     -0.00000
     11       6.7944     -0.00000
     12       7.3086     -0.00000
     13       7.7816     -0.00000
     14       7.8912     -0.00000
     15       8.0268     -0.00000
     16       9.8017      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8887      1.00000
      2      -6.9522      1.00000
      3      -5.5686      1.00000
      4      -3.6844      1.00000
      5      -1.2183      1.00000
      6       1.4349      1.00000
      7       4.3251     -0.00000
      8       5.4865     -0.00000
      9       5.8749     -0.00000
     10       6.4983     -0.00000
     11       6.7944     -0.00000
     12       7.3086     -0.00000
     13       7.7815     -0.00000
     14       7.8912     -0.00000
     15       8.0267     -0.00000
     16       9.7340      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8887      1.00000
      2      -6.9522      1.00000
      3      -5.5686      1.00000
      4      -3.6844      1.00000
      5      -1.2183      1.00000
      6       1.4349      1.00000
      7       4.3251     -0.00000
      8       5.4865     -0.00000
      9       5.8749     -0.00000
     10       6.4983     -0.00000
     11       6.7944     -0.00000
     12       7.3086     -0.00000
     13       7.7815     -0.00000
     14       7.8912     -0.00000
     15       8.0266     -0.00000
     16       9.5057      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1463      1.00000
      2      -5.2061      1.00000
      3      -3.8175      1.00000
      4      -1.9477      1.00000
      5       0.4310      1.00000
      6       1.9446      1.00000
      7       2.7841      1.00163
      8       3.5235     -0.03511
      9       4.4437     -0.00000
     10       4.6331     -0.00000
     11       5.5001     -0.00000
     12       6.0787     -0.00000
     13       6.6386     -0.00000
     14       7.1693     -0.00000
     15       8.4713     -0.00000
     16       8.8453      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1463      1.00000
      2      -5.2061      1.00000
      3      -3.8175      1.00000
      4      -1.9477      1.00000
      5       0.4310      1.00000
      6       1.9446      1.00000
      7       2.7841      1.00163
      8       3.5235     -0.03511
      9       4.4437     -0.00000
     10       4.6331     -0.00000
     11       5.5001     -0.00000
     12       6.0787     -0.00000
     13       6.6386     -0.00000
     14       7.1693     -0.00000
     15       8.5786     -0.00000
     16       9.1664      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1463      1.00000
      2      -5.2061      1.00000
      3      -3.8175      1.00000
      4      -1.9477      1.00000
      5       0.4310      1.00000
      6       1.9446      1.00000
      7       2.7841      1.00163
      8       3.5235     -0.03511
      9       4.4437     -0.00000
     10       4.6331     -0.00000
     11       5.5001     -0.00000
     12       6.0787     -0.00000
     13       6.6386     -0.00000
     14       7.1693     -0.00000
     15       8.5379     -0.00000
     16       8.9718      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1463      1.00000
      2      -5.2061      1.00000
      3      -3.8175      1.00000
      4      -1.9477      1.00000
      5       0.4310      1.00000
      6       1.9446      1.00000
      7       2.7841      1.00163
      8       3.5235     -0.03511
      9       4.4437     -0.00000
     10       4.6331     -0.00000
     11       5.5001     -0.00000
     12       6.0787     -0.00000
     13       6.6386     -0.00000
     14       7.1693     -0.00000
     15       8.4702     -0.00000
     16       8.8361      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1463      1.00000
      2      -5.2061      1.00000
      3      -3.8175      1.00000
      4      -1.9477      1.00000
      5       0.4310      1.00000
      6       1.9446      1.00000
      7       2.7841      1.00163
      8       3.5235     -0.03511
      9       4.4437     -0.00000
     10       4.6331     -0.00000
     11       5.5001     -0.00000
     12       6.0787     -0.00000
     13       6.6386     -0.00000
     14       7.1694     -0.00000
     15       8.4769     -0.00000
     16       9.0203      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1463      1.00000
      2      -5.2061      1.00000
      3      -3.8175      1.00000
      4      -1.9477      1.00000
      5       0.4310      1.00000
      6       1.9446      1.00000
      7       2.7841      1.00163
      8       3.5235     -0.03511
      9       4.4437     -0.00000
     10       4.6331     -0.00000
     11       5.5001     -0.00000
     12       6.0787     -0.00000
     13       6.6386     -0.00000
     14       7.1693     -0.00000
     15       8.8061      0.00000
     16       9.1888      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8995      1.00000
      2      -2.9614      1.00000
      3      -1.5935      1.00000
      4      -1.1672      1.00000
      5      -0.3336      1.00000
      6       0.1997      1.00000
      7       1.3150      1.00000
      8       2.8098      1.00275
      9       3.1873      0.81391
     10       4.1129     -0.00000
     11       4.8242     -0.00000
     12       5.6167     -0.00000
     13       5.8889     -0.00000
     14       6.7851     -0.00000
     15       7.9258     -0.00000
     16       8.2952     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8995      1.00000
      2      -2.9614      1.00000
      3      -1.5935      1.00000
      4      -1.1672      1.00000
      5      -0.3336      1.00000
      6       0.1997      1.00000
      7       1.3150      1.00000
      8       2.8098      1.00275
      9       3.1873      0.81391
     10       4.1129     -0.00000
     11       4.8242     -0.00000
     12       5.6167     -0.00000
     13       5.8889     -0.00000
     14       6.7851     -0.00000
     15       7.9227     -0.00000
     16       8.3882     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8995      1.00000
      2      -2.9614      1.00000
      3      -1.5935      1.00000
      4      -1.1672      1.00000
      5      -0.3336      1.00000
      6       0.1997      1.00000
      7       1.3150      1.00000
      8       2.8098      1.00275
      9       3.1873      0.81391
     10       4.1129     -0.00000
     11       4.8242     -0.00000
     12       5.6167     -0.00000
     13       5.8889     -0.00000
     14       6.7851     -0.00000
     15       7.9217     -0.00000
     16       8.3243     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8995      1.00000
      2      -2.9614      1.00000
      3      -1.5935      1.00000
      4      -1.1672      1.00000
      5      -0.3336      1.00000
      6       0.1997      1.00000
      7       1.3150      1.00000
      8       2.8098      1.00275
      9       3.1873      0.81391
     10       4.1129     -0.00000
     11       4.8242     -0.00000
     12       5.6167     -0.00000
     13       5.8889     -0.00000
     14       6.7851     -0.00000
     15       7.9239     -0.00000
     16       8.4235     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8995      1.00000
      2      -2.9614      1.00000
      3      -1.5935      1.00000
      4      -1.1672      1.00000
      5      -0.3336      1.00000
      6       0.1997      1.00000
      7       1.3150      1.00000
      8       2.8098      1.00275
      9       3.1873      0.81392
     10       4.1129     -0.00000
     11       4.8242     -0.00000
     12       5.6167     -0.00000
     13       5.8889     -0.00000
     14       6.7851     -0.00000
     15       7.9241     -0.00000
     16       8.3585     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8995      1.00000
      2      -2.9614      1.00000
      3      -1.5935      1.00000
      4      -1.1672      1.00000
      5      -0.3336      1.00000
      6       0.1997      1.00000
      7       1.3150      1.00000
      8       2.8098      1.00275
      9       3.1873      0.81391
     10       4.1129     -0.00000
     11       4.8242     -0.00000
     12       5.6167     -0.00000
     13       5.8889     -0.00000
     14       6.7851     -0.00000
     15       7.9367     -0.00000
     16       8.3967     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1475      1.00000
      2      -3.2094      1.00000
      3      -1.8297      1.00000
      4      -0.0417      1.00000
      5       1.2453      1.00000
      6       1.2562      1.00000
      7       1.7548      1.00000
      8       2.1807      1.00000
      9       2.9204      1.01670
     10       3.4418     -0.00549
     11       4.2053     -0.00000
     12       5.3041     -0.00000
     13       5.3722     -0.00000
     14       6.0359     -0.00000
     15       7.8753     -0.00000
     16       7.9927     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1475      1.00000
      2      -3.2094      1.00000
      3      -1.8297      1.00000
      4      -0.0417      1.00000
      5       1.2453      1.00000
      6       1.2562      1.00000
      7       1.7548      1.00000
      8       2.1807      1.00000
      9       2.9204      1.01670
     10       3.4418     -0.00548
     11       4.2053     -0.00000
     12       5.3041     -0.00000
     13       5.3722     -0.00000
     14       6.0359     -0.00000
     15       7.8536     -0.00000
     16       7.9227     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1475      1.00000
      2      -3.2094      1.00000
      3      -1.8297      1.00000
      4      -0.0417      1.00000
      5       1.2453      1.00000
      6       1.2562      1.00000
      7       1.7548      1.00000
      8       2.1807      1.00000
      9       2.9204      1.01670
     10       3.4418     -0.00548
     11       4.2053     -0.00000
     12       5.3041     -0.00000
     13       5.3722     -0.00000
     14       6.0359     -0.00000
     15       7.8780     -0.00000
     16       7.9488     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6699      1.00000
      2      -1.6382      1.00000
      3      -0.7543      1.00000
      4      -0.7268      1.00000
      5       0.3711      1.00000
      6       0.7433      1.00000
      7       1.0450      1.00000
      8       1.7821      1.00000
      9       2.3350      1.00000
     10       2.5991      1.00001
     11       3.9174     -0.00002
     12       5.2051     -0.00000
     13       5.4231     -0.00000
     14       5.6160     -0.00000
     15       7.3085     -0.00000
     16       7.6843     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6699      1.00000
      2      -1.6382      1.00000
      3      -0.7543      1.00000
      4      -0.7268      1.00000
      5       0.3711      1.00000
      6       0.7434      1.00000
      7       1.0450      1.00000
      8       1.7821      1.00000
      9       2.3350      1.00000
     10       2.5991      1.00001
     11       3.9174     -0.00002
     12       5.2051     -0.00000
     13       5.4231     -0.00000
     14       5.6160     -0.00000
     15       7.3080     -0.00000
     16       7.6355     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6699      1.00000
      2      -1.6382      1.00000
      3      -0.7543      1.00000
      4      -0.7268      1.00000
      5       0.3711      1.00000
      6       0.7433      1.00000
      7       1.0450      1.00000
      8       1.7821      1.00000
      9       2.3350      1.00000
     10       2.5991      1.00001
     11       3.9174     -0.00002
     12       5.2051     -0.00000
     13       5.4231     -0.00000
     14       5.6160     -0.00000
     15       7.3054     -0.00000
     16       7.6449     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.063  13.763  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.763  23.488  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 pseudopotential strength for first ion, spin component:           2
  8.063  13.763   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.763  23.488   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
116.310 -62.121  -0.000  -0.066  -0.000   0.000  -0.025   0.000
-62.121  33.180   0.000   0.026   0.000  -0.000   0.015  -0.000
 -0.000   0.000   2.118   0.000   0.000  -0.328  -0.000  -0.000
 -0.066   0.026   0.000   1.654  -0.000  -0.000  -0.254   0.000
 -0.000   0.000   0.000  -0.000   2.118  -0.000   0.000  -0.328
  0.000  -0.000  -0.328  -0.000  -0.000   0.051  -0.000   0.000
 -0.025   0.015  -0.000  -0.254   0.000  -0.000   0.039  -0.000
  0.000  -0.000  -0.000   0.000  -0.328   0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -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      0.0010: real time      0.0010
    FORHF :  cpu time    196.9428: real time    197.6812
    FORNL :  cpu time      0.0794: real time      0.0797
    FORCOR:  cpu time      1.1828: real time      1.1855
    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-05 -.448E-05 0.183E+03   0.505E-13 0.258E-13 -.182E+03   0.101E-05 0.425E-05 -.124E+01
   -.681E-05 -.624E-05 0.913E+02   -.436E-14 0.407E-14 -.915E+02   0.881E-05 0.908E-05 0.353E+00
   -.188E-05 -.110E-04 0.187E+00   -.145E-12 -.852E-13 -.970E-01   -.119E-05 0.120E-04 -.168E+00
   -.114E-04 -.958E-05 -.929E+02   0.147E-12 0.809E-13 0.928E+02   0.208E-04 0.119E-04 0.357E-01
   0.424E-05 -.274E-05 -.182E+03   -.432E-13 -.221E-13 0.181E+03   -.107E-04 0.395E-05 0.988E+00
 -----------------------------------------------------------------------------------------------
   -.174E-04 -.357E-04 0.429E-01   0.439E-14 0.346E-14 0.000E+00   0.187E-04 0.412E-04 -.330E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000002     -0.092880
      0.00000      0.00000      2.33311         0.000001      0.000001      0.187933
      1.42873      0.82488      4.66621        -0.000004     -0.000001     -0.076186
      2.85746      1.64976      6.96884         0.000009      0.000001     -0.015231
      0.00000      0.00000      9.34878        -0.000006      0.000000     -0.003636
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000007      0.008991


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88665535 eV

  energy  without entropy=      -13.88582195  energy(sigma->0) =      -13.88637755
 
 d Force = 0.1546923E-03[-0.973E-04, 0.407E-03]  d Energy = 0.1493708E-03 0.532E-05
 d Force =-0.2877652E-01[-0.306E-01,-0.270E-01]  d Ewald  =-0.2877690E-01 0.383E-06


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


    POTLOK:  cpu time      1.1945: real time      1.1972


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




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


    WAVPRE:  cpu time      0.0034: real time      0.1841
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0514: real time      0.0516
    POTLOK:  cpu time      1.1940: real time      1.1968
    EDDIAG:  cpu time    255.4367: real time    256.4289
    CHARGE:  cpu time      0.1113: real time      0.1116
 writing wavefunctions
     LOOP+:  cpu time   3279.6795: real time   3292.8092


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


    POTLOK:  cpu time      0.4182: real time      0.4196
    SETDIJ:  cpu time      0.7698: real time      0.7711
    TRIAL :  cpu time    255.1273: real time    256.1080
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1111: real time      0.1115
    --------------------------------------------
      LOOP:  cpu time    256.4308: real time    257.5018

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2693791E-03  (-0.1057301E-02)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0011577 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45335975
  -Hartree energ DENC   =      -705.17656819
  -exchange      EXHF   =        33.32173265
  -V(xc)+E(xc)   XCENC  =       -83.53613895
  PAW double counting   =    101682.19739737  -101581.24378559
  entropy T*S    EENTRO =        -0.00077654
  eigenvalues    EBANDS =       -34.48301844
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88637982 eV

  energy without entropy =      -13.88560328  energy(sigma->0) =      -13.88612097
  exchange ACFDT corr.  =        -0.00325418  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4230: real time      0.4244
    SETDIJ:  cpu time      0.7710: real time      0.7725
    TRIAL :  cpu time    255.2130: real time    256.2087
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1102: real time      0.1106
    --------------------------------------------
      LOOP:  cpu time    256.5199: real time    257.5188

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9932904E-04  (-0.9618185E-03)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0011561 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45335975
  -Hartree energ DENC   =      -705.05746231
  -exchange      EXHF   =        33.32116710
  -V(xc)+E(xc)   XCENC  =       -83.53633242
  PAW double counting   =    101682.54783293  -101581.59421877
  entropy T*S    EENTRO =        -0.00077036
  eigenvalues    EBANDS =       -34.60123447
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88628049 eV

  energy without entropy =      -13.88551013  energy(sigma->0) =      -13.88602370
  exchange ACFDT corr.  =        -0.00327015  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4226: real time      0.4240
    SETDIJ:  cpu time      0.7685: real time      0.7699
    TRIAL :  cpu time    255.0158: real time    255.9997
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1119: real time      0.1123
    --------------------------------------------
      LOOP:  cpu time    256.3214: real time    257.3085

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3360077E-03  (-0.2025141E-04)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0011553 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45335975
  -Hartree energ DENC   =      -705.02365482
  -exchange      EXHF   =        33.32093732
  -V(xc)+E(xc)   XCENC  =       -83.53643194
  PAW double counting   =    101684.94910168  -101583.99547920
  entropy T*S    EENTRO =        -0.00076105
  eigenvalues    EBANDS =       -34.63506317
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88661650 eV

  energy without entropy =      -13.88585545  energy(sigma->0) =      -13.88636282
  exchange ACFDT corr.  =        -0.00326739  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4222: real time      0.4236
    SETDIJ:  cpu time      0.7670: real time      0.7683
    TRIAL :  cpu time    255.5078: real time    256.5040
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1118: real time      0.1122
    --------------------------------------------
      LOOP:  cpu time    256.8114: real time    257.8108

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1548635E-04  (-0.1376540E-03)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0011548 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45335975
  -Hartree energ DENC   =      -705.04348792
  -exchange      EXHF   =        33.32093758
  -V(xc)+E(xc)   XCENC  =       -83.53644422
  PAW double counting   =    101687.36921718  -101586.41559871
  entropy T*S    EENTRO =        -0.00075895
  eigenvalues    EBANDS =       -34.61523883
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88663198 eV

  energy without entropy =      -13.88587303  energy(sigma->0) =      -13.88637900
  exchange ACFDT corr.  =        -0.00326363  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4223: real time      0.4237
    SETDIJ:  cpu time      0.7697: real time      0.7710
    TRIAL :  cpu time    255.0515: real time    256.0401
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1105: real time      0.1109
    --------------------------------------------
      LOOP:  cpu time    256.3567: real time    257.3485

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1797210E-04  (-0.1347722E-03)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0011542 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45335975
  -Hartree energ DENC   =      -705.05861415
  -exchange      EXHF   =        33.32100270
  -V(xc)+E(xc)   XCENC  =       -83.53642798
  PAW double counting   =    101689.69103378  -101588.73743389
  entropy T*S    EENTRO =        -0.00075448
  eigenvalues    EBANDS =       -34.60015950
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88661401 eV

  energy without entropy =      -13.88585953  energy(sigma->0) =      -13.88636252
  exchange ACFDT corr.  =        -0.00326259  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4223: real time      0.4237
    SETDIJ:  cpu time      0.7688: real time      0.7701
    TRIAL :  cpu time    255.1264: real time    256.1082
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1114: real time      0.1118
    --------------------------------------------
      LOOP:  cpu time    256.4315: real time    257.4165

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4618860E-04  (-0.2875284E-05)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0011531 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45335975
  -Hartree energ DENC   =      -705.06103440
  -exchange      EXHF   =        33.32109470
  -V(xc)+E(xc)   XCENC  =       -83.53640350
  PAW double counting   =    101692.48595135  -101591.53237017
  entropy T*S    EENTRO =        -0.00075606
  eigenvalues    EBANDS =       -34.59788769
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88666020 eV

  energy without entropy =      -13.88590414  energy(sigma->0) =      -13.88640818
  exchange ACFDT corr.  =        -0.00325946  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4233: real time      0.4247
    SETDIJ:  cpu time      0.7693: real time      0.7706
    TRIAL :  cpu time    255.2045: real time    256.1961
    CORREC:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      0.1116: real time      0.1120
    --------------------------------------------
      LOOP:  cpu time    256.5113: real time    257.5061

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2187815E-05  (-0.1886229E-04)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0011517 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45335975
  -Hartree energ DENC   =      -705.05347867
  -exchange      EXHF   =        33.32113249
  -V(xc)+E(xc)   XCENC  =       -83.53639092
  PAW double counting   =    101695.29504855  -101594.34147143
  entropy T*S    EENTRO =        -0.00075670
  eigenvalues    EBANDS =       -34.60549034
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88666239 eV

  energy without entropy =      -13.88590569  energy(sigma->0) =      -13.88641015
  exchange ACFDT corr.  =        -0.00325929  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4226: real time      0.4239
    SETDIJ:  cpu time      0.7705: real time      0.7718
    TRIAL :  cpu time    255.8462: real time    256.8454
    CORREC:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      0.1119: real time      0.1123
    --------------------------------------------
      LOOP:  cpu time    257.1537: real time    258.1562

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2721405E-05  (-0.1896542E-04)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0011503 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45335975
  -Hartree energ DENC   =      -705.05490706
  -exchange      EXHF   =        33.32116267
  -V(xc)+E(xc)   XCENC  =       -83.53637780
  PAW double counting   =    101698.11678462  -101597.16320394
  entropy T*S    EENTRO =        -0.00075241
  eigenvalues    EBANDS =       -34.60410545
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88665967 eV

  energy without entropy =      -13.88590726  energy(sigma->0) =      -13.88640886
  exchange ACFDT corr.  =        -0.00325921  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4230: real time      0.4244
    SETDIJ:  cpu time      0.7692: real time      0.7706
    TRIAL :  cpu time    255.7979: real time    256.7885
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    255.1763: real time    256.1686
    CHARGE:  cpu time      0.1114: real time      0.1118
    --------------------------------------------
      LOOP:  cpu time    512.2804: real time    514.2666

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6436899E-05  (-0.4842605E-06)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0011489 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45335975
  -Hartree energ DENC   =      -705.06482658
  -exchange      EXHF   =        33.32119235
  -V(xc)+E(xc)   XCENC  =       -83.53636376
  PAW double counting   =    101700.91271457  -101599.95913647
  entropy T*S    EENTRO =        -0.00075139
  eigenvalues    EBANDS =       -34.59424681
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88666610 eV

  energy without entropy =      -13.88591471  energy(sigma->0) =      -13.88641564
  exchange ACFDT corr.  =        -0.00325706  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9353


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7854       2 -69.6974       3 -69.7646       4 -69.7098       5 -69.8321
 
 
 
 E-fermi :   3.2693     XC(G=0):  -5.1132     alpha+bet : -8.9779

 Fermi energy:         3.2693485316

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8622      1.00000
      2      -9.9315      1.00000
      3      -8.5645      1.00000
      4      -6.6948      1.00000
      5      -4.2555      1.00000
      6      -1.5049      1.00000
      7       1.7450      1.00000
      8       4.6668     -0.00000
      9       5.3556     -0.00000
     10       7.9083     -0.00000
     11       8.0011     -0.00000
     12      11.8867      0.00000
     13      12.2013      0.00000
     14      16.0838      0.00000
     15      16.1849      0.00000
     16      16.3452      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6144      1.00000
      2      -9.6832      1.00000
      3      -8.3149      1.00000
      4      -6.4433      1.00000
      5      -3.9988      1.00000
      6      -1.2540      1.00000
      7       1.9993      1.00000
      8       4.8848     -0.00000
      9       5.5632     -0.00000
     10       8.1079     -0.00000
     11       8.1968     -0.00000
     12      12.0257      0.00000
     13      12.3031      0.00000
     14      12.8444      0.00000
     15      13.6113      0.00000
     16      14.2044      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6144      1.00000
      2      -9.6832      1.00000
      3      -8.3149      1.00000
      4      -6.4433      1.00000
      5      -3.9988      1.00000
      6      -1.2540      1.00000
      7       1.9993      1.00000
      8       4.8848     -0.00000
      9       5.5632     -0.00000
     10       8.1079     -0.00000
     11       8.1968     -0.00000
     12      12.0257      0.00000
     13      12.3031      0.00000
     14      12.8444      0.00000
     15      13.6119      0.00000
     16      14.2689      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6144      1.00000
      2      -9.6832      1.00000
      3      -8.3149      1.00000
      4      -6.4433      1.00000
      5      -3.9988      1.00000
      6      -1.2540      1.00000
      7       1.9993      1.00000
      8       4.8848     -0.00000
      9       5.5632     -0.00000
     10       8.1079     -0.00000
     11       8.1968     -0.00000
     12      12.0257      0.00000
     13      12.3031      0.00000
     14      12.8445      0.00000
     15      13.6118      0.00000
     16      14.4799      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8711      1.00000
      2      -8.9380      1.00000
      3      -7.5658      1.00000
      4      -5.6895      1.00000
      5      -3.2315      1.00000
      6      -0.5048      1.00000
      7       2.7357      1.00053
      8       5.5098     -0.00000
      9       6.1773     -0.00000
     10       8.3972     -0.00000
     11       8.7436      0.00000
     12       9.2871      0.00000
     13       9.7414      0.00000
     14      10.8153      0.00000
     15      12.2998      0.00000
     16      12.6412      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8711      1.00000
      2      -8.9380      1.00000
      3      -7.5658      1.00000
      4      -5.6895      1.00000
      5      -3.2315      1.00000
      6      -0.5048      1.00000
      7       2.7357      1.00053
      8       5.5098     -0.00000
      9       6.1773     -0.00000
     10       8.3972     -0.00000
     11       8.7436      0.00000
     12       9.2871      0.00000
     13       9.7414      0.00000
     14      10.8153      0.00000
     15      12.5163      0.00000
     16      12.6629      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8711      1.00000
      2      -8.9380      1.00000
      3      -7.5658      1.00000
      4      -5.6895      1.00000
      5      -3.2315      1.00000
      6      -0.5048      1.00000
      7       2.7357      1.00053
      8       5.5098     -0.00000
      9       6.1773     -0.00000
     10       8.3972     -0.00000
     11       8.7436      0.00000
     12       9.2871      0.00000
     13       9.7414      0.00000
     14      10.8153      0.00000
     15      12.2964      0.00000
     16      12.6315      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6312      1.00000
      2      -7.6947      1.00000
      3      -6.3162      1.00000
      4      -4.4347      1.00000
      5      -1.9652      1.00000
      6       0.7183      1.00000
      7       3.7487     -0.00182
      8       5.0382     -0.00000
      9       5.9740     -0.00000
     10       6.7149     -0.00000
     11       7.1839     -0.00000
     12       7.3334     -0.00000
     13       8.8198      0.00000
     14       9.7181      0.00000
     15       9.9620      0.00000
     16      11.3623      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6312      1.00000
      2      -7.6947      1.00000
      3      -6.3162      1.00000
      4      -4.4347      1.00000
      5      -1.9652      1.00000
      6       0.7183      1.00000
      7       3.7487     -0.00182
      8       5.0382     -0.00000
      9       5.9740     -0.00000
     10       6.7149     -0.00000
     11       7.1839     -0.00000
     12       7.3334     -0.00000
     13       8.8198      0.00000
     14       9.7177      0.00000
     15       9.9617      0.00000
     16      10.8691      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6312      1.00000
      2      -7.6947      1.00000
      3      -6.3162      1.00000
      4      -4.4347      1.00000
      5      -1.9652      1.00000
      6       0.7183      1.00000
      7       3.7487     -0.00182
      8       5.0382     -0.00000
      9       5.9740     -0.00000
     10       6.7149     -0.00000
     11       7.1839     -0.00000
     12       7.3334     -0.00000
     13       8.8198      0.00000
     14       9.7177      0.00000
     15       9.9617      0.00000
     16      10.8694      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8919      1.00000
      2      -5.9502      1.00000
      3      -4.5648      1.00000
      4      -2.6887      1.00000
      5      -0.2819      1.00000
      6       1.2209      1.00000
      7       2.1085      1.00000
      8       2.8698      1.00798
      9       3.7835     -0.00084
     10       5.4810     -0.00000
     11       5.7055     -0.00000
     12       7.7213     -0.00000
     13       8.1955     -0.00000
     14       8.6814     -0.00000
     15       9.9723      0.00000
     16      11.0622      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8919      1.00000
      2      -5.9502      1.00000
      3      -4.5648      1.00000
      4      -2.6887      1.00000
      5      -0.2819      1.00000
      6       1.2209      1.00000
      7       2.1085      1.00000
      8       2.8698      1.00798
      9       3.7835     -0.00084
     10       5.4810     -0.00000
     11       5.7055     -0.00000
     12       7.7213     -0.00000
     13       8.1955     -0.00000
     14       8.6814     -0.00000
     15       9.9897      0.00000
     16      10.9850      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8919      1.00000
      2      -5.9502      1.00000
      3      -4.5648      1.00000
      4      -2.6887      1.00000
      5      -0.2819      1.00000
      6       1.2209      1.00000
      7       2.1085      1.00000
      8       2.8698      1.00798
      9       3.7835     -0.00084
     10       5.4810     -0.00000
     11       5.7055     -0.00000
     12       7.7213     -0.00000
     13       8.1955     -0.00000
     14       8.6814     -0.00000
     15       9.9682      0.00000
     16      10.9235      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6493      1.00000
      2      -3.7045      1.00000
      3      -2.3328      1.00000
      4      -1.9160      1.00000
      5      -1.0620      1.00000
      6      -0.5161      1.00000
      7       0.5908      1.00000
      8       2.1862      1.00000
      9       2.5969      1.00001
     10       4.6600     -0.00000
     11       4.8755     -0.00000
     12       7.1640     -0.00000
     13       7.6293     -0.00000
     14       9.7792      0.00000
     15       9.9954      0.00000
     16      10.5024      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6493      1.00000
      2      -3.7045      1.00000
      3      -2.3328      1.00000
      4      -1.9160      1.00000
      5      -1.0620      1.00000
      6      -0.5161      1.00000
      7       0.5908      1.00000
      8       2.1862      1.00000
      9       2.5969      1.00001
     10       4.6600     -0.00000
     11       4.8755     -0.00000
     12       7.1640     -0.00000
     13       7.6293     -0.00000
     14       9.7777      0.00000
     15       9.9954      0.00000
     16      10.5066      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6493      1.00000
      2      -3.7045      1.00000
      3      -2.3328      1.00000
      4      -1.9160      1.00000
      5      -1.0620      1.00000
      6      -0.5161      1.00000
      7       0.5908      1.00000
      8       2.1862      1.00000
      9       2.5969      1.00001
     10       4.6600     -0.00000
     11       4.8755     -0.00000
     12       7.1640     -0.00000
     13       7.6293     -0.00000
     14       9.7781      0.00000
     15       9.9898      0.00000
     16      10.5063      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1189      1.00000
      2      -9.1865      1.00000
      3      -7.8156      1.00000
      4      -5.9408      1.00000
      5      -3.4868      1.00000
      6      -0.7537      1.00000
      7       2.4955      1.00000
      8       5.3100     -0.00000
      9       5.9753     -0.00000
     10       8.4880     -0.00000
     11       8.5514     -0.00000
     12      11.0073      0.00000
     13      11.0421      0.00000
     14      11.5443      0.00000
     15      11.6958      0.00000
     16      12.6204      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1189      1.00000
      2      -9.1865      1.00000
      3      -7.8156      1.00000
      4      -5.9408      1.00000
      5      -3.4868      1.00000
      6      -0.7537      1.00000
      7       2.4955      1.00000
      8       5.3100     -0.00000
      9       5.9753     -0.00000
     10       8.4880     -0.00000
     11       8.5514     -0.00000
     12      11.0067      0.00000
     13      11.0427      0.00000
     14      11.5465      0.00000
     15      11.7063      0.00000
     16      12.5863      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1189      1.00000
      2      -9.1865      1.00000
      3      -7.8156      1.00000
      4      -5.9408      1.00000
      5      -3.4868      1.00000
      6      -0.7537      1.00000
      7       2.4955      1.00000
      8       5.3100     -0.00000
      9       5.9753     -0.00000
     10       8.4880     -0.00000
     11       8.5514     -0.00000
     12      11.0068      0.00000
     13      11.0426      0.00000
     14      11.5478      0.00000
     15      11.7095      0.00000
     16      12.6007      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1273      1.00000
      2      -8.1923      1.00000
      3      -6.8163      1.00000
      4      -4.9364      1.00000
      5      -2.4694      1.00000
      6       0.2365      1.00000
      7       3.4237      0.01778
      8       6.0028     -0.00000
      9       6.7257     -0.00000
     10       7.3082     -0.00000
     11       7.9243     -0.00000
     12       8.9740      0.00000
     13       9.1720      0.00000
     14       9.5884      0.00000
     15       9.8204      0.00000
     16      10.2685      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1273      1.00000
      2      -8.1923      1.00000
      3      -6.8163      1.00000
      4      -4.9364      1.00000
      5      -2.4694      1.00000
      6       0.2365      1.00000
      7       3.4237      0.01778
      8       6.0028     -0.00000
      9       6.7257     -0.00000
     10       7.3082     -0.00000
     11       7.9243     -0.00000
     12       8.9740      0.00000
     13       9.1720      0.00000
     14       9.5889      0.00000
     15       9.8200      0.00000
     16      10.2693      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1273      1.00000
      2      -8.1923      1.00000
      3      -6.8163      1.00000
      4      -4.9364      1.00000
      5      -2.4694      1.00000
      6       0.2365      1.00000
      7       3.4237      0.01778
      8       6.0028     -0.00000
      9       6.7257     -0.00000
     10       7.3082     -0.00000
     11       7.9243     -0.00000
     12       8.9740      0.00000
     13       9.1720      0.00000
     14       9.5885      0.00000
     15       9.8209      0.00000
     16      10.2743      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1273      1.00000
      2      -8.1923      1.00000
      3      -6.8163      1.00000
      4      -4.9364      1.00000
      5      -2.4694      1.00000
      6       0.2365      1.00000
      7       3.4237      0.01778
      8       6.0028     -0.00000
      9       6.7257     -0.00000
     10       7.3082     -0.00000
     11       7.9243     -0.00000
     12       8.9740      0.00000
     13       9.1720      0.00000
     14       9.5886      0.00000
     15       9.8203      0.00000
     16      10.2680      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1273      1.00000
      2      -8.1923      1.00000
      3      -6.8163      1.00000
      4      -4.9364      1.00000
      5      -2.4694      1.00000
      6       0.2365      1.00000
      7       3.4237      0.01778
      8       6.0028     -0.00000
      9       6.7257     -0.00000
     10       7.3082     -0.00000
     11       7.9243     -0.00000
     12       8.9741      0.00000
     13       9.1720      0.00000
     14       9.5888      0.00000
     15       9.8201      0.00000
     16      10.2783      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1273      1.00000
      2      -8.1923      1.00000
      3      -6.8163      1.00000
      4      -4.9364      1.00000
      5      -2.4694      1.00000
      6       0.2365      1.00000
      7       3.4237      0.01778
      8       6.0028     -0.00000
      9       6.7257     -0.00000
     10       7.3082     -0.00000
     11       7.9243     -0.00000
     12       8.9740      0.00000
     13       9.1720      0.00000
     14       9.5885      0.00000
     15       9.8203      0.00000
     16      10.2686      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6377      1.00000
      2      -6.6985      1.00000
      3      -5.3154      1.00000
      4      -3.4342      1.00000
      5      -0.9735      1.00000
      6       1.6264      1.00000
      7       3.2085      0.74638
      8       4.2301     -0.00000
      9       5.1248     -0.00000
     10       5.6161     -0.00000
     11       7.1765     -0.00000
     12       7.5056     -0.00000
     13       8.0403     -0.00000
     14       8.5134     -0.00000
     15       9.0369      0.00000
     16       9.6390      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6377      1.00000
      2      -6.6985      1.00000
      3      -5.3154      1.00000
      4      -3.4342      1.00000
      5      -0.9735      1.00000
      6       1.6264      1.00000
      7       3.2085      0.74638
      8       4.2301     -0.00000
      9       5.1248     -0.00000
     10       5.6161     -0.00000
     11       7.1765     -0.00000
     12       7.5056     -0.00000
     13       8.0403     -0.00000
     14       8.5134     -0.00000
     15       9.0369      0.00000
     16       9.6378      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6377      1.00000
      2      -6.6985      1.00000
      3      -5.3154      1.00000
      4      -3.4342      1.00000
      5      -0.9735      1.00000
      6       1.6264      1.00000
      7       3.2085      0.74638
      8       4.2301     -0.00000
      9       5.1248     -0.00000
     10       5.6161     -0.00000
     11       7.1765     -0.00000
     12       7.5056     -0.00000
     13       8.0403     -0.00000
     14       8.5133     -0.00000
     15       9.0370      0.00000
     16       9.6381      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6377      1.00000
      2      -6.6985      1.00000
      3      -5.3154      1.00000
      4      -3.4342      1.00000
      5      -0.9735      1.00000
      6       1.6264      1.00000
      7       3.2085      0.74638
      8       4.2301     -0.00000
      9       5.1248     -0.00000
     10       5.6161     -0.00000
     11       7.1765     -0.00000
     12       7.5056     -0.00000
     13       8.0403     -0.00000
     14       8.5134     -0.00000
     15       9.0370      0.00000
     16       9.6380      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6377      1.00000
      2      -6.6985      1.00000
      3      -5.3154      1.00000
      4      -3.4342      1.00000
      5      -0.9735      1.00000
      6       1.6264      1.00000
      7       3.2085      0.74638
      8       4.2301     -0.00000
      9       5.1248     -0.00000
     10       5.6161     -0.00000
     11       7.1765     -0.00000
     12       7.5056     -0.00000
     13       8.0403     -0.00000
     14       8.5133     -0.00000
     15       9.0369      0.00000
     16       9.6413      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6377      1.00000
      2      -6.6985      1.00000
      3      -5.3154      1.00000
      4      -3.4342      1.00000
      5      -0.9735      1.00000
      6       1.6264      1.00000
      7       3.2085      0.74638
      8       4.2301     -0.00000
      9       5.1248     -0.00000
     10       5.6161     -0.00000
     11       7.1765     -0.00000
     12       7.5056     -0.00000
     13       8.0403     -0.00000
     14       8.5133     -0.00000
     15       9.0370      0.00000
     16       9.6947      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6460      1.00000
      2      -4.7020      1.00000
      3      -3.3169      1.00000
      4      -1.4725      1.00000
      5      -0.2230      1.00000
      6       0.4748      1.00000
      7       1.3363      1.00000
      8       2.4218      1.00000
      9       3.7925     -0.00068
     10       4.1124     -0.00000
     11       6.2514     -0.00000
     12       6.7072     -0.00000
     13       7.7285     -0.00000
     14       8.4720     -0.00000
     15       8.9547      0.00000
     16       9.6841      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6460      1.00000
      2      -4.7020      1.00000
      3      -3.3169      1.00000
      4      -1.4725      1.00000
      5      -0.2230      1.00000
      6       0.4748      1.00000
      7       1.3363      1.00000
      8       2.4218      1.00000
      9       3.7925     -0.00068
     10       4.1124     -0.00000
     11       6.2514     -0.00000
     12       6.7072     -0.00000
     13       7.7285     -0.00000
     14       8.4607     -0.00000
     15       9.1262      0.00000
     16       9.7182      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6460      1.00000
      2      -4.7020      1.00000
      3      -3.3169      1.00000
      4      -1.4725      1.00000
      5      -0.2230      1.00000
      6       0.4748      1.00000
      7       1.3363      1.00000
      8       2.4218      1.00000
      9       3.7925     -0.00068
     10       4.1124     -0.00000
     11       6.2514     -0.00000
     12       6.7072     -0.00000
     13       7.7290     -0.00000
     14       8.4592     -0.00000
     15       8.9341      0.00000
     16       9.4304      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6460      1.00000
      2      -4.7020      1.00000
      3      -3.3169      1.00000
      4      -1.4725      1.00000
      5      -0.2230      1.00000
      6       0.4748      1.00000
      7       1.3363      1.00000
      8       2.4218      1.00000
      9       3.7925     -0.00068
     10       4.1124     -0.00000
     11       6.2514     -0.00000
     12       6.7072     -0.00000
     13       7.7288     -0.00000
     14       8.4650     -0.00000
     15       8.9341      0.00000
     16       9.5997      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6460      1.00000
      2      -4.7020      1.00000
      3      -3.3169      1.00000
      4      -1.4725      1.00000
      5      -0.2230      1.00000
      6       0.4748      1.00000
      7       1.3363      1.00000
      8       2.4218      1.00000
      9       3.7925     -0.00068
     10       4.1124     -0.00000
     11       6.2514     -0.00000
     12       6.7072     -0.00000
     13       7.7285     -0.00000
     14       8.4691     -0.00000
     15       8.9865      0.00000
     16       9.5493      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6460      1.00000
      2      -4.7020      1.00000
      3      -3.3169      1.00000
      4      -1.4725      1.00000
      5      -0.2230      1.00000
      6       0.4748      1.00000
      7       1.3363      1.00000
      8       2.4218      1.00000
      9       3.7925     -0.00068
     10       4.1124     -0.00000
     11       6.2514     -0.00000
     12       6.7072     -0.00000
     13       7.7286     -0.00000
     14       8.4592     -0.00000
     15       8.9341      0.00000
     16       9.4083      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1676      1.00000
      2      -3.1384      1.00000
      3      -2.2235      1.00000
      4      -2.2111      1.00000
      5      -1.0754      1.00000
      6      -0.6799      1.00000
      7       0.8422      1.00000
      8       1.6007      1.00000
      9       3.5850     -0.02411
     10       3.7331     -0.00253
     11       5.8349     -0.00000
     12       6.2190     -0.00000
     13       7.3999     -0.00000
     14       8.1810     -0.00000
     15       9.0021      0.00000
     16       9.3211      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1676      1.00000
      2      -3.1384      1.00000
      3      -2.2235      1.00000
      4      -2.2111      1.00000
      5      -1.0754      1.00000
      6      -0.6799      1.00000
      7       0.8422      1.00000
      8       1.6007      1.00000
      9       3.5850     -0.02411
     10       3.7331     -0.00253
     11       5.8349     -0.00000
     12       6.2190     -0.00000
     13       7.3999     -0.00000
     14       8.1810     -0.00000
     15       9.0002      0.00000
     16       9.2892      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1676      1.00000
      2      -3.1384      1.00000
      3      -2.2235      1.00000
      4      -2.2111      1.00000
      5      -1.0754      1.00000
      6      -0.6799      1.00000
      7       0.8422      1.00000
      8       1.6007      1.00000
      9       3.5850     -0.02411
     10       3.7331     -0.00253
     11       5.8349     -0.00000
     12       6.2190     -0.00000
     13       7.3999     -0.00000
     14       8.1810     -0.00000
     15       9.0004      0.00000
     16       9.2952      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8860      1.00000
      2      -6.9478      1.00000
      3      -5.5657      1.00000
      4      -3.6842      1.00000
      5      -1.2169      1.00000
      6       1.4361      1.00000
      7       4.3265     -0.00000
      8       5.4888     -0.00000
      9       5.8773     -0.00000
     10       6.5024     -0.00000
     11       6.7986     -0.00000
     12       7.3094     -0.00000
     13       7.7824     -0.00000
     14       7.8894     -0.00000
     15       8.0288     -0.00000
     16       9.4587      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8860      1.00000
      2      -6.9478      1.00000
      3      -5.5657      1.00000
      4      -3.6842      1.00000
      5      -1.2169      1.00000
      6       1.4361      1.00000
      7       4.3265     -0.00000
      8       5.4888     -0.00000
      9       5.8773     -0.00000
     10       6.5024     -0.00000
     11       6.7986     -0.00000
     12       7.3094     -0.00000
     13       7.7823     -0.00000
     14       7.8894     -0.00000
     15       8.0289     -0.00000
     16       9.5591      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8860      1.00000
      2      -6.9478      1.00000
      3      -5.5657      1.00000
      4      -3.6842      1.00000
      5      -1.2169      1.00000
      6       1.4361      1.00000
      7       4.3265     -0.00000
      8       5.4888     -0.00000
      9       5.8773     -0.00000
     10       6.5024     -0.00000
     11       6.7986     -0.00000
     12       7.3094     -0.00000
     13       7.7823     -0.00000
     14       7.8894     -0.00000
     15       8.0289     -0.00000
     16       9.4678      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1436      1.00000
      2      -5.2016      1.00000
      3      -3.8146      1.00000
      4      -1.9474      1.00000
      5       0.4326      1.00000
      6       1.9472      1.00000
      7       2.7870      1.00169
      8       3.5261     -0.03501
      9       4.4465     -0.00000
     10       4.6354     -0.00000
     11       5.5037     -0.00000
     12       6.0797     -0.00000
     13       6.6404     -0.00000
     14       7.1716     -0.00000
     15       8.5075     -0.00000
     16       8.8920      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1436      1.00000
      2      -5.2016      1.00000
      3      -3.8146      1.00000
      4      -1.9474      1.00000
      5       0.4326      1.00000
      6       1.9472      1.00000
      7       2.7870      1.00169
      8       3.5261     -0.03501
      9       4.4465     -0.00000
     10       4.6354     -0.00000
     11       5.5037     -0.00000
     12       6.0797     -0.00000
     13       6.6404     -0.00000
     14       7.1714     -0.00000
     15       8.4767     -0.00000
     16       8.8513      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1436      1.00000
      2      -5.2016      1.00000
      3      -3.8146      1.00000
      4      -1.9474      1.00000
      5       0.4326      1.00000
      6       1.9472      1.00000
      7       2.7870      1.00169
      8       3.5261     -0.03501
      9       4.4465     -0.00000
     10       4.6354     -0.00000
     11       5.5037     -0.00000
     12       6.0797     -0.00000
     13       6.6404     -0.00000
     14       7.1714     -0.00000
     15       8.4683     -0.00000
     16       8.8269      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1436      1.00000
      2      -5.2016      1.00000
      3      -3.8146      1.00000
      4      -1.9474      1.00000
      5       0.4326      1.00000
      6       1.9472      1.00000
      7       2.7870      1.00169
      8       3.5261     -0.03501
      9       4.4465     -0.00000
     10       4.6354     -0.00000
     11       5.5037     -0.00000
     12       6.0797     -0.00000
     13       6.6404     -0.00000
     14       7.1716     -0.00000
     15       8.4949     -0.00000
     16       8.8481      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1436      1.00000
      2      -5.2016      1.00000
      3      -3.8146      1.00000
      4      -1.9474      1.00000
      5       0.4326      1.00000
      6       1.9472      1.00000
      7       2.7870      1.00169
      8       3.5261     -0.03501
      9       4.4465     -0.00000
     10       4.6354     -0.00000
     11       5.5037     -0.00000
     12       6.0797     -0.00000
     13       6.6404     -0.00000
     14       7.1714     -0.00000
     15       8.4712     -0.00000
     16       8.8953      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1436      1.00000
      2      -5.2016      1.00000
      3      -3.8146      1.00000
      4      -1.9474      1.00000
      5       0.4326      1.00000
      6       1.9472      1.00000
      7       2.7870      1.00169
      8       3.5261     -0.03501
      9       4.4465     -0.00000
     10       4.6354     -0.00000
     11       5.5037     -0.00000
     12       6.0797     -0.00000
     13       6.6404     -0.00000
     14       7.1714     -0.00000
     15       8.6294     -0.00000
     16       9.1460      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8969      1.00000
      2      -2.9569      1.00000
      3      -1.5906      1.00000
      4      -1.1646      1.00000
      5      -0.3295      1.00000
      6       0.2011      1.00000
      7       1.3172      1.00000
      8       2.8108      1.00276
      9       3.1884      0.81436
     10       4.1153     -0.00000
     11       4.8275     -0.00000
     12       5.6176     -0.00000
     13       5.8911     -0.00000
     14       6.7875     -0.00000
     15       7.9270     -0.00000
     16       8.3248     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8969      1.00000
      2      -2.9569      1.00000
      3      -1.5906      1.00000
      4      -1.1646      1.00000
      5      -0.3295      1.00000
      6       0.2011      1.00000
      7       1.3172      1.00000
      8       2.8108      1.00276
      9       3.1884      0.81437
     10       4.1153     -0.00000
     11       4.8275     -0.00000
     12       5.6176     -0.00000
     13       5.8911     -0.00000
     14       6.7875     -0.00000
     15       7.9275     -0.00000
     16       8.3581     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8969      1.00000
      2      -2.9569      1.00000
      3      -1.5906      1.00000
      4      -1.1646      1.00000
      5      -0.3295      1.00000
      6       0.2011      1.00000
      7       1.3172      1.00000
      8       2.8108      1.00276
      9       3.1884      0.81437
     10       4.1153     -0.00000
     11       4.8275     -0.00000
     12       5.6176     -0.00000
     13       5.8911     -0.00000
     14       6.7875     -0.00000
     15       7.9226     -0.00000
     16       8.3900     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8969      1.00000
      2      -2.9569      1.00000
      3      -1.5906      1.00000
      4      -1.1646      1.00000
      5      -0.3295      1.00000
      6       0.2011      1.00000
      7       1.3172      1.00000
      8       2.8108      1.00276
      9       3.1884      0.81436
     10       4.1153     -0.00000
     11       4.8275     -0.00000
     12       5.6176     -0.00000
     13       5.8911     -0.00000
     14       6.7875     -0.00000
     15       7.9260     -0.00000
     16       8.3449     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8969      1.00000
      2      -2.9569      1.00000
      3      -1.5906      1.00000
      4      -1.1646      1.00000
      5      -0.3295      1.00000
      6       0.2011      1.00000
      7       1.3172      1.00000
      8       2.8108      1.00276
      9       3.1884      0.81437
     10       4.1153     -0.00000
     11       4.8275     -0.00000
     12       5.6176     -0.00000
     13       5.8911     -0.00000
     14       6.7875     -0.00000
     15       7.9451     -0.00000
     16       8.2921     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8969      1.00000
      2      -2.9569      1.00000
      3      -1.5906      1.00000
      4      -1.1646      1.00000
      5      -0.3295      1.00000
      6       0.2011      1.00000
      7       1.3172      1.00000
      8       2.8108      1.00276
      9       3.1884      0.81437
     10       4.1153     -0.00000
     11       4.8275     -0.00000
     12       5.6176     -0.00000
     13       5.8911     -0.00000
     14       6.7875     -0.00000
     15       7.9260     -0.00000
     16       8.4131     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1449      1.00000
      2      -3.2049      1.00000
      3      -1.8268      1.00000
      4      -0.0411      1.00000
      5       1.2475      1.00000
      6       1.2590      1.00000
      7       1.7589      1.00000
      8       2.1847      1.00000
      9       2.9229      1.01707
     10       3.4448     -0.00751
     11       4.2074     -0.00000
     12       5.3052     -0.00000
     13       5.3724     -0.00000
     14       6.0362     -0.00000
     15       7.8677     -0.00000
     16       8.1178     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1449      1.00000
      2      -3.2049      1.00000
      3      -1.8268      1.00000
      4      -0.0411      1.00000
      5       1.2475      1.00000
      6       1.2590      1.00000
      7       1.7589      1.00000
      8       2.1847      1.00000
      9       2.9229      1.01707
     10       3.4448     -0.00751
     11       4.2074     -0.00000
     12       5.3052     -0.00000
     13       5.3724     -0.00000
     14       6.0362     -0.00000
     15       7.8795     -0.00000
     16       7.9166     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1449      1.00000
      2      -3.2049      1.00000
      3      -1.8268      1.00000
      4      -0.0411      1.00000
      5       1.2475      1.00000
      6       1.2590      1.00000
      7       1.7589      1.00000
      8       2.1847      1.00000
      9       2.9229      1.01707
     10       3.4448     -0.00752
     11       4.2074     -0.00000
     12       5.3052     -0.00000
     13       5.3724     -0.00000
     14       6.0362     -0.00000
     15       7.8874     -0.00000
     16       7.9217     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6672      1.00000
      2      -1.6356      1.00000
      3      -0.7501      1.00000
      4      -0.7219      1.00000
      5       0.3746      1.00000
      6       0.7460      1.00000
      7       1.0476      1.00000
      8       1.7859      1.00000
      9       2.3359      1.00000
     10       2.6006      1.00001
     11       3.9188     -0.00002
     12       5.2051     -0.00000
     13       5.4251     -0.00000
     14       5.6170     -0.00000
     15       7.3056     -0.00000
     16       7.6337     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6672      1.00000
      2      -1.6356      1.00000
      3      -0.7501      1.00000
      4      -0.7219      1.00000
      5       0.3746      1.00000
      6       0.7460      1.00000
      7       1.0476      1.00000
      8       1.7859      1.00000
      9       2.3359      1.00000
     10       2.6006      1.00001
     11       3.9188     -0.00002
     12       5.2051     -0.00000
     13       5.4251     -0.00000
     14       5.6170     -0.00000
     15       7.3108     -0.00000
     16       7.6912     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6672      1.00000
      2      -1.6356      1.00000
      3      -0.7501      1.00000
      4      -0.7219      1.00000
      5       0.3746      1.00000
      6       0.7460      1.00000
      7       1.0476      1.00000
      8       1.7859      1.00000
      9       2.3359      1.00000
     10       2.6006      1.00001
     11       3.9188     -0.00002
     12       5.2051     -0.00000
     13       5.4251     -0.00000
     14       5.6170     -0.00000
     15       7.3053     -0.00000
     16       7.6594     -0.00000
 Fermi energy:         3.2693485316

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8622      1.00000
      2      -9.9315      1.00000
      3      -8.5645      1.00000
      4      -6.6948      1.00000
      5      -4.2555      1.00000
      6      -1.5049      1.00000
      7       1.7450      1.00000
      8       4.6668     -0.00000
      9       5.3556     -0.00000
     10       7.9083     -0.00000
     11       8.0011     -0.00000
     12      11.8867      0.00000
     13      12.2013      0.00000
     14      16.0891      0.00000
     15      16.1579      0.00000
     16      16.4190      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6144      1.00000
      2      -9.6832      1.00000
      3      -8.3149      1.00000
      4      -6.4433      1.00000
      5      -3.9988      1.00000
      6      -1.2540      1.00000
      7       1.9993      1.00000
      8       4.8848     -0.00000
      9       5.5632     -0.00000
     10       8.1079     -0.00000
     11       8.1968     -0.00000
     12      12.0257      0.00000
     13      12.3031      0.00000
     14      12.8444      0.00000
     15      13.6116      0.00000
     16      14.3686      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6144      1.00000
      2      -9.6832      1.00000
      3      -8.3149      1.00000
      4      -6.4433      1.00000
      5      -3.9988      1.00000
      6      -1.2540      1.00000
      7       1.9993      1.00000
      8       4.8848     -0.00000
      9       5.5632     -0.00000
     10       8.1079     -0.00000
     11       8.1968     -0.00000
     12      12.0257      0.00000
     13      12.3031      0.00000
     14      12.8444      0.00000
     15      13.6111      0.00000
     16      14.2604      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6144      1.00000
      2      -9.6832      1.00000
      3      -8.3149      1.00000
      4      -6.4433      1.00000
      5      -3.9988      1.00000
      6      -1.2540      1.00000
      7       1.9993      1.00000
      8       4.8848     -0.00000
      9       5.5632     -0.00000
     10       8.1079     -0.00000
     11       8.1968     -0.00000
     12      12.0257      0.00000
     13      12.3031      0.00000
     14      12.8444      0.00000
     15      13.6113      0.00000
     16      14.2909      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8711      1.00000
      2      -8.9380      1.00000
      3      -7.5658      1.00000
      4      -5.6895      1.00000
      5      -3.2315      1.00000
      6      -0.5048      1.00000
      7       2.7357      1.00053
      8       5.5098     -0.00000
      9       6.1773     -0.00000
     10       8.3972     -0.00000
     11       8.7436      0.00000
     12       9.2871      0.00000
     13       9.7414      0.00000
     14      10.8153      0.00000
     15      12.2977      0.00000
     16      12.6890      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8711      1.00000
      2      -8.9380      1.00000
      3      -7.5658      1.00000
      4      -5.6895      1.00000
      5      -3.2315      1.00000
      6      -0.5048      1.00000
      7       2.7357      1.00053
      8       5.5098     -0.00000
      9       6.1773     -0.00000
     10       8.3972     -0.00000
     11       8.7436      0.00000
     12       9.2871      0.00000
     13       9.7414      0.00000
     14      10.8153      0.00000
     15      12.2934      0.00000
     16      12.6310      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8711      1.00000
      2      -8.9380      1.00000
      3      -7.5658      1.00000
      4      -5.6895      1.00000
      5      -3.2315      1.00000
      6      -0.5048      1.00000
      7       2.7357      1.00053
      8       5.5098     -0.00000
      9       6.1773     -0.00000
     10       8.3972     -0.00000
     11       8.7436      0.00000
     12       9.2871      0.00000
     13       9.7414      0.00000
     14      10.8153      0.00000
     15      12.2954      0.00000
     16      12.6299      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6312      1.00000
      2      -7.6947      1.00000
      3      -6.3162      1.00000
      4      -4.4347      1.00000
      5      -1.9652      1.00000
      6       0.7183      1.00000
      7       3.7487     -0.00182
      8       5.0382     -0.00000
      9       5.9740     -0.00000
     10       6.7149     -0.00000
     11       7.1839     -0.00000
     12       7.3334     -0.00000
     13       8.8198      0.00000
     14       9.7177      0.00000
     15       9.9617      0.00000
     16      10.8707      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6312      1.00000
      2      -7.6947      1.00000
      3      -6.3162      1.00000
      4      -4.4347      1.00000
      5      -1.9652      1.00000
      6       0.7183      1.00000
      7       3.7487     -0.00182
      8       5.0382     -0.00000
      9       5.9740     -0.00000
     10       6.7149     -0.00000
     11       7.1839     -0.00000
     12       7.3334     -0.00000
     13       8.8198      0.00000
     14       9.7177      0.00000
     15       9.9617      0.00000
     16      10.8690      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6312      1.00000
      2      -7.6947      1.00000
      3      -6.3162      1.00000
      4      -4.4347      1.00000
      5      -1.9652      1.00000
      6       0.7183      1.00000
      7       3.7487     -0.00182
      8       5.0382     -0.00000
      9       5.9740     -0.00000
     10       6.7149     -0.00000
     11       7.1839     -0.00000
     12       7.3334     -0.00000
     13       8.8198      0.00000
     14       9.7178      0.00000
     15       9.9617      0.00000
     16      10.8693      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8919      1.00000
      2      -5.9502      1.00000
      3      -4.5648      1.00000
      4      -2.6887      1.00000
      5      -0.2819      1.00000
      6       1.2209      1.00000
      7       2.1085      1.00000
      8       2.8697      1.00798
      9       3.7835     -0.00084
     10       5.4810     -0.00000
     11       5.7055     -0.00000
     12       7.7213     -0.00000
     13       8.1955     -0.00000
     14       8.6814     -0.00000
     15       9.9683      0.00000
     16      10.9236      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8919      1.00000
      2      -5.9502      1.00000
      3      -4.5648      1.00000
      4      -2.6887      1.00000
      5      -0.2819      1.00000
      6       1.2209      1.00000
      7       2.1085      1.00000
      8       2.8698      1.00798
      9       3.7835     -0.00084
     10       5.4810     -0.00000
     11       5.7055     -0.00000
     12       7.7213     -0.00000
     13       8.1955     -0.00000
     14       8.6814     -0.00000
     15       9.9685      0.00000
     16      10.9415      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8919      1.00000
      2      -5.9502      1.00000
      3      -4.5648      1.00000
      4      -2.6887      1.00000
      5      -0.2819      1.00000
      6       1.2209      1.00000
      7       2.1085      1.00000
      8       2.8698      1.00798
      9       3.7835     -0.00084
     10       5.4810     -0.00000
     11       5.7055     -0.00000
     12       7.7213     -0.00000
     13       8.1955     -0.00000
     14       8.6814     -0.00000
     15       9.9685      0.00000
     16      10.9495      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6493      1.00000
      2      -3.7045      1.00000
      3      -2.3328      1.00000
      4      -1.9160      1.00000
      5      -1.0620      1.00000
      6      -0.5161      1.00000
      7       0.5908      1.00000
      8       2.1862      1.00000
      9       2.5969      1.00001
     10       4.6600     -0.00000
     11       4.8755     -0.00000
     12       7.1640     -0.00000
     13       7.6293     -0.00000
     14       9.7779      0.00000
     15       9.9979      0.00000
     16      10.5037      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6493      1.00000
      2      -3.7045      1.00000
      3      -2.3328      1.00000
      4      -1.9160      1.00000
      5      -1.0620      1.00000
      6      -0.5161      1.00000
      7       0.5908      1.00000
      8       2.1862      1.00000
      9       2.5969      1.00001
     10       4.6600     -0.00000
     11       4.8755     -0.00000
     12       7.1640     -0.00000
     13       7.6293     -0.00000
     14       9.7895      0.00000
     15      10.0131      0.00000
     16      10.4722      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6493      1.00000
      2      -3.7045      1.00000
      3      -2.3328      1.00000
      4      -1.9160      1.00000
      5      -1.0620      1.00000
      6      -0.5161      1.00000
      7       0.5908      1.00000
      8       2.1862      1.00000
      9       2.5969      1.00001
     10       4.6600     -0.00000
     11       4.8755     -0.00000
     12       7.1640     -0.00000
     13       7.6293     -0.00000
     14       9.7786      0.00000
     15       9.9913      0.00000
     16      10.5039      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1189      1.00000
      2      -9.1865      1.00000
      3      -7.8156      1.00000
      4      -5.9408      1.00000
      5      -3.4868      1.00000
      6      -0.7537      1.00000
      7       2.4955      1.00000
      8       5.3100     -0.00000
      9       5.9753     -0.00000
     10       8.4880     -0.00000
     11       8.5514     -0.00000
     12      11.0068      0.00000
     13      11.0430      0.00000
     14      11.5478      0.00000
     15      11.7080      0.00000
     16      12.5784      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1189      1.00000
      2      -9.1865      1.00000
      3      -7.8156      1.00000
      4      -5.9408      1.00000
      5      -3.4868      1.00000
      6      -0.7537      1.00000
      7       2.4955      1.00000
      8       5.3100     -0.00000
      9       5.9753     -0.00000
     10       8.4880     -0.00000
     11       8.5514     -0.00000
     12      11.0066      0.00000
     13      11.0424      0.00000
     14      11.5472      0.00000
     15      11.6952      0.00000
     16      12.5849      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1189      1.00000
      2      -9.1865      1.00000
      3      -7.8156      1.00000
      4      -5.9408      1.00000
      5      -3.4868      1.00000
      6      -0.7537      1.00000
      7       2.4955      1.00000
      8       5.3100     -0.00000
      9       5.9753     -0.00000
     10       8.4880     -0.00000
     11       8.5514     -0.00000
     12      11.0067      0.00000
     13      11.0425      0.00000
     14      11.5462      0.00000
     15      11.7043      0.00000
     16      12.5640      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1273      1.00000
      2      -8.1923      1.00000
      3      -6.8163      1.00000
      4      -4.9364      1.00000
      5      -2.4694      1.00000
      6       0.2365      1.00000
      7       3.4237      0.01778
      8       6.0028     -0.00000
      9       6.7257     -0.00000
     10       7.3082     -0.00000
     11       7.9243     -0.00000
     12       8.9740      0.00000
     13       9.1720      0.00000
     14       9.5885      0.00000
     15       9.8201      0.00000
     16      10.3121      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1273      1.00000
      2      -8.1923      1.00000
      3      -6.8163      1.00000
      4      -4.9364      1.00000
      5      -2.4694      1.00000
      6       0.2365      1.00000
      7       3.4237      0.01778
      8       6.0028     -0.00000
      9       6.7257     -0.00000
     10       7.3082     -0.00000
     11       7.9243     -0.00000
     12       8.9741      0.00000
     13       9.1726      0.00000
     14       9.5887      0.00000
     15       9.8219      0.00000
     16      10.3241      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1273      1.00000
      2      -8.1923      1.00000
      3      -6.8163      1.00000
      4      -4.9364      1.00000
      5      -2.4694      1.00000
      6       0.2365      1.00000
      7       3.4237      0.01778
      8       6.0028     -0.00000
      9       6.7257     -0.00000
     10       7.3082     -0.00000
     11       7.9243     -0.00000
     12       8.9740      0.00000
     13       9.1720      0.00000
     14       9.5886      0.00000
     15       9.8202      0.00000
     16      10.2749      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1273      1.00000
      2      -8.1923      1.00000
      3      -6.8163      1.00000
      4      -4.9364      1.00000
      5      -2.4694      1.00000
      6       0.2365      1.00000
      7       3.4237      0.01778
      8       6.0028     -0.00000
      9       6.7257     -0.00000
     10       7.3082     -0.00000
     11       7.9243     -0.00000
     12       8.9740      0.00000
     13       9.1720      0.00000
     14       9.5885      0.00000
     15       9.8202      0.00000
     16      10.2703      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1273      1.00000
      2      -8.1923      1.00000
      3      -6.8163      1.00000
      4      -4.9364      1.00000
      5      -2.4694      1.00000
      6       0.2365      1.00000
      7       3.4237      0.01778
      8       6.0028     -0.00000
      9       6.7257     -0.00000
     10       7.3082     -0.00000
     11       7.9243     -0.00000
     12       8.9740      0.00000
     13       9.1720      0.00000
     14       9.5884      0.00000
     15       9.8203      0.00000
     16      10.2672      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1273      1.00000
      2      -8.1923      1.00000
      3      -6.8163      1.00000
      4      -4.9364      1.00000
      5      -2.4694      1.00000
      6       0.2365      1.00000
      7       3.4237      0.01778
      8       6.0028     -0.00000
      9       6.7257     -0.00000
     10       7.3082     -0.00000
     11       7.9243     -0.00000
     12       8.9740      0.00000
     13       9.1720      0.00000
     14       9.5884      0.00000
     15       9.8202      0.00000
     16      10.2692      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6377      1.00000
      2      -6.6985      1.00000
      3      -5.3154      1.00000
      4      -3.4342      1.00000
      5      -0.9735      1.00000
      6       1.6264      1.00000
      7       3.2085      0.74638
      8       4.2301     -0.00000
      9       5.1248     -0.00000
     10       5.6161     -0.00000
     11       7.1765     -0.00000
     12       7.5056     -0.00000
     13       8.0403     -0.00000
     14       8.5133     -0.00000
     15       9.0369      0.00000
     16       9.6387      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6377      1.00000
      2      -6.6985      1.00000
      3      -5.3154      1.00000
      4      -3.4342      1.00000
      5      -0.9735      1.00000
      6       1.6264      1.00000
      7       3.2085      0.74638
      8       4.2301     -0.00000
      9       5.1248     -0.00000
     10       5.6161     -0.00000
     11       7.1765     -0.00000
     12       7.5056     -0.00000
     13       8.0403     -0.00000
     14       8.5134     -0.00000
     15       9.0369      0.00000
     16       9.6546      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6377      1.00000
      2      -6.6985      1.00000
      3      -5.3154      1.00000
      4      -3.4342      1.00000
      5      -0.9735      1.00000
      6       1.6264      1.00000
      7       3.2085      0.74638
      8       4.2301     -0.00000
      9       5.1248     -0.00000
     10       5.6161     -0.00000
     11       7.1765     -0.00000
     12       7.5056     -0.00000
     13       8.0403     -0.00000
     14       8.5134     -0.00000
     15       9.0369      0.00000
     16       9.6380      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6377      1.00000
      2      -6.6985      1.00000
      3      -5.3154      1.00000
      4      -3.4342      1.00000
      5      -0.9735      1.00000
      6       1.6264      1.00000
      7       3.2085      0.74638
      8       4.2301     -0.00000
      9       5.1248     -0.00000
     10       5.6161     -0.00000
     11       7.1765     -0.00000
     12       7.5056     -0.00000
     13       8.0403     -0.00000
     14       8.5133     -0.00000
     15       9.0373      0.00000
     16       9.6463      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6377      1.00000
      2      -6.6985      1.00000
      3      -5.3154      1.00000
      4      -3.4342      1.00000
      5      -0.9735      1.00000
      6       1.6264      1.00000
      7       3.2085      0.74638
      8       4.2301     -0.00000
      9       5.1248     -0.00000
     10       5.6161     -0.00000
     11       7.1765     -0.00000
     12       7.5056     -0.00000
     13       8.0403     -0.00000
     14       8.5133     -0.00000
     15       9.0369      0.00000
     16       9.6388      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6377      1.00000
      2      -6.6985      1.00000
      3      -5.3154      1.00000
      4      -3.4342      1.00000
      5      -0.9735      1.00000
      6       1.6264      1.00000
      7       3.2085      0.74638
      8       4.2301     -0.00000
      9       5.1248     -0.00000
     10       5.6161     -0.00000
     11       7.1765     -0.00000
     12       7.5056     -0.00000
     13       8.0403     -0.00000
     14       8.5136     -0.00000
     15       9.0369      0.00000
     16       9.6417      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6460      1.00000
      2      -4.7020      1.00000
      3      -3.3169      1.00000
      4      -1.4725      1.00000
      5      -0.2230      1.00000
      6       0.4748      1.00000
      7       1.3363      1.00000
      8       2.4218      1.00000
      9       3.7925     -0.00068
     10       4.1124     -0.00000
     11       6.2514     -0.00000
     12       6.7072     -0.00000
     13       7.7285     -0.00000
     14       8.4701     -0.00000
     15       8.9388      0.00000
     16       9.5330      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6460      1.00000
      2      -4.7020      1.00000
      3      -3.3169      1.00000
      4      -1.4725      1.00000
      5      -0.2230      1.00000
      6       0.4748      1.00000
      7       1.3363      1.00000
      8       2.4218      1.00000
      9       3.7925     -0.00068
     10       4.1124     -0.00000
     11       6.2514     -0.00000
     12       6.7072     -0.00000
     13       7.7286     -0.00000
     14       8.4617     -0.00000
     15       8.9491      0.00000
     16       9.6929      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6460      1.00000
      2      -4.7020      1.00000
      3      -3.3169      1.00000
      4      -1.4725      1.00000
      5      -0.2230      1.00000
      6       0.4748      1.00000
      7       1.3363      1.00000
      8       2.4218      1.00000
      9       3.7925     -0.00068
     10       4.1124     -0.00000
     11       6.2514     -0.00000
     12       6.7072     -0.00000
     13       7.7285     -0.00000
     14       8.4592     -0.00000
     15       8.9347      0.00000
     16       9.4143      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6460      1.00000
      2      -4.7020      1.00000
      3      -3.3169      1.00000
      4      -1.4725      1.00000
      5      -0.2230      1.00000
      6       0.4748      1.00000
      7       1.3363      1.00000
      8       2.4218      1.00000
      9       3.7925     -0.00068
     10       4.1124     -0.00000
     11       6.2514     -0.00000
     12       6.7072     -0.00000
     13       7.7285     -0.00000
     14       8.4591     -0.00000
     15       8.9376      0.00000
     16       9.4030      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6460      1.00000
      2      -4.7020      1.00000
      3      -3.3169      1.00000
      4      -1.4725      1.00000
      5      -0.2230      1.00000
      6       0.4748      1.00000
      7       1.3363      1.00000
      8       2.4218      1.00000
      9       3.7925     -0.00068
     10       4.1124     -0.00000
     11       6.2514     -0.00000
     12       6.7072     -0.00000
     13       7.7289     -0.00000
     14       8.4591     -0.00000
     15       8.9365      0.00000
     16       9.5219      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6460      1.00000
      2      -4.7020      1.00000
      3      -3.3169      1.00000
      4      -1.4725      1.00000
      5      -0.2230      1.00000
      6       0.4748      1.00000
      7       1.3363      1.00000
      8       2.4218      1.00000
      9       3.7925     -0.00068
     10       4.1124     -0.00000
     11       6.2514     -0.00000
     12       6.7072     -0.00000
     13       7.7285     -0.00000
     14       8.4596     -0.00000
     15       8.9362      0.00000
     16       9.6809      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1676      1.00000
      2      -3.1384      1.00000
      3      -2.2235      1.00000
      4      -2.2111      1.00000
      5      -1.0754      1.00000
      6      -0.6799      1.00000
      7       0.8422      1.00000
      8       1.6007      1.00000
      9       3.5850     -0.02411
     10       3.7331     -0.00253
     11       5.8349     -0.00000
     12       6.2190     -0.00000
     13       7.3999     -0.00000
     14       8.1810     -0.00000
     15       9.0019      0.00000
     16       9.2929      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1676      1.00000
      2      -3.1384      1.00000
      3      -2.2235      1.00000
      4      -2.2111      1.00000
      5      -1.0754      1.00000
      6      -0.6799      1.00000
      7       0.8422      1.00000
      8       1.6007      1.00000
      9       3.5850     -0.02411
     10       3.7331     -0.00253
     11       5.8349     -0.00000
     12       6.2190     -0.00000
     13       7.3999     -0.00000
     14       8.1810     -0.00000
     15       9.0002      0.00000
     16       9.2903      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1676      1.00000
      2      -3.1384      1.00000
      3      -2.2235      1.00000
      4      -2.2111      1.00000
      5      -1.0754      1.00000
      6      -0.6799      1.00000
      7       0.8422      1.00000
      8       1.6007      1.00000
      9       3.5850     -0.02411
     10       3.7331     -0.00253
     11       5.8349     -0.00000
     12       6.2190     -0.00000
     13       7.3999     -0.00000
     14       8.1810     -0.00000
     15       9.0001      0.00000
     16       9.2883      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8860      1.00000
      2      -6.9478      1.00000
      3      -5.5657      1.00000
      4      -3.6842      1.00000
      5      -1.2169      1.00000
      6       1.4361      1.00000
      7       4.3265     -0.00000
      8       5.4888     -0.00000
      9       5.8773     -0.00000
     10       6.5024     -0.00000
     11       6.7986     -0.00000
     12       7.3094     -0.00000
     13       7.7824     -0.00000
     14       7.8894     -0.00000
     15       8.0289     -0.00000
     16       9.7546      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8860      1.00000
      2      -6.9478      1.00000
      3      -5.5657      1.00000
      4      -3.6842      1.00000
      5      -1.2169      1.00000
      6       1.4361      1.00000
      7       4.3265     -0.00000
      8       5.4888     -0.00000
      9       5.8773     -0.00000
     10       6.5024     -0.00000
     11       6.7986     -0.00000
     12       7.3094     -0.00000
     13       7.7823     -0.00000
     14       7.8894     -0.00000
     15       8.0289     -0.00000
     16       9.7158      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8860      1.00000
      2      -6.9478      1.00000
      3      -5.5657      1.00000
      4      -3.6842      1.00000
      5      -1.2169      1.00000
      6       1.4361      1.00000
      7       4.3265     -0.00000
      8       5.4888     -0.00000
      9       5.8773     -0.00000
     10       6.5024     -0.00000
     11       6.7986     -0.00000
     12       7.3094     -0.00000
     13       7.7823     -0.00000
     14       7.8894     -0.00000
     15       8.0289     -0.00000
     16       9.4910      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1436      1.00000
      2      -5.2016      1.00000
      3      -3.8146      1.00000
      4      -1.9474      1.00000
      5       0.4326      1.00000
      6       1.9472      1.00000
      7       2.7870      1.00169
      8       3.5261     -0.03501
      9       4.4465     -0.00000
     10       4.6354     -0.00000
     11       5.5037     -0.00000
     12       6.0797     -0.00000
     13       6.6404     -0.00000
     14       7.1714     -0.00000
     15       8.4677     -0.00000
     16       8.8413      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1436      1.00000
      2      -5.2016      1.00000
      3      -3.8146      1.00000
      4      -1.9474      1.00000
      5       0.4326      1.00000
      6       1.9472      1.00000
      7       2.7870      1.00169
      8       3.5261     -0.03501
      9       4.4465     -0.00000
     10       4.6354     -0.00000
     11       5.5037     -0.00000
     12       6.0797     -0.00000
     13       6.6404     -0.00000
     14       7.1714     -0.00000
     15       8.5607     -0.00000
     16       9.1382      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1436      1.00000
      2      -5.2016      1.00000
      3      -3.8146      1.00000
      4      -1.9474      1.00000
      5       0.4326      1.00000
      6       1.9472      1.00000
      7       2.7870      1.00169
      8       3.5261     -0.03501
      9       4.4465     -0.00000
     10       4.6354     -0.00000
     11       5.5037     -0.00000
     12       6.0797     -0.00000
     13       6.6404     -0.00000
     14       7.1714     -0.00000
     15       8.5041     -0.00000
     16       8.9352      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1436      1.00000
      2      -5.2016      1.00000
      3      -3.8146      1.00000
      4      -1.9474      1.00000
      5       0.4326      1.00000
      6       1.9472      1.00000
      7       2.7870      1.00169
      8       3.5261     -0.03501
      9       4.4465     -0.00000
     10       4.6354     -0.00000
     11       5.5037     -0.00000
     12       6.0797     -0.00000
     13       6.6404     -0.00000
     14       7.1714     -0.00000
     15       8.4671     -0.00000
     16       8.8349      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1436      1.00000
      2      -5.2016      1.00000
      3      -3.8146      1.00000
      4      -1.9474      1.00000
      5       0.4326      1.00000
      6       1.9472      1.00000
      7       2.7870      1.00169
      8       3.5261     -0.03501
      9       4.4465     -0.00000
     10       4.6354     -0.00000
     11       5.5037     -0.00000
     12       6.0797     -0.00000
     13       6.6404     -0.00000
     14       7.1714     -0.00000
     15       8.4741     -0.00000
     16       9.0091      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1436      1.00000
      2      -5.2016      1.00000
      3      -3.8146      1.00000
      4      -1.9474      1.00000
      5       0.4326      1.00000
      6       1.9472      1.00000
      7       2.7870      1.00169
      8       3.5261     -0.03501
      9       4.4465     -0.00000
     10       4.6354     -0.00000
     11       5.5037     -0.00000
     12       6.0797     -0.00000
     13       6.6404     -0.00000
     14       7.1714     -0.00000
     15       8.7788      0.00000
     16       9.1421      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8969      1.00000
      2      -2.9569      1.00000
      3      -1.5906      1.00000
      4      -1.1646      1.00000
      5      -0.3295      1.00000
      6       0.2011      1.00000
      7       1.3172      1.00000
      8       2.8108      1.00276
      9       3.1884      0.81436
     10       4.1153     -0.00000
     11       4.8275     -0.00000
     12       5.6176     -0.00000
     13       5.8911     -0.00000
     14       6.7875     -0.00000
     15       7.9238     -0.00000
     16       8.2957     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8969      1.00000
      2      -2.9569      1.00000
      3      -1.5906      1.00000
      4      -1.1646      1.00000
      5      -0.3295      1.00000
      6       0.2011      1.00000
      7       1.3172      1.00000
      8       2.8108      1.00276
      9       3.1884      0.81437
     10       4.1153     -0.00000
     11       4.8275     -0.00000
     12       5.6176     -0.00000
     13       5.8911     -0.00000
     14       6.7875     -0.00000
     15       7.9225     -0.00000
     16       8.3806     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8969      1.00000
      2      -2.9569      1.00000
      3      -1.5906      1.00000
      4      -1.1646      1.00000
      5      -0.3295      1.00000
      6       0.2011      1.00000
      7       1.3172      1.00000
      8       2.8108      1.00276
      9       3.1884      0.81436
     10       4.1153     -0.00000
     11       4.8275     -0.00000
     12       5.6176     -0.00000
     13       5.8911     -0.00000
     14       6.7875     -0.00000
     15       7.9217     -0.00000
     16       8.3211     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8969      1.00000
      2      -2.9569      1.00000
      3      -1.5906      1.00000
      4      -1.1646      1.00000
      5      -0.3295      1.00000
      6       0.2011      1.00000
      7       1.3172      1.00000
      8       2.8108      1.00276
      9       3.1884      0.81436
     10       4.1153     -0.00000
     11       4.8275     -0.00000
     12       5.6176     -0.00000
     13       5.8911     -0.00000
     14       6.7875     -0.00000
     15       7.9234     -0.00000
     16       8.4196     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8969      1.00000
      2      -2.9569      1.00000
      3      -1.5906      1.00000
      4      -1.1646      1.00000
      5      -0.3295      1.00000
      6       0.2011      1.00000
      7       1.3172      1.00000
      8       2.8108      1.00276
      9       3.1884      0.81436
     10       4.1153     -0.00000
     11       4.8275     -0.00000
     12       5.6176     -0.00000
     13       5.8911     -0.00000
     14       6.7875     -0.00000
     15       7.9232     -0.00000
     16       8.3570     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8969      1.00000
      2      -2.9569      1.00000
      3      -1.5906      1.00000
      4      -1.1646      1.00000
      5      -0.3295      1.00000
      6       0.2011      1.00000
      7       1.3172      1.00000
      8       2.8108      1.00276
      9       3.1884      0.81437
     10       4.1153     -0.00000
     11       4.8275     -0.00000
     12       5.6176     -0.00000
     13       5.8911     -0.00000
     14       6.7875     -0.00000
     15       7.9337     -0.00000
     16       8.3901     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1449      1.00000
      2      -3.2049      1.00000
      3      -1.8268      1.00000
      4      -0.0411      1.00000
      5       1.2475      1.00000
      6       1.2590      1.00000
      7       1.7589      1.00000
      8       2.1847      1.00000
      9       2.9229      1.01707
     10       3.4448     -0.00752
     11       4.2074     -0.00000
     12       5.3052     -0.00000
     13       5.3724     -0.00000
     14       6.0362     -0.00000
     15       7.8743     -0.00000
     16       7.9647     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1449      1.00000
      2      -3.2049      1.00000
      3      -1.8268      1.00000
      4      -0.0411      1.00000
      5       1.2475      1.00000
      6       1.2590      1.00000
      7       1.7589      1.00000
      8       2.1847      1.00000
      9       2.9229      1.01707
     10       3.4448     -0.00751
     11       4.2074     -0.00000
     12       5.3052     -0.00000
     13       5.3724     -0.00000
     14       6.0362     -0.00000
     15       7.8549     -0.00000
     16       7.9200     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1449      1.00000
      2      -3.2049      1.00000
      3      -1.8268      1.00000
      4      -0.0411      1.00000
      5       1.2475      1.00000
      6       1.2590      1.00000
      7       1.7589      1.00000
      8       2.1847      1.00000
      9       2.9229      1.01707
     10       3.4448     -0.00751
     11       4.2074     -0.00000
     12       5.3052     -0.00000
     13       5.3724     -0.00000
     14       6.0362     -0.00000
     15       7.8765     -0.00000
     16       7.9337     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6672      1.00000
      2      -1.6356      1.00000
      3      -0.7501      1.00000
      4      -0.7219      1.00000
      5       0.3746      1.00000
      6       0.7460      1.00000
      7       1.0476      1.00000
      8       1.7859      1.00000
      9       2.3359      1.00000
     10       2.6006      1.00001
     11       3.9188     -0.00002
     12       5.2051     -0.00000
     13       5.4251     -0.00000
     14       5.6170     -0.00000
     15       7.3080     -0.00000
     16       7.6812     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6672      1.00000
      2      -1.6356      1.00000
      3      -0.7501      1.00000
      4      -0.7219      1.00000
      5       0.3746      1.00000
      6       0.7460      1.00000
      7       1.0476      1.00000
      8       1.7859      1.00000
      9       2.3359      1.00000
     10       2.6006      1.00001
     11       3.9188     -0.00002
     12       5.2051     -0.00000
     13       5.4251     -0.00000
     14       5.6170     -0.00000
     15       7.3075     -0.00000
     16       7.6360     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6672      1.00000
      2      -1.6356      1.00000
      3      -0.7501      1.00000
      4      -0.7219      1.00000
      5       0.3746      1.00000
      6       0.7460      1.00000
      7       1.0476      1.00000
      8       1.7859      1.00000
      9       2.3359      1.00000
     10       2.6006      1.00001
     11       3.9188     -0.00002
     12       5.2051     -0.00000
     13       5.4251     -0.00000
     14       5.6170     -0.00000
     15       7.3060     -0.00000
     16       7.6448     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.063  13.763  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.763  23.488  -0.000  -0.004   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.004   0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 pseudopotential strength for first ion, spin component:           2
  8.063  13.763   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.763  23.488   0.000  -0.004  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.004  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
116.317 -62.125  -0.000  -0.066  -0.000   0.000  -0.025   0.000
-62.125  33.182   0.000   0.027   0.000  -0.000   0.015  -0.000
 -0.000   0.000   2.119   0.000  -0.000  -0.328  -0.000   0.000
 -0.066   0.027   0.000   1.654   0.000  -0.000  -0.254  -0.000
 -0.000   0.000  -0.000   0.000   2.119   0.000  -0.000  -0.328
  0.000  -0.000  -0.328  -0.000   0.000   0.051   0.000  -0.000
 -0.025   0.015  -0.000  -0.254  -0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.328  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -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      0.0009: real time      0.0009
    FORHF :  cpu time    197.1914: real time    197.9292
    FORNL :  cpu time      0.0788: real time      0.0791
    FORCOR:  cpu time      1.1826: real time      1.1853
    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
 -----------------------------------------------------------------------------------------------
   -.195E-05 -.329E-05 0.183E+03   0.505E-13 0.258E-13 -.182E+03   0.250E-05 0.354E-05 -.124E+01
   0.257E-05 -.417E-05 0.913E+02   -.418E-14 0.434E-14 -.915E+02   -.372E-05 0.472E-05 0.354E+00
   0.114E-05 0.123E-05 0.182E+00   -.146E-12 -.859E-13 -.101E+00   -.175E-06 -.179E-05 -.175E+00
   0.248E-05 0.145E-05 -.929E+02   0.143E-12 0.793E-13 0.929E+02   -.400E-05 -.912E-07 0.536E-01
   -.318E-06 0.612E-05 -.182E+03   -.393E-13 -.201E-13 0.181E+03   0.132E-05 -.637E-05 0.978E+00
 -----------------------------------------------------------------------------------------------
   0.353E-05 0.988E-06 0.191E-01   0.439E-14 0.346E-14 -.284E-13   -.408E-05 0.164E-08 -.302E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000000     -0.086822
      0.00000      0.00000      2.33311        -0.000001      0.000000      0.188093
      1.42873      0.82488      4.66621         0.000001     -0.000001     -0.087430
      2.85746      1.64976      6.96743        -0.000001      0.000001     -0.003856
      0.00000      0.00000      9.34954         0.000001     -0.000000     -0.009985
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000001     -0.011667


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88666610 eV

  energy  without entropy=      -13.88591471  energy(sigma->0) =      -13.88641564
 
 d Force = 0.8324917E-05[-0.212E-05, 0.188E-04]  d Energy = 0.1075046E-04-0.243E-05
 d Force = 0.5834418E-02[ 0.577E-02, 0.590E-02]  d Ewald  = 0.5834421E-02-0.281E-08


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


    POTLOK:  cpu time      1.1934: real time      1.1962


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




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


    WAVPRE:  cpu time      0.0035: real time      0.0667
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0513: real time      0.0515
    POTLOK:  cpu time      1.1923: real time      1.1951
    EDDIAG:  cpu time    255.8025: real time    256.8232
    CHARGE:  cpu time      0.1113: real time      0.1117
 writing wavefunctions
     LOOP+:  cpu time   3022.1924: real time   3034.2821


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


    POTLOK:  cpu time      0.4185: real time      0.4199
    SETDIJ:  cpu time      0.7710: real time      0.7723
    TRIAL :  cpu time    255.7566: real time    256.7507
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1115: real time      0.1119
    --------------------------------------------
      LOOP:  cpu time    257.0620: real time    258.1605

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3796564E-03  (-0.1729520E-02)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0011487 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45394651
  -Hartree energ DENC   =      -704.98949013
  -exchange      EXHF   =        33.32091744
  -V(xc)+E(xc)   XCENC  =       -83.53645664
  PAW double counting   =    101702.29778673  -101601.34420602
  entropy T*S    EENTRO =        -0.00074548
  eigenvalues    EBANDS =       -34.66938089
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88628001 eV

  energy without entropy =      -13.88553453  energy(sigma->0) =      -13.88603152
  exchange ACFDT corr.  =        -0.00326964  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4222: real time      0.4236
    SETDIJ:  cpu time      0.7700: real time      0.7714
    TRIAL :  cpu time    255.4890: real time    256.4713
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1107: real time      0.1111
    --------------------------------------------
      LOOP:  cpu time    256.7945: real time    257.7800

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2103212E-03  (-0.1563298E-02)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0011482 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45394651
  -Hartree energ DENC   =      -705.07968585
  -exchange      EXHF   =        33.32127796
  -V(xc)+E(xc)   XCENC  =       -83.53634736
  PAW double counting   =    101704.32839435  -101603.37482854
  entropy T*S    EENTRO =        -0.00075538
  eigenvalues    EBANDS =       -34.57946552
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88606969 eV

  energy without entropy =      -13.88531430  energy(sigma->0) =      -13.88581789
  exchange ACFDT corr.  =        -0.00325320  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4221: real time      0.4235
    SETDIJ:  cpu time      0.7667: real time      0.7681
    TRIAL :  cpu time    255.5321: real time    256.5205
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1116: real time      0.1120
    --------------------------------------------
      LOOP:  cpu time    256.8352: real time    257.8268

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5397554E-03  (-0.6880563E-05)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0011475 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45394651
  -Hartree energ DENC   =      -705.08337356
  -exchange      EXHF   =        33.32127880
  -V(xc)+E(xc)   XCENC  =       -83.53633252
  PAW double counting   =    101705.01581347  -101604.06224320
  entropy T*S    EENTRO =        -0.00076095
  eigenvalues    EBANDS =       -34.57632781
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88660944 eV

  energy without entropy =      -13.88584850  energy(sigma->0) =      -13.88635580
  exchange ACFDT corr.  =        -0.00325814  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4225: real time      0.4239
    SETDIJ:  cpu time      0.7698: real time      0.7712
    TRIAL :  cpu time    256.3256: real time    257.3168
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1107: real time      0.1111
    --------------------------------------------
      LOOP:  cpu time    257.6312: real time    258.6256

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6082079E-05  (-0.2361711E-03)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0011467 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45394651
  -Hartree energ DENC   =      -705.06116783
  -exchange      EXHF   =        33.32123048
  -V(xc)+E(xc)   XCENC  =       -83.53634765
  PAW double counting   =    101706.11144354  -101605.15787143
  entropy T*S    EENTRO =        -0.00075763
  eigenvalues    EBANDS =       -34.59847244
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88661553 eV

  energy without entropy =      -13.88585789  energy(sigma->0) =      -13.88636298
  exchange ACFDT corr.  =        -0.00326022  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4221: real time      0.4235
    SETDIJ:  cpu time      0.7691: real time      0.7705
    TRIAL :  cpu time    256.1621: real time    257.1551
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1115: real time      0.1118
    --------------------------------------------
      LOOP:  cpu time    257.4675: real time    258.4636

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3186012E-04  (-0.2206806E-03)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0011458 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45394651
  -Hartree energ DENC   =      -705.05345633
  -exchange      EXHF   =        33.32123020
  -V(xc)+E(xc)   XCENC  =       -83.53635210
  PAW double counting   =    101707.56524215  -101606.61167050
  entropy T*S    EENTRO =        -0.00076148
  eigenvalues    EBANDS =       -34.60615022
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88658367 eV

  energy without entropy =      -13.88582219  energy(sigma->0) =      -13.88632984
  exchange ACFDT corr.  =        -0.00325822  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4215: real time      0.4230
    SETDIJ:  cpu time      0.7709: real time      0.7723
    TRIAL :  cpu time    255.0013: real time    255.9912
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1106: real time      0.1110
    --------------------------------------------
      LOOP:  cpu time    256.3070: real time    257.3002

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7558436E-04  (-0.1540354E-05)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0011450 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45394651
  -Hartree energ DENC   =      -705.05302617
  -exchange      EXHF   =        33.32120655
  -V(xc)+E(xc)   XCENC  =       -83.53635523
  PAW double counting   =    101708.64048515  -101607.68690116
  entropy T*S    EENTRO =        -0.00075864
  eigenvalues    EBANDS =       -34.60663767
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88665925 eV

  energy without entropy =      -13.88590061  energy(sigma->0) =      -13.88640637
  exchange ACFDT corr.  =        -0.00326031  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4218: real time      0.4232
    SETDIJ:  cpu time      0.7712: real time      0.7726
    TRIAL :  cpu time    255.6033: real time    256.5986
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1119: real time      0.1123
    --------------------------------------------
      LOOP:  cpu time    256.9110: real time    257.9095

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1355788E-05  (-0.3238184E-04)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0011443 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45394651
  -Hartree energ DENC   =      -705.06372405
  -exchange      EXHF   =        33.32123088
  -V(xc)+E(xc)   XCENC  =       -83.53634629
  PAW double counting   =    101709.94760280  -101608.99401894
  entropy T*S    EENTRO =        -0.00075596
  eigenvalues    EBANDS =       -34.59597714
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88666061 eV

  energy without entropy =      -13.88590464  energy(sigma->0) =      -13.88640862
  exchange ACFDT corr.  =        -0.00325923  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4218: real time      0.4232
    SETDIJ:  cpu time      0.7710: real time      0.7724
    TRIAL :  cpu time    254.4671: real time    255.4542
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1123: real time      0.1127
    --------------------------------------------
      LOOP:  cpu time    255.7748: real time    256.7651

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4650900E-05  (-0.3107375E-04)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0011437 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45394651
  -Hartree energ DENC   =      -705.06648737
  -exchange      EXHF   =        33.32124234
  -V(xc)+E(xc)   XCENC  =       -83.53634415
  PAW double counting   =    101711.17372861  -101610.22015695
  entropy T*S    EENTRO =        -0.00075959
  eigenvalues    EBANDS =       -34.59321324
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88665596 eV

  energy without entropy =      -13.88589637  energy(sigma->0) =      -13.88640276
  exchange ACFDT corr.  =        -0.00325796  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4228: real time      0.4243
    SETDIJ:  cpu time      0.7695: real time      0.7709
    TRIAL :  cpu time    254.3118: real time    255.2926
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1103: real time      0.1107
    --------------------------------------------
      LOOP:  cpu time    255.6171: real time    256.6011

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1056527E-04  (-0.2483821E-06)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0011432 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45394651
  -Hartree energ DENC   =      -705.05780442
  -exchange      EXHF   =        33.32121040
  -V(xc)+E(xc)   XCENC  =       -83.53635376
  PAW double counting   =    101711.97802363  -101611.02444105
  entropy T*S    EENTRO =        -0.00076003
  eigenvalues    EBANDS =       -34.60187251
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88666652 eV

  energy without entropy =      -13.88590649  energy(sigma->0) =      -13.88641318
  exchange ACFDT corr.  =        -0.00325962  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4226: real time      0.4240
    SETDIJ:  cpu time      0.7676: real time      0.7689
    TRIAL :  cpu time    255.0768: real time    256.0391
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    255.1955: real time    256.1947
    CHARGE:  cpu time      0.1120: real time      0.1124
    --------------------------------------------
      LOOP:  cpu time    511.5771: real time    513.5418

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2273273E-06  (-0.4511170E-05)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0011428 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45394651
  -Hartree energ DENC   =      -705.05619164
  -exchange      EXHF   =        33.32122514
  -V(xc)+E(xc)   XCENC  =       -83.53635482
  PAW double counting   =    101712.79745510  -101611.84387317
  entropy T*S    EENTRO =        -0.00075839
  eigenvalues    EBANDS =       -34.60348080
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88666675 eV

  energy without entropy =      -13.88590836  energy(sigma->0) =      -13.88641395
  exchange ACFDT corr.  =        -0.00325980  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9712


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7987       2 -69.7083       3 -69.7654       4 -69.7011       5 -69.8187
 
 
 
 E-fermi :   3.2694     XC(G=0):  -5.1132     alpha+bet : -8.9779

 Fermi energy:         3.2694372163

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8632      1.00000
      2      -9.9328      1.00000
      3      -8.5643      1.00000
      4      -6.6951      1.00000
      5      -4.2559      1.00000
      6      -1.5053      1.00000
      7       1.7447      1.00000
      8       4.6671     -0.00000
      9       5.3562     -0.00000
     10       7.9086     -0.00000
     11       8.0013     -0.00000
     12      11.8869      0.00000
     13      12.2014      0.00000
     14      16.0824      0.00000
     15      16.1628      0.00000
     16      16.2791      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6154      1.00000
      2      -9.6845      1.00000
      3      -8.3147      1.00000
      4      -6.4437      1.00000
      5      -3.9992      1.00000
      6      -1.2544      1.00000
      7       1.9991      1.00000
      8       4.8850     -0.00000
      9       5.5639     -0.00000
     10       8.1082     -0.00000
     11       8.1971     -0.00000
     12      12.0258      0.00000
     13      12.3032      0.00000
     14      12.8434      0.00000
     15      13.6099      0.00000
     16      14.2024      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6154      1.00000
      2      -9.6845      1.00000
      3      -8.3147      1.00000
      4      -6.4437      1.00000
      5      -3.9992      1.00000
      6      -1.2544      1.00000
      7       1.9991      1.00000
      8       4.8850     -0.00000
      9       5.5639     -0.00000
     10       8.1082     -0.00000
     11       8.1971     -0.00000
     12      12.0258      0.00000
     13      12.3032      0.00000
     14      12.8434      0.00000
     15      13.6102      0.00000
     16      14.2526      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6154      1.00000
      2      -9.6845      1.00000
      3      -8.3147      1.00000
      4      -6.4437      1.00000
      5      -3.9992      1.00000
      6      -1.2544      1.00000
      7       1.9991      1.00000
      8       4.8850     -0.00000
      9       5.5639     -0.00000
     10       8.1082     -0.00000
     11       8.1971     -0.00000
     12      12.0258      0.00000
     13      12.3032      0.00000
     14      12.8434      0.00000
     15      13.6103      0.00000
     16      14.4690      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8721      1.00000
      2      -8.9393      1.00000
      3      -7.5656      1.00000
      4      -5.6899      1.00000
      5      -3.2319      1.00000
      6      -0.5052      1.00000
      7       2.7354      1.00052
      8       5.5100     -0.00000
      9       6.1779     -0.00000
     10       8.3970     -0.00000
     11       8.7439      0.00000
     12       9.2865      0.00000
     13       9.7402      0.00000
     14      10.8157      0.00000
     15      12.2948      0.00000
     16      12.6380      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8721      1.00000
      2      -8.9393      1.00000
      3      -7.5656      1.00000
      4      -5.6899      1.00000
      5      -3.2319      1.00000
      6      -0.5052      1.00000
      7       2.7354      1.00052
      8       5.5100     -0.00000
      9       6.1779     -0.00000
     10       8.3970     -0.00000
     11       8.7439      0.00000
     12       9.2865      0.00000
     13       9.7402      0.00000
     14      10.8157      0.00000
     15      12.4727      0.00000
     16      12.6539      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8721      1.00000
      2      -8.9393      1.00000
      3      -7.5656      1.00000
      4      -5.6899      1.00000
      5      -3.2319      1.00000
      6      -0.5052      1.00000
      7       2.7354      1.00052
      8       5.5100     -0.00000
      9       6.1779     -0.00000
     10       8.3970     -0.00000
     11       8.7439      0.00000
     12       9.2865      0.00000
     13       9.7402      0.00000
     14      10.8157      0.00000
     15      12.2928      0.00000
     16      12.6310      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6322      1.00000
      2      -7.6960      1.00000
      3      -6.3160      1.00000
      4      -4.4350      1.00000
      5      -1.9657      1.00000
      6       0.7179      1.00000
      7       3.7484     -0.00183
      8       5.0373     -0.00000
      9       5.9729     -0.00000
     10       6.7151     -0.00000
     11       7.1843     -0.00000
     12       7.3339     -0.00000
     13       8.8194      0.00000
     14       9.7182      0.00000
     15       9.9621      0.00000
     16      11.3349      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6322      1.00000
      2      -7.6960      1.00000
      3      -6.3160      1.00000
      4      -4.4350      1.00000
      5      -1.9657      1.00000
      6       0.7179      1.00000
      7       3.7484     -0.00183
      8       5.0373     -0.00000
      9       5.9729     -0.00000
     10       6.7151     -0.00000
     11       7.1843     -0.00000
     12       7.3339     -0.00000
     13       8.8194      0.00000
     14       9.7180      0.00000
     15       9.9619      0.00000
     16      10.8685      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6322      1.00000
      2      -7.6960      1.00000
      3      -6.3160      1.00000
      4      -4.4350      1.00000
      5      -1.9657      1.00000
      6       0.7179      1.00000
      7       3.7484     -0.00183
      8       5.0373     -0.00000
      9       5.9729     -0.00000
     10       6.7151     -0.00000
     11       7.1843     -0.00000
     12       7.3339     -0.00000
     13       8.8194      0.00000
     14       9.7180      0.00000
     15       9.9619      0.00000
     16      10.8687      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8929      1.00000
      2      -5.9515      1.00000
      3      -4.5646      1.00000
      4      -2.6891      1.00000
      5      -0.2824      1.00000
      6       1.2200      1.00000
      7       2.1078      1.00000
      8       2.8688      1.00796
      9       3.7838     -0.00084
     10       5.4806     -0.00000
     11       5.7053     -0.00000
     12       7.7209     -0.00000
     13       8.1957     -0.00000
     14       8.6820     -0.00000
     15       9.9705      0.00000
     16      11.0409      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8929      1.00000
      2      -5.9515      1.00000
      3      -4.5646      1.00000
      4      -2.6891      1.00000
      5      -0.2824      1.00000
      6       1.2200      1.00000
      7       2.1078      1.00000
      8       2.8688      1.00796
      9       3.7838     -0.00084
     10       5.4806     -0.00000
     11       5.7053     -0.00000
     12       7.7209     -0.00000
     13       8.1957     -0.00000
     14       8.6821     -0.00000
     15       9.9770      0.00000
     16      10.9751      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8929      1.00000
      2      -5.9515      1.00000
      3      -4.5646      1.00000
      4      -2.6891      1.00000
      5      -0.2824      1.00000
      6       1.2200      1.00000
      7       2.1078      1.00000
      8       2.8688      1.00796
      9       3.7838     -0.00084
     10       5.4806     -0.00000
     11       5.7053     -0.00000
     12       7.7209     -0.00000
     13       8.1957     -0.00000
     14       8.6821     -0.00000
     15       9.9679      0.00000
     16      10.9198      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6503      1.00000
      2      -3.7059      1.00000
      3      -2.3326      1.00000
      4      -1.9170      1.00000
      5      -1.0633      1.00000
      6      -0.5164      1.00000
      7       0.5909      1.00000
      8       2.1859      1.00000
      9       2.5965      1.00001
     10       4.6596     -0.00000
     11       4.8751     -0.00000
     12       7.1637     -0.00000
     13       7.6290     -0.00000
     14       9.7783      0.00000
     15       9.9934      0.00000
     16      10.5027      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6503      1.00000
      2      -3.7059      1.00000
      3      -2.3326      1.00000
      4      -1.9170      1.00000
      5      -1.0633      1.00000
      6      -0.5164      1.00000
      7       0.5909      1.00000
      8       2.1859      1.00000
      9       2.5965      1.00001
     10       4.6596     -0.00000
     11       4.8751     -0.00000
     12       7.1637     -0.00000
     13       7.6290     -0.00000
     14       9.7776      0.00000
     15       9.9942      0.00000
     16      10.5071      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6503      1.00000
      2      -3.7059      1.00000
      3      -2.3326      1.00000
      4      -1.9170      1.00000
      5      -1.0633      1.00000
      6      -0.5164      1.00000
      7       0.5909      1.00000
      8       2.1859      1.00000
      9       2.5965      1.00001
     10       4.6596     -0.00000
     11       4.8751     -0.00000
     12       7.1637     -0.00000
     13       7.6290     -0.00000
     14       9.7777      0.00000
     15       9.9895      0.00000
     16      10.5068      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1199      1.00000
      2      -9.1877      1.00000
      3      -7.8154      1.00000
      4      -5.9411      1.00000
      5      -3.4872      1.00000
      6      -0.7541      1.00000
      7       2.4953      1.00000
      8       5.3103     -0.00000
      9       5.9759     -0.00000
     10       8.4883     -0.00000
     11       8.5516     -0.00000
     12      11.0059      0.00000
     13      11.0412      0.00000
     14      11.5431      0.00000
     15      11.6936      0.00000
     16      12.6142      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1199      1.00000
      2      -9.1877      1.00000
      3      -7.8154      1.00000
      4      -5.9411      1.00000
      5      -3.4872      1.00000
      6      -0.7541      1.00000
      7       2.4953      1.00000
      8       5.3103     -0.00000
      9       5.9759     -0.00000
     10       8.4883     -0.00000
     11       8.5516     -0.00000
     12      11.0056      0.00000
     13      11.0415      0.00000
     14      11.5445      0.00000
     15      11.6982      0.00000
     16      12.5798      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1199      1.00000
      2      -9.1877      1.00000
      3      -7.8154      1.00000
      4      -5.9411      1.00000
      5      -3.4872      1.00000
      6      -0.7541      1.00000
      7       2.4953      1.00000
      8       5.3103     -0.00000
      9       5.9759     -0.00000
     10       8.4883     -0.00000
     11       8.5516     -0.00000
     12      11.0057      0.00000
     13      11.0415      0.00000
     14      11.5451      0.00000
     15      11.7037      0.00000
     16      12.5968      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1283      1.00000
      2      -8.1936      1.00000
      3      -6.8160      1.00000
      4      -4.9368      1.00000
      5      -2.4698      1.00000
      6       0.2361      1.00000
      7       3.4235      0.01783
      8       6.0028     -0.00000
      9       6.7263     -0.00000
     10       7.3077     -0.00000
     11       7.9229     -0.00000
     12       8.9740      0.00000
     13       9.1720      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2669      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1283      1.00000
      2      -8.1936      1.00000
      3      -6.8160      1.00000
      4      -4.9368      1.00000
      5      -2.4698      1.00000
      6       0.2361      1.00000
      7       3.4235      0.01783
      8       6.0028     -0.00000
      9       6.7263     -0.00000
     10       7.3077     -0.00000
     11       7.9229     -0.00000
     12       8.9740      0.00000
     13       9.1720      0.00000
     14       9.5888      0.00000
     15       9.8196      0.00000
     16      10.2671      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1283      1.00000
      2      -8.1936      1.00000
      3      -6.8160      1.00000
      4      -4.9368      1.00000
      5      -2.4698      1.00000
      6       0.2361      1.00000
      7       3.4235      0.01783
      8       6.0028     -0.00000
      9       6.7263     -0.00000
     10       7.3077     -0.00000
     11       7.9229     -0.00000
     12       8.9740      0.00000
     13       9.1720      0.00000
     14       9.5885      0.00000
     15       9.8199      0.00000
     16      10.2703      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1283      1.00000
      2      -8.1936      1.00000
      3      -6.8160      1.00000
      4      -4.9368      1.00000
      5      -2.4698      1.00000
      6       0.2361      1.00000
      7       3.4235      0.01783
      8       6.0028     -0.00000
      9       6.7263     -0.00000
     10       7.3077     -0.00000
     11       7.9229     -0.00000
     12       8.9740      0.00000
     13       9.1720      0.00000
     14       9.5886      0.00000
     15       9.8197      0.00000
     16      10.2665      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1283      1.00000
      2      -8.1936      1.00000
      3      -6.8160      1.00000
      4      -4.9368      1.00000
      5      -2.4698      1.00000
      6       0.2361      1.00000
      7       3.4235      0.01783
      8       6.0028     -0.00000
      9       6.7263     -0.00000
     10       7.3077     -0.00000
     11       7.9229     -0.00000
     12       8.9740      0.00000
     13       9.1720      0.00000
     14       9.5887      0.00000
     15       9.8196      0.00000
     16      10.2727      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1283      1.00000
      2      -8.1936      1.00000
      3      -6.8160      1.00000
      4      -4.9368      1.00000
      5      -2.4698      1.00000
      6       0.2361      1.00000
      7       3.4235      0.01783
      8       6.0028     -0.00000
      9       6.7263     -0.00000
     10       7.3077     -0.00000
     11       7.9229     -0.00000
     12       8.9740      0.00000
     13       9.1720      0.00000
     14       9.5885      0.00000
     15       9.8197      0.00000
     16      10.2669      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6387      1.00000
      2      -6.6998      1.00000
      3      -5.3152      1.00000
      4      -3.4346      1.00000
      5      -0.9740      1.00000
      6       1.6260      1.00000
      7       3.2077      0.74632
      8       4.2288     -0.00000
      9       5.1246     -0.00000
     10       5.6163     -0.00000
     11       7.1762     -0.00000
     12       7.5055     -0.00000
     13       8.0409     -0.00000
     14       8.5127     -0.00000
     15       9.0359      0.00000
     16       9.6380      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6387      1.00000
      2      -6.6998      1.00000
      3      -5.3152      1.00000
      4      -3.4346      1.00000
      5      -0.9740      1.00000
      6       1.6260      1.00000
      7       3.2077      0.74632
      8       4.2288     -0.00000
      9       5.1246     -0.00000
     10       5.6163     -0.00000
     11       7.1762     -0.00000
     12       7.5055     -0.00000
     13       8.0409     -0.00000
     14       8.5127     -0.00000
     15       9.0359      0.00000
     16       9.6372      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6387      1.00000
      2      -6.6998      1.00000
      3      -5.3152      1.00000
      4      -3.4346      1.00000
      5      -0.9740      1.00000
      6       1.6260      1.00000
      7       3.2077      0.74632
      8       4.2288     -0.00000
      9       5.1246     -0.00000
     10       5.6163     -0.00000
     11       7.1762     -0.00000
     12       7.5055     -0.00000
     13       8.0409     -0.00000
     14       8.5127     -0.00000
     15       9.0359      0.00000
     16       9.6373      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6387      1.00000
      2      -6.6998      1.00000
      3      -5.3152      1.00000
      4      -3.4346      1.00000
      5      -0.9740      1.00000
      6       1.6260      1.00000
      7       3.2077      0.74632
      8       4.2288     -0.00000
      9       5.1246     -0.00000
     10       5.6163     -0.00000
     11       7.1762     -0.00000
     12       7.5055     -0.00000
     13       8.0409     -0.00000
     14       8.5127     -0.00000
     15       9.0359      0.00000
     16       9.6373      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6387      1.00000
      2      -6.6998      1.00000
      3      -5.3152      1.00000
      4      -3.4346      1.00000
      5      -0.9740      1.00000
      6       1.6260      1.00000
      7       3.2077      0.74632
      8       4.2288     -0.00000
      9       5.1246     -0.00000
     10       5.6163     -0.00000
     11       7.1762     -0.00000
     12       7.5055     -0.00000
     13       8.0409     -0.00000
     14       8.5127     -0.00000
     15       9.0359      0.00000
     16       9.6395      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6387      1.00000
      2      -6.6998      1.00000
      3      -5.3152      1.00000
      4      -3.4346      1.00000
      5      -0.9740      1.00000
      6       1.6260      1.00000
      7       3.2077      0.74632
      8       4.2288     -0.00000
      9       5.1246     -0.00000
     10       5.6163     -0.00000
     11       7.1762     -0.00000
     12       7.5055     -0.00000
     13       8.0409     -0.00000
     14       8.5127     -0.00000
     15       9.0359      0.00000
     16       9.6529      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6470      1.00000
      2      -4.7033      1.00000
      3      -3.3167      1.00000
      4      -1.4729      1.00000
      5      -0.2240      1.00000
      6       0.4738      1.00000
      7       1.3358      1.00000
      8       2.4219      1.00000
      9       3.7923     -0.00068
     10       4.1119     -0.00000
     11       6.2509     -0.00000
     12       6.7069     -0.00000
     13       7.7276     -0.00000
     14       8.4670     -0.00000
     15       8.9448      0.00000
     16       9.6762      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6470      1.00000
      2      -4.7033      1.00000
      3      -3.3167      1.00000
      4      -1.4729      1.00000
      5      -0.2240      1.00000
      6       0.4738      1.00000
      7       1.3358      1.00000
      8       2.4219      1.00000
      9       3.7923     -0.00068
     10       4.1119     -0.00000
     11       6.2509     -0.00000
     12       6.7069     -0.00000
     13       7.7276     -0.00000
     14       8.4595     -0.00000
     15       9.0769      0.00000
     16       9.7165      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6470      1.00000
      2      -4.7033      1.00000
      3      -3.3167      1.00000
      4      -1.4729      1.00000
      5      -0.2240      1.00000
      6       0.4738      1.00000
      7       1.3358      1.00000
      8       2.4219      1.00000
      9       3.7923     -0.00068
     10       4.1119     -0.00000
     11       6.2509     -0.00000
     12       6.7069     -0.00000
     13       7.7278     -0.00000
     14       8.4588     -0.00000
     15       8.9329      0.00000
     16       9.4180      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6470      1.00000
      2      -4.7033      1.00000
      3      -3.3167      1.00000
      4      -1.4729      1.00000
      5      -0.2240      1.00000
      6       0.4738      1.00000
      7       1.3358      1.00000
      8       2.4219      1.00000
      9       3.7923     -0.00068
     10       4.1119     -0.00000
     11       6.2509     -0.00000
     12       6.7069     -0.00000
     13       7.7277     -0.00000
     14       8.4612     -0.00000
     15       8.9329      0.00000
     16       9.5851      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6470      1.00000
      2      -4.7033      1.00000
      3      -3.3167      1.00000
      4      -1.4729      1.00000
      5      -0.2240      1.00000
      6       0.4738      1.00000
      7       1.3358      1.00000
      8       2.4219      1.00000
      9       3.7923     -0.00068
     10       4.1119     -0.00000
     11       6.2509     -0.00000
     12       6.7069     -0.00000
     13       7.7276     -0.00000
     14       8.4612     -0.00000
     15       8.9486      0.00000
     16       9.4942      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6470      1.00000
      2      -4.7033      1.00000
      3      -3.3167      1.00000
      4      -1.4729      1.00000
      5      -0.2240      1.00000
      6       0.4738      1.00000
      7       1.3358      1.00000
      8       2.4219      1.00000
      9       3.7923     -0.00068
     10       4.1119     -0.00000
     11       6.2509     -0.00000
     12       6.7069     -0.00000
     13       7.7276     -0.00000
     14       8.4588     -0.00000
     15       8.9329      0.00000
     16       9.4046      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1688      1.00000
      2      -3.1392      1.00000
      3      -2.2248      1.00000
      4      -2.2125      1.00000
      5      -1.0750      1.00000
      6      -0.6799      1.00000
      7       0.8420      1.00000
      8       1.6003      1.00000
      9       3.5848     -0.02413
     10       3.7324     -0.00253
     11       5.8345     -0.00000
     12       6.2186     -0.00000
     13       7.3991     -0.00000
     14       8.1802     -0.00000
     15       8.9996      0.00000
     16       9.3092      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1688      1.00000
      2      -3.1392      1.00000
      3      -2.2248      1.00000
      4      -2.2125      1.00000
      5      -1.0750      1.00000
      6      -0.6799      1.00000
      7       0.8420      1.00000
      8       1.6003      1.00000
      9       3.5848     -0.02413
     10       3.7324     -0.00253
     11       5.8345     -0.00000
     12       6.2186     -0.00000
     13       7.3991     -0.00000
     14       8.1802     -0.00000
     15       8.9989      0.00000
     16       9.2892      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1688      1.00000
      2      -3.1392      1.00000
      3      -2.2248      1.00000
      4      -2.2125      1.00000
      5      -1.0750      1.00000
      6      -0.6799      1.00000
      7       0.8420      1.00000
      8       1.6003      1.00000
      9       3.5848     -0.02413
     10       3.7324     -0.00253
     11       5.8345     -0.00000
     12       6.2186     -0.00000
     13       7.3991     -0.00000
     14       8.1802     -0.00000
     15       8.9989      0.00000
     16       9.2940      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8871      1.00000
      2      -6.9491      1.00000
      3      -5.5655      1.00000
      4      -3.6845      1.00000
      5      -1.2173      1.00000
      6       1.4357      1.00000
      7       4.3262     -0.00000
      8       5.4877     -0.00000
      9       5.8766     -0.00000
     10       6.5011     -0.00000
     11       6.7972     -0.00000
     12       7.3098     -0.00000
     13       7.7831     -0.00000
     14       7.8897     -0.00000
     15       8.0288     -0.00000
     16       9.4526      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8871      1.00000
      2      -6.9491      1.00000
      3      -5.5655      1.00000
      4      -3.6845      1.00000
      5      -1.2173      1.00000
      6       1.4357      1.00000
      7       4.3262     -0.00000
      8       5.4877     -0.00000
      9       5.8766     -0.00000
     10       6.5011     -0.00000
     11       6.7972     -0.00000
     12       7.3098     -0.00000
     13       7.7831     -0.00000
     14       7.8897     -0.00000
     15       8.0288     -0.00000
     16       9.5430      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8871      1.00000
      2      -6.9491      1.00000
      3      -5.5655      1.00000
      4      -3.6845      1.00000
      5      -1.2173      1.00000
      6       1.4357      1.00000
      7       4.3262     -0.00000
      8       5.4877     -0.00000
      9       5.8766     -0.00000
     10       6.5011     -0.00000
     11       6.7972     -0.00000
     12       7.3098     -0.00000
     13       7.7831     -0.00000
     14       7.8897     -0.00000
     15       8.0288     -0.00000
     16       9.4581      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1446      1.00000
      2      -5.2029      1.00000
      3      -3.8144      1.00000
      4      -1.9478      1.00000
      5       0.4321      1.00000
      6       1.9463      1.00000
      7       2.7863      1.00168
      8       3.5250     -0.03502
      9       4.4468     -0.00000
     10       4.6346     -0.00000
     11       5.5025     -0.00000
     12       6.0794     -0.00000
     13       6.6402     -0.00000
     14       7.1715     -0.00000
     15       8.4876     -0.00000
     16       8.8674      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1446      1.00000
      2      -5.2029      1.00000
      3      -3.8144      1.00000
      4      -1.9478      1.00000
      5       0.4321      1.00000
      6       1.9463      1.00000
      7       2.7863      1.00168
      8       3.5250     -0.03502
      9       4.4468     -0.00000
     10       4.6346     -0.00000
     11       5.5025     -0.00000
     12       6.0794     -0.00000
     13       6.6402     -0.00000
     14       7.1714     -0.00000
     15       8.4720     -0.00000
     16       8.8447      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1446      1.00000
      2      -5.2029      1.00000
      3      -3.8144      1.00000
      4      -1.9478      1.00000
      5       0.4321      1.00000
      6       1.9463      1.00000
      7       2.7863      1.00168
      8       3.5250     -0.03502
      9       4.4468     -0.00000
     10       4.6346     -0.00000
     11       5.5025     -0.00000
     12       6.0794     -0.00000
     13       6.6402     -0.00000
     14       7.1714     -0.00000
     15       8.4656     -0.00000
     16       8.8260      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1446      1.00000
      2      -5.2029      1.00000
      3      -3.8144      1.00000
      4      -1.9478      1.00000
      5       0.4321      1.00000
      6       1.9463      1.00000
      7       2.7863      1.00168
      8       3.5250     -0.03502
      9       4.4468     -0.00000
     10       4.6346     -0.00000
     11       5.5025     -0.00000
     12       6.0794     -0.00000
     13       6.6402     -0.00000
     14       7.1715     -0.00000
     15       8.4817     -0.00000
     16       8.8415      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1446      1.00000
      2      -5.2029      1.00000
      3      -3.8144      1.00000
      4      -1.9478      1.00000
      5       0.4321      1.00000
      6       1.9463      1.00000
      7       2.7863      1.00168
      8       3.5250     -0.03502
      9       4.4468     -0.00000
     10       4.6346     -0.00000
     11       5.5025     -0.00000
     12       6.0794     -0.00000
     13       6.6402     -0.00000
     14       7.1714     -0.00000
     15       8.4675     -0.00000
     16       8.8690      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1446      1.00000
      2      -5.2029      1.00000
      3      -3.8144      1.00000
      4      -1.9478      1.00000
      5       0.4321      1.00000
      6       1.9463      1.00000
      7       2.7863      1.00168
      8       3.5250     -0.03502
      9       4.4468     -0.00000
     10       4.6346     -0.00000
     11       5.5025     -0.00000
     12       6.0794     -0.00000
     13       6.6402     -0.00000
     14       7.1714     -0.00000
     15       8.6058     -0.00000
     16       9.1266      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8979      1.00000
      2      -2.9582      1.00000
      3      -1.5904      1.00000
      4      -1.1656      1.00000
      5      -0.3309      1.00000
      6       0.2008      1.00000
      7       1.3173      1.00000
      8       2.8103      1.00276
      9       3.1880      0.81435
     10       4.1143     -0.00000
     11       4.8268     -0.00000
     12       5.6172     -0.00000
     13       5.8904     -0.00000
     14       6.7876     -0.00000
     15       7.9246     -0.00000
     16       8.3205     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8979      1.00000
      2      -2.9582      1.00000
      3      -1.5904      1.00000
      4      -1.1656      1.00000
      5      -0.3309      1.00000
      6       0.2008      1.00000
      7       1.3173      1.00000
      8       2.8103      1.00276
      9       3.1880      0.81435
     10       4.1143     -0.00000
     11       4.8268     -0.00000
     12       5.6172     -0.00000
     13       5.8904     -0.00000
     14       6.7876     -0.00000
     15       7.9241     -0.00000
     16       8.3537     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8979      1.00000
      2      -2.9582      1.00000
      3      -1.5904      1.00000
      4      -1.1656      1.00000
      5      -0.3309      1.00000
      6       0.2008      1.00000
      7       1.3173      1.00000
      8       2.8103      1.00276
      9       3.1880      0.81436
     10       4.1143     -0.00000
     11       4.8268     -0.00000
     12       5.6172     -0.00000
     13       5.8904     -0.00000
     14       6.7876     -0.00000
     15       7.9214     -0.00000
     16       8.3850     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8979      1.00000
      2      -2.9582      1.00000
      3      -1.5904      1.00000
      4      -1.1656      1.00000
      5      -0.3309      1.00000
      6       0.2008      1.00000
      7       1.3173      1.00000
      8       2.8103      1.00276
      9       3.1880      0.81435
     10       4.1143     -0.00000
     11       4.8268     -0.00000
     12       5.6172     -0.00000
     13       5.8904     -0.00000
     14       6.7876     -0.00000
     15       7.9231     -0.00000
     16       8.3396     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8979      1.00000
      2      -2.9582      1.00000
      3      -1.5904      1.00000
      4      -1.1656      1.00000
      5      -0.3309      1.00000
      6       0.2008      1.00000
      7       1.3173      1.00000
      8       2.8103      1.00276
      9       3.1880      0.81436
     10       4.1143     -0.00000
     11       4.8268     -0.00000
     12       5.6172     -0.00000
     13       5.8904     -0.00000
     14       6.7876     -0.00000
     15       7.9323     -0.00000
     16       8.2905     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8979      1.00000
      2      -2.9582      1.00000
      3      -1.5904      1.00000
      4      -1.1656      1.00000
      5      -0.3309      1.00000
      6       0.2008      1.00000
      7       1.3173      1.00000
      8       2.8103      1.00276
      9       3.1880      0.81435
     10       4.1143     -0.00000
     11       4.8268     -0.00000
     12       5.6172     -0.00000
     13       5.8904     -0.00000
     14       6.7876     -0.00000
     15       7.9235     -0.00000
     16       8.4080     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1459      1.00000
      2      -3.2062      1.00000
      3      -1.8265      1.00000
      4      -0.0415      1.00000
      5       1.2467      1.00000
      6       1.2577      1.00000
      7       1.7579      1.00000
      8       2.1835      1.00000
      9       2.9221      1.01703
     10       3.4454     -0.00733
     11       4.2073     -0.00000
     12       5.3049     -0.00000
     13       5.3722     -0.00000
     14       6.0358     -0.00000
     15       7.8664     -0.00000
     16       8.0854     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1459      1.00000
      2      -3.2062      1.00000
      3      -1.8265      1.00000
      4      -0.0415      1.00000
      5       1.2467      1.00000
      6       1.2577      1.00000
      7       1.7579      1.00000
      8       2.1835      1.00000
      9       2.9221      1.01703
     10       3.4454     -0.00734
     11       4.2073     -0.00000
     12       5.3049     -0.00000
     13       5.3722     -0.00000
     14       6.0358     -0.00000
     15       7.8726     -0.00000
     16       7.9148     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1459      1.00000
      2      -3.2062      1.00000
      3      -1.8265      1.00000
      4      -0.0415      1.00000
      5       1.2467      1.00000
      6       1.2577      1.00000
      7       1.7579      1.00000
      8       2.1835      1.00000
      9       2.9221      1.01703
     10       3.4454     -0.00734
     11       4.2073     -0.00000
     12       5.3049     -0.00000
     13       5.3722     -0.00000
     14       6.0358     -0.00000
     15       7.8805     -0.00000
     16       7.9160     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6686      1.00000
      2      -1.6363      1.00000
      3      -0.7514      1.00000
      4      -0.7235      1.00000
      5       0.3750      1.00000
      6       0.7459      1.00000
      7       1.0466      1.00000
      8       1.7848      1.00000
      9       2.3355      1.00000
     10       2.6004      1.00001
     11       3.9189     -0.00002
     12       5.2048     -0.00000
     13       5.4249     -0.00000
     14       5.6164     -0.00000
     15       7.3051     -0.00000
     16       7.6326     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6686      1.00000
      2      -1.6363      1.00000
      3      -0.7514      1.00000
      4      -0.7235      1.00000
      5       0.3750      1.00000
      6       0.7459      1.00000
      7       1.0466      1.00000
      8       1.7848      1.00000
      9       2.3355      1.00000
     10       2.6004      1.00001
     11       3.9189     -0.00002
     12       5.2048     -0.00000
     13       5.4249     -0.00000
     14       5.6164     -0.00000
     15       7.3083     -0.00000
     16       7.6865     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6686      1.00000
      2      -1.6363      1.00000
      3      -0.7514      1.00000
      4      -0.7235      1.00000
      5       0.3750      1.00000
      6       0.7459      1.00000
      7       1.0466      1.00000
      8       1.7848      1.00000
      9       2.3355      1.00000
     10       2.6004      1.00001
     11       3.9189     -0.00002
     12       5.2048     -0.00000
     13       5.4249     -0.00000
     14       5.6164     -0.00000
     15       7.3049     -0.00000
     16       7.6562     -0.00000
 Fermi energy:         3.2694372163

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8632      1.00000
      2      -9.9328      1.00000
      3      -8.5643      1.00000
      4      -6.6951      1.00000
      5      -4.2559      1.00000
      6      -1.5053      1.00000
      7       1.7447      1.00000
      8       4.6671     -0.00000
      9       5.3562     -0.00000
     10       7.9086     -0.00000
     11       8.0013     -0.00000
     12      11.8869      0.00000
     13      12.2014      0.00000
     14      16.0870      0.00000
     15      16.1402      0.00000
     16      16.3700      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6154      1.00000
      2      -9.6845      1.00000
      3      -8.3147      1.00000
      4      -6.4437      1.00000
      5      -3.9992      1.00000
      6      -1.2544      1.00000
      7       1.9991      1.00000
      8       4.8850     -0.00000
      9       5.5639     -0.00000
     10       8.1082     -0.00000
     11       8.1971     -0.00000
     12      12.0258      0.00000
     13      12.3032      0.00000
     14      12.8434      0.00000
     15      13.6101      0.00000
     16      14.3496      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6154      1.00000
      2      -9.6845      1.00000
      3      -8.3147      1.00000
      4      -6.4437      1.00000
      5      -3.9992      1.00000
      6      -1.2544      1.00000
      7       1.9991      1.00000
      8       4.8850     -0.00000
      9       5.5639     -0.00000
     10       8.1082     -0.00000
     11       8.1971     -0.00000
     12      12.0258      0.00000
     13      12.3032      0.00000
     14      12.8434      0.00000
     15      13.6098      0.00000
     16      14.2403      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6154      1.00000
      2      -9.6845      1.00000
      3      -8.3147      1.00000
      4      -6.4437      1.00000
      5      -3.9992      1.00000
      6      -1.2544      1.00000
      7       1.9991      1.00000
      8       4.8850     -0.00000
      9       5.5639     -0.00000
     10       8.1082     -0.00000
     11       8.1971     -0.00000
     12      12.0258      0.00000
     13      12.3032      0.00000
     14      12.8434      0.00000
     15      13.6098      0.00000
     16      14.2722      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8721      1.00000
      2      -8.9393      1.00000
      3      -7.5656      1.00000
      4      -5.6899      1.00000
      5      -3.2319      1.00000
      6      -0.5052      1.00000
      7       2.7354      1.00052
      8       5.5100     -0.00000
      9       6.1779     -0.00000
     10       8.3970     -0.00000
     11       8.7439      0.00000
     12       9.2865      0.00000
     13       9.7402      0.00000
     14      10.8157      0.00000
     15      12.2943      0.00000
     16      12.6771      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8721      1.00000
      2      -8.9393      1.00000
      3      -7.5656      1.00000
      4      -5.6899      1.00000
      5      -3.2319      1.00000
      6      -0.5052      1.00000
      7       2.7354      1.00052
      8       5.5100     -0.00000
      9       6.1779     -0.00000
     10       8.3970     -0.00000
     11       8.7439      0.00000
     12       9.2865      0.00000
     13       9.7402      0.00000
     14      10.8157      0.00000
     15      12.2908      0.00000
     16      12.6307      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8721      1.00000
      2      -8.9393      1.00000
      3      -7.5656      1.00000
      4      -5.6899      1.00000
      5      -3.2319      1.00000
      6      -0.5052      1.00000
      7       2.7354      1.00052
      8       5.5100     -0.00000
      9       6.1779     -0.00000
     10       8.3970     -0.00000
     11       8.7439      0.00000
     12       9.2865      0.00000
     13       9.7402      0.00000
     14      10.8157      0.00000
     15      12.2916      0.00000
     16      12.6298      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6322      1.00000
      2      -7.6960      1.00000
      3      -6.3160      1.00000
      4      -4.4350      1.00000
      5      -1.9657      1.00000
      6       0.7179      1.00000
      7       3.7484     -0.00183
      8       5.0373     -0.00000
      9       5.9729     -0.00000
     10       6.7151     -0.00000
     11       7.1843     -0.00000
     12       7.3339     -0.00000
     13       8.8194      0.00000
     14       9.7180      0.00000
     15       9.9619      0.00000
     16      10.8694      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6322      1.00000
      2      -7.6960      1.00000
      3      -6.3160      1.00000
      4      -4.4350      1.00000
      5      -1.9657      1.00000
      6       0.7179      1.00000
      7       3.7484     -0.00183
      8       5.0373     -0.00000
      9       5.9729     -0.00000
     10       6.7151     -0.00000
     11       7.1843     -0.00000
     12       7.3339     -0.00000
     13       8.8194      0.00000
     14       9.7180      0.00000
     15       9.9619      0.00000
     16      10.8685      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6322      1.00000
      2      -7.6960      1.00000
      3      -6.3160      1.00000
      4      -4.4350      1.00000
      5      -1.9657      1.00000
      6       0.7179      1.00000
      7       3.7484     -0.00183
      8       5.0373     -0.00000
      9       5.9729     -0.00000
     10       6.7151     -0.00000
     11       7.1843     -0.00000
     12       7.3339     -0.00000
     13       8.8194      0.00000
     14       9.7180      0.00000
     15       9.9619      0.00000
     16      10.8686      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8929      1.00000
      2      -5.9515      1.00000
      3      -4.5646      1.00000
      4      -2.6891      1.00000
      5      -0.2824      1.00000
      6       1.2200      1.00000
      7       2.1078      1.00000
      8       2.8688      1.00796
      9       3.7838     -0.00084
     10       5.4806     -0.00000
     11       5.7053     -0.00000
     12       7.7209     -0.00000
     13       8.1957     -0.00000
     14       8.6821     -0.00000
     15       9.9679      0.00000
     16      10.9183      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8929      1.00000
      2      -5.9515      1.00000
      3      -4.5646      1.00000
      4      -2.6891      1.00000
      5      -0.2824      1.00000
      6       1.2200      1.00000
      7       2.1078      1.00000
      8       2.8688      1.00796
      9       3.7838     -0.00084
     10       5.4806     -0.00000
     11       5.7053     -0.00000
     12       7.7209     -0.00000
     13       8.1957     -0.00000
     14       8.6821     -0.00000
     15       9.9680      0.00000
     16      10.9351      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8929      1.00000
      2      -5.9515      1.00000
      3      -4.5646      1.00000
      4      -2.6891      1.00000
      5      -0.2824      1.00000
      6       1.2200      1.00000
      7       2.1078      1.00000
      8       2.8688      1.00796
      9       3.7838     -0.00084
     10       5.4806     -0.00000
     11       5.7053     -0.00000
     12       7.7209     -0.00000
     13       8.1957     -0.00000
     14       8.6821     -0.00000
     15       9.9680      0.00000
     16      10.9479      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6503      1.00000
      2      -3.7059      1.00000
      3      -2.3326      1.00000
      4      -1.9170      1.00000
      5      -1.0633      1.00000
      6      -0.5164      1.00000
      7       0.5909      1.00000
      8       2.1859      1.00000
      9       2.5965      1.00001
     10       4.6596     -0.00000
     11       4.8751     -0.00000
     12       7.1637     -0.00000
     13       7.6290     -0.00000
     14       9.7776      0.00000
     15       9.9958      0.00000
     16      10.5037      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6503      1.00000
      2      -3.7059      1.00000
      3      -2.3326      1.00000
      4      -1.9170      1.00000
      5      -1.0633      1.00000
      6      -0.5164      1.00000
      7       0.5909      1.00000
      8       2.1859      1.00000
      9       2.5965      1.00001
     10       4.6596     -0.00000
     11       4.8751     -0.00000
     12       7.1637     -0.00000
     13       7.6290     -0.00000
     14       9.7860      0.00000
     15      10.0059      0.00000
     16      10.4691      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6503      1.00000
      2      -3.7059      1.00000
      3      -2.3326      1.00000
      4      -1.9170      1.00000
      5      -1.0633      1.00000
      6      -0.5164      1.00000
      7       0.5909      1.00000
      8       2.1859      1.00000
      9       2.5965      1.00001
     10       4.6596     -0.00000
     11       4.8751     -0.00000
     12       7.1637     -0.00000
     13       7.6290     -0.00000
     14       9.7780      0.00000
     15       9.9908      0.00000
     16      10.5043      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1199      1.00000
      2      -9.1877      1.00000
      3      -7.8154      1.00000
      4      -5.9411      1.00000
      5      -3.4872      1.00000
      6      -0.7541      1.00000
      7       2.4953      1.00000
      8       5.3103     -0.00000
      9       5.9760     -0.00000
     10       8.4883     -0.00000
     11       8.5516     -0.00000
     12      11.0058      0.00000
     13      11.0417      0.00000
     14      11.5454      0.00000
     15      11.6992      0.00000
     16      12.5758      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1199      1.00000
      2      -9.1877      1.00000
      3      -7.8154      1.00000
      4      -5.9411      1.00000
      5      -3.4872      1.00000
      6      -0.7541      1.00000
      7       2.4953      1.00000
      8       5.3103     -0.00000
      9       5.9760     -0.00000
     10       8.4883     -0.00000
     11       8.5516     -0.00000
     12      11.0056      0.00000
     13      11.0414      0.00000
     14      11.5450      0.00000
     15      11.6932      0.00000
     16      12.5802      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1199      1.00000
      2      -9.1877      1.00000
      3      -7.8154      1.00000
      4      -5.9411      1.00000
      5      -3.4872      1.00000
      6      -0.7541      1.00000
      7       2.4953      1.00000
      8       5.3103     -0.00000
      9       5.9760     -0.00000
     10       8.4883     -0.00000
     11       8.5516     -0.00000
     12      11.0057      0.00000
     13      11.0414      0.00000
     14      11.5443      0.00000
     15      11.6974      0.00000
     16      12.5587      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1283      1.00000
      2      -8.1936      1.00000
      3      -6.8160      1.00000
      4      -4.9368      1.00000
      5      -2.4698      1.00000
      6       0.2361      1.00000
      7       3.4235      0.01783
      8       6.0028     -0.00000
      9       6.7263     -0.00000
     10       7.3077     -0.00000
     11       7.9229     -0.00000
     12       8.9740      0.00000
     13       9.1720      0.00000
     14       9.5886      0.00000
     15       9.8196      0.00000
     16      10.2945      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1283      1.00000
      2      -8.1936      1.00000
      3      -6.8160      1.00000
      4      -4.9368      1.00000
      5      -2.4698      1.00000
      6       0.2361      1.00000
      7       3.4235      0.01783
      8       6.0028     -0.00000
      9       6.7263     -0.00000
     10       7.3077     -0.00000
     11       7.9229     -0.00000
     12       8.9740      0.00000
     13       9.1722      0.00000
     14       9.5886      0.00000
     15       9.8202      0.00000
     16      10.3029      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1283      1.00000
      2      -8.1936      1.00000
      3      -6.8160      1.00000
      4      -4.9368      1.00000
      5      -2.4698      1.00000
      6       0.2361      1.00000
      7       3.4235      0.01783
      8       6.0028     -0.00000
      9       6.7263     -0.00000
     10       7.3077     -0.00000
     11       7.9229     -0.00000
     12       8.9740      0.00000
     13       9.1720      0.00000
     14       9.5886      0.00000
     15       9.8196      0.00000
     16      10.2705      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1283      1.00000
      2      -8.1936      1.00000
      3      -6.8160      1.00000
      4      -4.9368      1.00000
      5      -2.4698      1.00000
      6       0.2361      1.00000
      7       3.4235      0.01783
      8       6.0028     -0.00000
      9       6.7263     -0.00000
     10       7.3077     -0.00000
     11       7.9229     -0.00000
     12       8.9740      0.00000
     13       9.1720      0.00000
     14       9.5885      0.00000
     15       9.8197      0.00000
     16      10.2678      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1283      1.00000
      2      -8.1936      1.00000
      3      -6.8160      1.00000
      4      -4.9368      1.00000
      5      -2.4698      1.00000
      6       0.2361      1.00000
      7       3.4235      0.01783
      8       6.0028     -0.00000
      9       6.7263     -0.00000
     10       7.3077     -0.00000
     11       7.9229     -0.00000
     12       8.9740      0.00000
     13       9.1720      0.00000
     14       9.5885      0.00000
     15       9.8197      0.00000
     16      10.2660      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1283      1.00000
      2      -8.1936      1.00000
      3      -6.8160      1.00000
      4      -4.9368      1.00000
      5      -2.4698      1.00000
      6       0.2361      1.00000
      7       3.4235      0.01783
      8       6.0028     -0.00000
      9       6.7263     -0.00000
     10       7.3077     -0.00000
     11       7.9229     -0.00000
     12       8.9740      0.00000
     13       9.1720      0.00000
     14       9.5885      0.00000
     15       9.8196      0.00000
     16      10.2671      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6387      1.00000
      2      -6.6998      1.00000
      3      -5.3152      1.00000
      4      -3.4346      1.00000
      5      -0.9740      1.00000
      6       1.6260      1.00000
      7       3.2077      0.74632
      8       4.2288     -0.00000
      9       5.1246     -0.00000
     10       5.6163     -0.00000
     11       7.1762     -0.00000
     12       7.5055     -0.00000
     13       8.0409     -0.00000
     14       8.5127     -0.00000
     15       9.0359      0.00000
     16       9.6375      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6387      1.00000
      2      -6.6998      1.00000
      3      -5.3152      1.00000
      4      -3.4346      1.00000
      5      -0.9740      1.00000
      6       1.6260      1.00000
      7       3.2077      0.74632
      8       4.2288     -0.00000
      9       5.1246     -0.00000
     10       5.6163     -0.00000
     11       7.1762     -0.00000
     12       7.5055     -0.00000
     13       8.0409     -0.00000
     14       8.5127     -0.00000
     15       9.0359      0.00000
     16       9.6476      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6387      1.00000
      2      -6.6998      1.00000
      3      -5.3152      1.00000
      4      -3.4346      1.00000
      5      -0.9740      1.00000
      6       1.6260      1.00000
      7       3.2077      0.74632
      8       4.2288     -0.00000
      9       5.1246     -0.00000
     10       5.6163     -0.00000
     11       7.1762     -0.00000
     12       7.5055     -0.00000
     13       8.0409     -0.00000
     14       8.5127     -0.00000
     15       9.0359      0.00000
     16       9.6373      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6387      1.00000
      2      -6.6998      1.00000
      3      -5.3152      1.00000
      4      -3.4346      1.00000
      5      -0.9740      1.00000
      6       1.6260      1.00000
      7       3.2077      0.74632
      8       4.2288     -0.00000
      9       5.1246     -0.00000
     10       5.6163     -0.00000
     11       7.1762     -0.00000
     12       7.5055     -0.00000
     13       8.0409     -0.00000
     14       8.5127     -0.00000
     15       9.0360      0.00000
     16       9.6398      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6387      1.00000
      2      -6.6998      1.00000
      3      -5.3152      1.00000
      4      -3.4346      1.00000
      5      -0.9740      1.00000
      6       1.6260      1.00000
      7       3.2077      0.74632
      8       4.2288     -0.00000
      9       5.1246     -0.00000
     10       5.6163     -0.00000
     11       7.1762     -0.00000
     12       7.5055     -0.00000
     13       8.0409     -0.00000
     14       8.5127     -0.00000
     15       9.0359      0.00000
     16       9.6376      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6387      1.00000
      2      -6.6998      1.00000
      3      -5.3152      1.00000
      4      -3.4346      1.00000
      5      -0.9740      1.00000
      6       1.6260      1.00000
      7       3.2077      0.74632
      8       4.2288     -0.00000
      9       5.1246     -0.00000
     10       5.6163     -0.00000
     11       7.1762     -0.00000
     12       7.5055     -0.00000
     13       8.0409     -0.00000
     14       8.5128     -0.00000
     15       9.0359      0.00000
     16       9.6393      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6470      1.00000
      2      -4.7033      1.00000
      3      -3.3167      1.00000
      4      -1.4729      1.00000
      5      -0.2240      1.00000
      6       0.4738      1.00000
      7       1.3358      1.00000
      8       2.4219      1.00000
      9       3.7923     -0.00068
     10       4.1119     -0.00000
     11       6.2509     -0.00000
     12       6.7069     -0.00000
     13       7.7276     -0.00000
     14       8.4618     -0.00000
     15       8.9347      0.00000
     16       9.4878      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6470      1.00000
      2      -4.7033      1.00000
      3      -3.3167      1.00000
      4      -1.4729      1.00000
      5      -0.2240      1.00000
      6       0.4738      1.00000
      7       1.3358      1.00000
      8       2.4219      1.00000
      9       3.7923     -0.00068
     10       4.1119     -0.00000
     11       6.2509     -0.00000
     12       6.7069     -0.00000
     13       7.7277     -0.00000
     14       8.4602     -0.00000
     15       8.9426      0.00000
     16       9.6883      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6470      1.00000
      2      -4.7033      1.00000
      3      -3.3167      1.00000
      4      -1.4729      1.00000
      5      -0.2240      1.00000
      6       0.4738      1.00000
      7       1.3358      1.00000
      8       2.4219      1.00000
      9       3.7923     -0.00068
     10       4.1119     -0.00000
     11       6.2509     -0.00000
     12       6.7069     -0.00000
     13       7.7276     -0.00000
     14       8.4588     -0.00000
     15       8.9330      0.00000
     16       9.4086      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6470      1.00000
      2      -4.7033      1.00000
      3      -3.3167      1.00000
      4      -1.4729      1.00000
      5      -0.2240      1.00000
      6       0.4738      1.00000
      7       1.3358      1.00000
      8       2.4219      1.00000
      9       3.7923     -0.00068
     10       4.1119     -0.00000
     11       6.2509     -0.00000
     12       6.7069     -0.00000
     13       7.7276     -0.00000
     14       8.4588     -0.00000
     15       8.9337      0.00000
     16       9.4021      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6470      1.00000
      2      -4.7033      1.00000
      3      -3.3167      1.00000
      4      -1.4729      1.00000
      5      -0.2240      1.00000
      6       0.4738      1.00000
      7       1.3358      1.00000
      8       2.4219      1.00000
      9       3.7923     -0.00068
     10       4.1119     -0.00000
     11       6.2509     -0.00000
     12       6.7069     -0.00000
     13       7.7278     -0.00000
     14       8.4588     -0.00000
     15       8.9338      0.00000
     16       9.4941      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6470      1.00000
      2      -4.7033      1.00000
      3      -3.3167      1.00000
      4      -1.4729      1.00000
      5      -0.2240      1.00000
      6       0.4738      1.00000
      7       1.3358      1.00000
      8       2.4219      1.00000
      9       3.7923     -0.00068
     10       4.1119     -0.00000
     11       6.2509     -0.00000
     12       6.7069     -0.00000
     13       7.7276     -0.00000
     14       8.4590     -0.00000
     15       8.9340      0.00000
     16       9.6722      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1688      1.00000
      2      -3.1392      1.00000
      3      -2.2248      1.00000
      4      -2.2125      1.00000
      5      -1.0750      1.00000
      6      -0.6799      1.00000
      7       0.8420      1.00000
      8       1.6003      1.00000
      9       3.5848     -0.02413
     10       3.7324     -0.00253
     11       5.8345     -0.00000
     12       6.2186     -0.00000
     13       7.3991     -0.00000
     14       8.1802     -0.00000
     15       8.9995      0.00000
     16       9.2915      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1688      1.00000
      2      -3.1392      1.00000
      3      -2.2248      1.00000
      4      -2.2125      1.00000
      5      -1.0750      1.00000
      6      -0.6799      1.00000
      7       0.8420      1.00000
      8       1.6003      1.00000
      9       3.5848     -0.02413
     10       3.7324     -0.00253
     11       5.8345     -0.00000
     12       6.2186     -0.00000
     13       7.3991     -0.00000
     14       8.1802     -0.00000
     15       8.9988      0.00000
     16       9.2900      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1688      1.00000
      2      -3.1392      1.00000
      3      -2.2248      1.00000
      4      -2.2125      1.00000
      5      -1.0750      1.00000
      6      -0.6799      1.00000
      7       0.8420      1.00000
      8       1.6003      1.00000
      9       3.5848     -0.02413
     10       3.7324     -0.00253
     11       5.8345     -0.00000
     12       6.2186     -0.00000
     13       7.3991     -0.00000
     14       8.1802     -0.00000
     15       8.9988      0.00000
     16       9.2886      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8871      1.00000
      2      -6.9491      1.00000
      3      -5.5655      1.00000
      4      -3.6845      1.00000
      5      -1.2173      1.00000
      6       1.4357      1.00000
      7       4.3262     -0.00000
      8       5.4877     -0.00000
      9       5.8766     -0.00000
     10       6.5011     -0.00000
     11       6.7972     -0.00000
     12       7.3098     -0.00000
     13       7.7831     -0.00000
     14       7.8897     -0.00000
     15       8.0288     -0.00000
     16       9.7159      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8871      1.00000
      2      -6.9491      1.00000
      3      -5.5655      1.00000
      4      -3.6845      1.00000
      5      -1.2173      1.00000
      6       1.4357      1.00000
      7       4.3262     -0.00000
      8       5.4877     -0.00000
      9       5.8766     -0.00000
     10       6.5011     -0.00000
     11       6.7972     -0.00000
     12       7.3098     -0.00000
     13       7.7831     -0.00000
     14       7.8897     -0.00000
     15       8.0287     -0.00000
     16       9.6958      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8871      1.00000
      2      -6.9491      1.00000
      3      -5.5655      1.00000
      4      -3.6845      1.00000
      5      -1.2173      1.00000
      6       1.4357      1.00000
      7       4.3262     -0.00000
      8       5.4877     -0.00000
      9       5.8766     -0.00000
     10       6.5011     -0.00000
     11       6.7972     -0.00000
     12       7.3098     -0.00000
     13       7.7831     -0.00000
     14       7.8897     -0.00000
     15       8.0288     -0.00000
     16       9.4799      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1446      1.00000
      2      -5.2029      1.00000
      3      -3.8144      1.00000
      4      -1.9478      1.00000
      5       0.4321      1.00000
      6       1.9463      1.00000
      7       2.7863      1.00168
      8       3.5250     -0.03502
      9       4.4468     -0.00000
     10       4.6346     -0.00000
     11       5.5025     -0.00000
     12       6.0794     -0.00000
     13       6.6402     -0.00000
     14       7.1714     -0.00000
     15       8.4652     -0.00000
     16       8.8361      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1446      1.00000
      2      -5.2029      1.00000
      3      -3.8144      1.00000
      4      -1.9478      1.00000
      5       0.4321      1.00000
      6       1.9463      1.00000
      7       2.7863      1.00168
      8       3.5250     -0.03502
      9       4.4468     -0.00000
     10       4.6346     -0.00000
     11       5.5025     -0.00000
     12       6.0794     -0.00000
     13       6.6402     -0.00000
     14       7.1714     -0.00000
     15       8.5443     -0.00000
     16       9.1097      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1446      1.00000
      2      -5.2029      1.00000
      3      -3.8144      1.00000
      4      -1.9478      1.00000
      5       0.4321      1.00000
      6       1.9463      1.00000
      7       2.7863      1.00168
      8       3.5250     -0.03502
      9       4.4468     -0.00000
     10       4.6346     -0.00000
     11       5.5025     -0.00000
     12       6.0794     -0.00000
     13       6.6402     -0.00000
     14       7.1714     -0.00000
     15       8.4877     -0.00000
     16       8.9018      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1446      1.00000
      2      -5.2029      1.00000
      3      -3.8144      1.00000
      4      -1.9478      1.00000
      5       0.4321      1.00000
      6       1.9463      1.00000
      7       2.7863      1.00168
      8       3.5250     -0.03502
      9       4.4468     -0.00000
     10       4.6346     -0.00000
     11       5.5025     -0.00000
     12       6.0794     -0.00000
     13       6.6402     -0.00000
     14       7.1714     -0.00000
     15       8.4647     -0.00000
     16       8.8319      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1446      1.00000
      2      -5.2029      1.00000
      3      -3.8144      1.00000
      4      -1.9478      1.00000
      5       0.4321      1.00000
      6       1.9463      1.00000
      7       2.7863      1.00168
      8       3.5250     -0.03502
      9       4.4468     -0.00000
     10       4.6346     -0.00000
     11       5.5025     -0.00000
     12       6.0794     -0.00000
     13       6.6402     -0.00000
     14       7.1714     -0.00000
     15       8.4710     -0.00000
     16       8.9939      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1446      1.00000
      2      -5.2029      1.00000
      3      -3.8144      1.00000
      4      -1.9478      1.00000
      5       0.4321      1.00000
      6       1.9463      1.00000
      7       2.7863      1.00168
      8       3.5250     -0.03502
      9       4.4468     -0.00000
     10       4.6346     -0.00000
     11       5.5025     -0.00000
     12       6.0794     -0.00000
     13       6.6402     -0.00000
     14       7.1714     -0.00000
     15       8.7192      0.00000
     16       9.0888      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8979      1.00000
      2      -2.9582      1.00000
      3      -1.5904      1.00000
      4      -1.1656      1.00000
      5      -0.3309      1.00000
      6       0.2008      1.00000
      7       1.3173      1.00000
      8       2.8103      1.00276
      9       3.1880      0.81436
     10       4.1143     -0.00000
     11       4.8268     -0.00000
     12       5.6172     -0.00000
     13       5.8904     -0.00000
     14       6.7876     -0.00000
     15       7.9219     -0.00000
     16       8.2942     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8979      1.00000
      2      -2.9582      1.00000
      3      -1.5904      1.00000
      4      -1.1656      1.00000
      5      -0.3309      1.00000
      6       0.2008      1.00000
      7       1.3173      1.00000
      8       2.8103      1.00276
      9       3.1880      0.81436
     10       4.1143     -0.00000
     11       4.8268     -0.00000
     12       5.6172     -0.00000
     13       5.8904     -0.00000
     14       6.7876     -0.00000
     15       7.9213     -0.00000
     16       8.3714     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8979      1.00000
      2      -2.9582      1.00000
      3      -1.5904      1.00000
      4      -1.1656      1.00000
      5      -0.3309      1.00000
      6       0.2008      1.00000
      7       1.3173      1.00000
      8       2.8103      1.00276
      9       3.1880      0.81435
     10       4.1143     -0.00000
     11       4.8268     -0.00000
     12       5.6172     -0.00000
     13       5.8904     -0.00000
     14       6.7876     -0.00000
     15       7.9208     -0.00000
     16       8.3171     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8979      1.00000
      2      -2.9582      1.00000
      3      -1.5904      1.00000
      4      -1.1656      1.00000
      5      -0.3309      1.00000
      6       0.2008      1.00000
      7       1.3173      1.00000
      8       2.8103      1.00276
      9       3.1880      0.81436
     10       4.1143     -0.00000
     11       4.8268     -0.00000
     12       5.6172     -0.00000
     13       5.8904     -0.00000
     14       6.7876     -0.00000
     15       7.9219     -0.00000
     16       8.4124     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8979      1.00000
      2      -2.9582      1.00000
      3      -1.5904      1.00000
      4      -1.1656      1.00000
      5      -0.3309      1.00000
      6       0.2008      1.00000
      7       1.3173      1.00000
      8       2.8103      1.00276
      9       3.1880      0.81435
     10       4.1143     -0.00000
     11       4.8268     -0.00000
     12       5.6172     -0.00000
     13       5.8904     -0.00000
     14       6.7876     -0.00000
     15       7.9217     -0.00000
     16       8.3529     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8979      1.00000
      2      -2.9582      1.00000
      3      -1.5904      1.00000
      4      -1.1656      1.00000
      5      -0.3309      1.00000
      6       0.2008      1.00000
      7       1.3173      1.00000
      8       2.8103      1.00276
      9       3.1880      0.81436
     10       4.1143     -0.00000
     11       4.8268     -0.00000
     12       5.6172     -0.00000
     13       5.8904     -0.00000
     14       6.7876     -0.00000
     15       7.9303     -0.00000
     16       8.3814     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1459      1.00000
      2      -3.2062      1.00000
      3      -1.8265      1.00000
      4      -0.0416      1.00000
      5       1.2467      1.00000
      6       1.2577      1.00000
      7       1.7579      1.00000
      8       2.1835      1.00000
      9       2.9221      1.01703
     10       3.4454     -0.00734
     11       4.2073     -0.00000
     12       5.3049     -0.00000
     13       5.3722     -0.00000
     14       6.0358     -0.00000
     15       7.8716     -0.00000
     16       7.9417     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1459      1.00000
      2      -3.2062      1.00000
      3      -1.8265      1.00000
      4      -0.0416      1.00000
      5       1.2467      1.00000
      6       1.2577      1.00000
      7       1.7579      1.00000
      8       2.1835      1.00000
      9       2.9221      1.01703
     10       3.4454     -0.00734
     11       4.2073     -0.00000
     12       5.3049     -0.00000
     13       5.3722     -0.00000
     14       6.0358     -0.00000
     15       7.8542     -0.00000
     16       7.9178     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1459      1.00000
      2      -3.2062      1.00000
      3      -1.8265      1.00000
      4      -0.0416      1.00000
      5       1.2467      1.00000
      6       1.2577      1.00000
      7       1.7579      1.00000
      8       2.1835      1.00000
      9       2.9221      1.01703
     10       3.4454     -0.00734
     11       4.2073     -0.00000
     12       5.3049     -0.00000
     13       5.3722     -0.00000
     14       6.0358     -0.00000
     15       7.8724     -0.00000
     16       7.9231     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6686      1.00000
      2      -1.6363      1.00000
      3      -0.7514      1.00000
      4      -0.7235      1.00000
      5       0.3750      1.00000
      6       0.7459      1.00000
      7       1.0466      1.00000
      8       1.7848      1.00000
      9       2.3355      1.00000
     10       2.6004      1.00001
     11       3.9189     -0.00002
     12       5.2048     -0.00000
     13       5.4249     -0.00000
     14       5.6164     -0.00000
     15       7.3065     -0.00000
     16       7.6767     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6686      1.00000
      2      -1.6363      1.00000
      3      -0.7514      1.00000
      4      -0.7235      1.00000
      5       0.3750      1.00000
      6       0.7459      1.00000
      7       1.0466      1.00000
      8       1.7848      1.00000
      9       2.3355      1.00000
     10       2.6004      1.00001
     11       3.9189     -0.00002
     12       5.2048     -0.00000
     13       5.4249     -0.00000
     14       5.6164     -0.00000
     15       7.3062     -0.00000
     16       7.6346     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6686      1.00000
      2      -1.6363      1.00000
      3      -0.7514      1.00000
      4      -0.7235      1.00000
      5       0.3750      1.00000
      6       0.7459      1.00000
      7       1.0466      1.00000
      8       1.7848      1.00000
      9       2.3355      1.00000
     10       2.6004      1.00001
     11       3.9189     -0.00002
     12       5.2048     -0.00000
     13       5.4249     -0.00000
     14       5.6164     -0.00000
     15       7.3054     -0.00000
     16       7.6420     -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
116.319 -62.126  -0.000  -0.066  -0.000   0.000  -0.025   0.000
-62.126  33.182   0.000   0.027   0.000  -0.000   0.015  -0.000
 -0.000   0.000   2.119  -0.000  -0.000  -0.328   0.000   0.000
 -0.066   0.027  -0.000   1.654   0.000   0.000  -0.254  -0.000
 -0.000   0.000  -0.000   0.000   2.119   0.000  -0.000  -0.328
  0.000  -0.000  -0.328   0.000   0.000   0.051  -0.000  -0.000
 -0.025   0.015   0.000  -0.254  -0.000  -0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.328  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -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      0.0009: real time      0.0009
    FORHF :  cpu time    197.1729: real time    197.9327
    FORNL :  cpu time      0.0797: real time      0.0799
    FORCOR:  cpu time      1.1824: real time      1.1851
    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
 -----------------------------------------------------------------------------------------------
   -.401E-05 0.541E-06 0.183E+03   0.505E-13 0.258E-13 -.182E+03   0.477E-05 -.101E-05 -.124E+01
   0.245E-05 -.379E-05 0.913E+02   -.410E-14 0.426E-14 -.915E+02   -.454E-05 0.367E-05 0.354E+00
   -.139E-05 -.159E-05 0.178E+00   -.142E-12 -.837E-13 -.101E+00   0.268E-05 0.236E-05 -.174E+00
   0.354E-05 0.139E-05 -.929E+02   0.140E-12 0.802E-13 0.929E+02   -.500E-05 -.179E-05 0.527E-01
   -.790E-05 0.949E-06 -.182E+03   -.396E-13 -.231E-13 0.181E+03   0.877E-05 -.164E-05 0.977E+00
 -----------------------------------------------------------------------------------------------
   -.773E-05 -.258E-05 0.113E-01   0.439E-14 0.346E-14 0.000E+00   0.668E-05 0.158E-05 -.310E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000000     -0.085076
      0.00000      0.00000      2.33311        -0.000002     -0.000000      0.185804
      1.42873      0.82488      4.66621         0.000001      0.000001     -0.089034
      2.85746      1.64976      6.96757        -0.000000      0.000000     -0.006145
      0.00000      0.00000      9.34946         0.000001     -0.000000     -0.005549
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001     -0.020296


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88666675 eV

  energy  without entropy=      -13.88590836  energy(sigma->0) =      -13.88641395
 
 d Force =-0.1195776E-06[-0.455E-06, 0.216E-06]  d Energy = 0.6447268E-06-0.764E-06
 d Force =-0.5867671E-03[-0.587E-03,-0.586E-03]  d Ewald  =-0.5867671E-03 0.745E-11


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


    POTLOK:  cpu time      1.1912: real time      1.1940


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




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


    WAVPRE:  cpu time      0.0035: real time      0.0625
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0512: real time      0.0514
    POTLOK:  cpu time      1.1909: real time      1.1937
    EDDIAG:  cpu time    255.8836: real time    256.9040
    CHARGE:  cpu time      0.1117: real time      0.1121
 writing wavefunctions
     LOOP+:  cpu time   3279.4152: real time   3292.6593


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


    POTLOK:  cpu time      0.4182: real time      0.4196
    SETDIJ:  cpu time      0.7686: real time      0.7699
    TRIAL :  cpu time    255.1308: real time    256.1215
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1123: real time      0.1127
    --------------------------------------------
      LOOP:  cpu time    256.4340: real time    257.5105

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1148126E-02  (-0.5153004E-02)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0011430 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45354837
  -Hartree energ DENC   =      -705.05307248
  -exchange      EXHF   =        33.32113393
  -V(xc)+E(xc)   XCENC  =       -83.53637153
  PAW double counting   =    101712.96559164  -101612.01203225
  entropy T*S    EENTRO =        -0.00073299
  eigenvalues    EBANDS =       -34.60493437
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88551839 eV

  energy without entropy =      -13.88478541  energy(sigma->0) =      -13.88527407
  exchange ACFDT corr.  =        -0.00326354  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4222: real time      0.4236
    SETDIJ:  cpu time      0.7715: real time      0.7729
    TRIAL :  cpu time    255.5250: real time    256.5070
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1118: real time      0.1122
    --------------------------------------------
      LOOP:  cpu time    256.8331: real time    257.8183

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6337447E-03  (-0.4658964E-02)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0011430 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45354837
  -Hartree energ DENC   =      -705.08593884
  -exchange      EXHF   =        33.32132581
  -V(xc)+E(xc)   XCENC  =       -83.53633306
  PAW double counting   =    101714.28745919  -101613.33389649
  entropy T*S    EENTRO =        -0.00076032
  eigenvalues    EBANDS =       -34.57170088
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88488465 eV

  energy without entropy =      -13.88412433  energy(sigma->0) =      -13.88463121
  exchange ACFDT corr.  =        -0.00324680  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4216: real time      0.4230
    SETDIJ:  cpu time      0.7721: real time      0.7735
    TRIAL :  cpu time    255.5641: real time    256.5633
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1097: real time      0.1102
    --------------------------------------------
      LOOP:  cpu time    256.8701: real time    257.8725

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1612967E-02  (-0.1318057E-04)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0011430 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45354837
  -Hartree energ DENC   =      -705.04600508
  -exchange      EXHF   =        33.32111766
  -V(xc)+E(xc)   XCENC  =       -83.53638542
  PAW double counting   =    101713.47634298  -101612.52277247
  entropy T*S    EENTRO =        -0.00075821
  eigenvalues    EBANDS =       -34.61296758
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88649762 eV

  energy without entropy =      -13.88573940  energy(sigma->0) =      -13.88624488
  exchange ACFDT corr.  =        -0.00331208  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4221: real time      0.4235
    SETDIJ:  cpu time      0.7688: real time      0.7702
    TRIAL :  cpu time    255.2950: real time    256.2863
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1118: real time      0.1122
    --------------------------------------------
      LOOP:  cpu time    256.6004: real time    257.5948

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1265231E-04  (-0.7094419E-03)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0011431 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45354837
  -Hartree energ DENC   =      -705.05134823
  -exchange      EXHF   =        33.32112791
  -V(xc)+E(xc)   XCENC  =       -83.53638268
  PAW double counting   =    101713.68385068  -101612.73028044
  entropy T*S    EENTRO =        -0.00074381
  eigenvalues    EBANDS =       -34.60765191
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88651027 eV

  energy without entropy =      -13.88576646  energy(sigma->0) =      -13.88626233
  exchange ACFDT corr.  =        -0.00325945  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4220: real time      0.4234
    SETDIJ:  cpu time      0.7678: real time      0.7691
    TRIAL :  cpu time    255.0121: real time    256.0063
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1108: real time      0.1112
    --------------------------------------------
      LOOP:  cpu time    256.3152: real time    257.3127

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9277062E-04  (-0.6537372E-03)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0011429 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45354837
  -Hartree energ DENC   =      -705.07165389
  -exchange      EXHF   =        33.32122338
  -V(xc)+E(xc)   XCENC  =       -83.53636003
  PAW double counting   =    101714.41393410  -101613.46035567
  entropy T*S    EENTRO =        -0.00075372
  eigenvalues    EBANDS =       -34.58739420
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88641750 eV

  energy without entropy =      -13.88566378  energy(sigma->0) =      -13.88616626
  exchange ACFDT corr.  =        -0.00325246  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4217: real time      0.4231
    SETDIJ:  cpu time      0.7673: real time      0.7686
    TRIAL :  cpu time    255.8295: real time    256.8208
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1121: real time      0.1125
    --------------------------------------------
      LOOP:  cpu time    257.1333: real time    258.1276

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2258274E-03  (-0.2005262E-05)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0011427 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45354837
  -Hartree energ DENC   =      -705.05782097
  -exchange      EXHF   =        33.32115760
  -V(xc)+E(xc)   XCENC  =       -83.53637606
  PAW double counting   =    101714.35963537  -101613.40605474
  entropy T*S    EENTRO =        -0.00075412
  eigenvalues    EBANDS =       -34.60136342
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88664333 eV

  energy without entropy =      -13.88588921  energy(sigma->0) =      -13.88639195
  exchange ACFDT corr.  =        -0.00325718  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4228: real time      0.4242
    SETDIJ:  cpu time      0.7678: real time      0.7692
    TRIAL :  cpu time    255.0065: real time    255.9961
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1124: real time      0.1128
    --------------------------------------------
      LOOP:  cpu time    256.3121: real time    257.3050

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1939236E-05  (-0.9961776E-04)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0011425 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45354837
  -Hartree energ DENC   =      -705.05571126
  -exchange      EXHF   =        33.32115535
  -V(xc)+E(xc)   XCENC  =       -83.53637708
  PAW double counting   =    101714.72531719  -101613.77173609
  entropy T*S    EENTRO =        -0.00074912
  eigenvalues    EBANDS =       -34.60347188
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88664527 eV

  energy without entropy =      -13.88589615  energy(sigma->0) =      -13.88639556
  exchange ACFDT corr.  =        -0.00325728  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4219: real time      0.4233
    SETDIJ:  cpu time      0.7685: real time      0.7699
    TRIAL :  cpu time    255.4608: real time    256.4594
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1108: real time      0.1112
    --------------------------------------------
      LOOP:  cpu time    256.7647: real time    257.7665

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1290391E-04  (-0.9151640E-04)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0011423 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45354837
  -Hartree energ DENC   =      -705.06212974
  -exchange      EXHF   =        33.32119083
  -V(xc)+E(xc)   XCENC  =       -83.53636816
  PAW double counting   =    101715.32408244  -101614.37051334
  entropy T*S    EENTRO =        -0.00075233
  eigenvalues    EBANDS =       -34.59707789
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88663236 eV

  energy without entropy =      -13.88588003  energy(sigma->0) =      -13.88638159
  exchange ACFDT corr.  =        -0.00325479  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4214: real time      0.4228
    SETDIJ:  cpu time      0.7691: real time      0.7705
    TRIAL :  cpu time    255.3348: real time    256.3080
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1118: real time      0.1122
    --------------------------------------------
      LOOP:  cpu time    256.6399: real time    257.6162

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3172540E-04  (-0.2125773E-06)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0011421 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45354837
  -Hartree energ DENC   =      -705.05920033
  -exchange      EXHF   =        33.32117526
  -V(xc)+E(xc)   XCENC  =       -83.53637116
  PAW double counting   =    101715.55644920  -101614.60286955
  entropy T*S    EENTRO =        -0.00075219
  eigenvalues    EBANDS =       -34.60002778
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88666409 eV

  energy without entropy =      -13.88591189  energy(sigma->0) =      -13.88641336
  exchange ACFDT corr.  =        -0.00325636  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4216: real time      0.4230
    SETDIJ:  cpu time      0.7679: real time      0.7693
    TRIAL :  cpu time    254.9091: real time    255.9114
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1101: real time      0.1105
    --------------------------------------------
      LOOP:  cpu time    256.2113: real time    257.2169

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2022885E-06  (-0.1408156E-04)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0011419 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45354837
  -Hartree energ DENC   =      -705.05968473
  -exchange      EXHF   =        33.32117805
  -V(xc)+E(xc)   XCENC  =       -83.53637025
  PAW double counting   =    101715.92962421  -101614.97604475
  entropy T*S    EENTRO =        -0.00075051
  eigenvalues    EBANDS =       -34.59954723
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88666429 eV

  energy without entropy =      -13.88591378  energy(sigma->0) =      -13.88641412
  exchange ACFDT corr.  =        -0.00325628  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4220: real time      0.4234
    SETDIJ:  cpu time      0.7711: real time      0.7724
    TRIAL :  cpu time    255.1689: real time    256.1685
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1115: real time      0.1119
    --------------------------------------------
      LOOP:  cpu time    256.4761: real time    257.4789

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1771663E-05  (-0.1281355E-04)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0011418 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45354837
  -Hartree energ DENC   =      -705.06133235
  -exchange      EXHF   =        33.32118790
  -V(xc)+E(xc)   XCENC  =       -83.53636817
  PAW double counting   =    101716.34996355  -101615.39639044
  entropy T*S    EENTRO =        -0.00075196
  eigenvalues    EBANDS =       -34.59790511
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88666252 eV

  energy without entropy =      -13.88591056  energy(sigma->0) =      -13.88641186
  exchange ACFDT corr.  =        -0.00325544  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4226: real time      0.4240
    SETDIJ:  cpu time      0.7684: real time      0.7697
    TRIAL :  cpu time    254.8773: real time    255.8496
    CORREC:  cpu time      0.0024: real time      0.0024
    EDDIAG:  cpu time    254.8119: real time    255.8058
    CHARGE:  cpu time      0.1100: real time      0.1103
    --------------------------------------------
      LOOP:  cpu time    510.9928: real time    512.9622

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4455413E-05  (-0.2036497E-07)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0011416 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45354837
  -Hartree energ DENC   =      -705.05927395
  -exchange      EXHF   =        33.32117905
  -V(xc)+E(xc)   XCENC  =       -83.53637059
  PAW double counting   =    101716.60058194  -101615.64700447
  entropy T*S    EENTRO =        -0.00075193
  eigenvalues    EBANDS =       -34.59995908
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88666697 eV

  energy without entropy =      -13.88591504  energy(sigma->0) =      -13.88641633
  exchange ACFDT corr.  =        -0.00325613  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0385


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7966       2 -69.7063       3 -69.7648       4 -69.7023       5 -69.8211
 
 
 
 E-fermi :   3.2694     XC(G=0):  -5.1132     alpha+bet : -8.9779

 Fermi energy:         3.2694148984

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8628      1.00000
      2      -9.9324      1.00000
      3      -8.5642      1.00000
      4      -6.6951      1.00000
      5      -4.2558      1.00000
      6      -1.5051      1.00000
      7       1.7448      1.00000
      8       4.6669     -0.00000
      9       5.3560     -0.00000
     10       7.9085     -0.00000
     11       8.0013     -0.00000
     12      11.8868      0.00000
     13      12.2013      0.00000
     14      16.0819      0.00000
     15      16.1448      0.00000
     16      16.2207      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6150      1.00000
      2      -9.6841      1.00000
      3      -8.3146      1.00000
      4      -6.4436      1.00000
      5      -3.9991      1.00000
      6      -1.2542      1.00000
      7       1.9992      1.00000
      8       4.8849     -0.00000
      9       5.5636     -0.00000
     10       8.1081     -0.00000
     11       8.1970     -0.00000
     12      12.0258      0.00000
     13      12.3032      0.00000
     14      12.8438      0.00000
     15      13.6102      0.00000
     16      14.2015      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6150      1.00000
      2      -9.6841      1.00000
      3      -8.3146      1.00000
      4      -6.4436      1.00000
      5      -3.9991      1.00000
      6      -1.2542      1.00000
      7       1.9992      1.00000
      8       4.8849     -0.00000
      9       5.5636     -0.00000
     10       8.1081     -0.00000
     11       8.1970     -0.00000
     12      12.0258      0.00000
     13      12.3032      0.00000
     14      12.8438      0.00000
     15      13.6103      0.00000
     16      14.2373      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6150      1.00000
      2      -9.6841      1.00000
      3      -8.3146      1.00000
      4      -6.4436      1.00000
      5      -3.9991      1.00000
      6      -1.2542      1.00000
      7       1.9992      1.00000
      8       4.8849     -0.00000
      9       5.5636     -0.00000
     10       8.1081     -0.00000
     11       8.1970     -0.00000
     12      12.0258      0.00000
     13      12.3032      0.00000
     14      12.8438      0.00000
     15      13.6104      0.00000
     16      14.4515      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8717      1.00000
      2      -8.9389      1.00000
      3      -7.5655      1.00000
      4      -5.6898      1.00000
      5      -3.2318      1.00000
      6      -0.5050      1.00000
      7       2.7355      1.00053
      8       5.5099     -0.00000
      9       6.1777     -0.00000
     10       8.3971     -0.00000
     11       8.7438      0.00000
     12       9.2868      0.00000
     13       9.7405      0.00000
     14      10.8157      0.00000
     15      12.2917      0.00000
     16      12.6346      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8717      1.00000
      2      -8.9389      1.00000
      3      -7.5655      1.00000
      4      -5.6898      1.00000
      5      -3.2318      1.00000
      6      -0.5050      1.00000
      7       2.7355      1.00053
      8       5.5099     -0.00000
      9       6.1777     -0.00000
     10       8.3971     -0.00000
     11       8.7438      0.00000
     12       9.2868      0.00000
     13       9.7405      0.00000
     14      10.8157      0.00000
     15      12.4358      0.00000
     16      12.6434      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8717      1.00000
      2      -8.9389      1.00000
      3      -7.5655      1.00000
      4      -5.6898      1.00000
      5      -3.2318      1.00000
      6      -0.5050      1.00000
      7       2.7355      1.00053
      8       5.5099     -0.00000
      9       6.1777     -0.00000
     10       8.3971     -0.00000
     11       8.7438      0.00000
     12       9.2868      0.00000
     13       9.7405      0.00000
     14      10.8157      0.00000
     15      12.2906      0.00000
     16      12.6304      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6318      1.00000
      2      -7.6956      1.00000
      3      -6.3159      1.00000
      4      -4.4350      1.00000
      5      -1.9655      1.00000
      6       0.7180      1.00000
      7       3.7485     -0.00182
      8       5.0376     -0.00000
      9       5.9733     -0.00000
     10       6.7150     -0.00000
     11       7.1842     -0.00000
     12       7.3338     -0.00000
     13       8.8195      0.00000
     14       9.7179      0.00000
     15       9.9619      0.00000
     16      11.2946      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6318      1.00000
      2      -7.6956      1.00000
      3      -6.3159      1.00000
      4      -4.4350      1.00000
      5      -1.9655      1.00000
      6       0.7180      1.00000
      7       3.7485     -0.00182
      8       5.0376     -0.00000
      9       5.9733     -0.00000
     10       6.7150     -0.00000
     11       7.1842     -0.00000
     12       7.3338     -0.00000
     13       8.8195      0.00000
     14       9.7179      0.00000
     15       9.9618      0.00000
     16      10.8686      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6318      1.00000
      2      -7.6956      1.00000
      3      -6.3159      1.00000
      4      -4.4350      1.00000
      5      -1.9655      1.00000
      6       0.7180      1.00000
      7       3.7485     -0.00182
      8       5.0376     -0.00000
      9       5.9733     -0.00000
     10       6.7150     -0.00000
     11       7.1842     -0.00000
     12       7.3338     -0.00000
     13       8.8195      0.00000
     14       9.7179      0.00000
     15       9.9618      0.00000
     16      10.8687      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8925      1.00000
      2      -5.9511      1.00000
      3      -4.5645      1.00000
      4      -2.6890      1.00000
      5      -0.2822      1.00000
      6       1.2203      1.00000
      7       2.1080      1.00000
      8       2.8691      1.00797
      9       3.7839     -0.00084
     10       5.4807     -0.00000
     11       5.7054     -0.00000
     12       7.7210     -0.00000
     13       8.1956     -0.00000
     14       8.6818     -0.00000
     15       9.9693      0.00000
     16      11.0146      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8925      1.00000
      2      -5.9511      1.00000
      3      -4.5645      1.00000
      4      -2.6890      1.00000
      5      -0.2822      1.00000
      6       1.2203      1.00000
      7       2.1080      1.00000
      8       2.8691      1.00797
      9       3.7839     -0.00084
     10       5.4807     -0.00000
     11       5.7054     -0.00000
     12       7.7210     -0.00000
     13       8.1956     -0.00000
     14       8.6818     -0.00000
     15       9.9690      0.00000
     16      10.9636      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8925      1.00000
      2      -5.9511      1.00000
      3      -4.5645      1.00000
      4      -2.6890      1.00000
      5      -0.2822      1.00000
      6       1.2203      1.00000
      7       2.1080      1.00000
      8       2.8691      1.00797
      9       3.7839     -0.00084
     10       5.4807     -0.00000
     11       5.7054     -0.00000
     12       7.7210     -0.00000
     13       8.1956     -0.00000
     14       8.6818     -0.00000
     15       9.9680      0.00000
     16      10.9152      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6499      1.00000
      2      -3.7055      1.00000
      3      -2.3325      1.00000
      4      -1.9166      1.00000
      5      -1.0629      1.00000
      6      -0.5163      1.00000
      7       0.5910      1.00000
      8       2.1860      1.00000
      9       2.5966      1.00001
     10       4.6597     -0.00000
     11       4.8752     -0.00000
     12       7.1638     -0.00000
     13       7.6292     -0.00000
     14       9.7778      0.00000
     15       9.9918      0.00000
     16      10.5019      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6499      1.00000
      2      -3.7055      1.00000
      3      -2.3325      1.00000
      4      -1.9166      1.00000
      5      -1.0629      1.00000
      6      -0.5163      1.00000
      7       0.5910      1.00000
      8       2.1860      1.00000
      9       2.5966      1.00001
     10       4.6597     -0.00000
     11       4.8752     -0.00000
     12       7.1638     -0.00000
     13       7.6292     -0.00000
     14       9.7775      0.00000
     15       9.9928      0.00000
     16      10.5068      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6499      1.00000
      2      -3.7055      1.00000
      3      -2.3325      1.00000
      4      -1.9166      1.00000
      5      -1.0629      1.00000
      6      -0.5163      1.00000
      7       0.5910      1.00000
      8       2.1860      1.00000
      9       2.5966      1.00001
     10       4.6597     -0.00000
     11       4.8752     -0.00000
     12       7.1638     -0.00000
     13       7.6292     -0.00000
     14       9.7776      0.00000
     15       9.9894      0.00000
     16      10.5065      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1195      1.00000
      2      -9.1874      1.00000
      3      -7.8153      1.00000
      4      -5.9411      1.00000
      5      -3.4871      1.00000
      6      -0.7540      1.00000
      7       2.4954      1.00000
      8       5.3102     -0.00000
      9       5.9757     -0.00000
     10       8.4881     -0.00000
     11       8.5515     -0.00000
     12      11.0061      0.00000
     13      11.0416      0.00000
     14      11.5434      0.00000
     15      11.6935      0.00000
     16      12.6087      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1195      1.00000
      2      -9.1874      1.00000
      3      -7.8153      1.00000
      4      -5.9411      1.00000
      5      -3.4871      1.00000
      6      -0.7540      1.00000
      7       2.4954      1.00000
      8       5.3102     -0.00000
      9       5.9757     -0.00000
     10       8.4881     -0.00000
     11       8.5515     -0.00000
     12      11.0060      0.00000
     13      11.0417      0.00000
     14      11.5440      0.00000
     15      11.6961      0.00000
     16      12.5746      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1195      1.00000
      2      -9.1874      1.00000
      3      -7.8153      1.00000
      4      -5.9411      1.00000
      5      -3.4871      1.00000
      6      -0.7540      1.00000
      7       2.4954      1.00000
      8       5.3102     -0.00000
      9       5.9757     -0.00000
     10       8.4881     -0.00000
     11       8.5515     -0.00000
     12      11.0060      0.00000
     13      11.0417      0.00000
     14      11.5442      0.00000
     15      11.7004      0.00000
     16      12.5925      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1279      1.00000
      2      -8.1932      1.00000
      3      -6.8159      1.00000
      4      -4.9367      1.00000
      5      -2.4697      1.00000
      6       0.2362      1.00000
      7       3.4236      0.01776
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3079     -0.00000
     11       7.9233     -0.00000
     12       8.9740      0.00000
     13       9.1721      0.00000
     14       9.5884      0.00000
     15       9.8199      0.00000
     16      10.2668      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1279      1.00000
      2      -8.1932      1.00000
      3      -6.8159      1.00000
      4      -4.9367      1.00000
      5      -2.4697      1.00000
      6       0.2362      1.00000
      7       3.4236      0.01776
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3079     -0.00000
     11       7.9233     -0.00000
     12       8.9740      0.00000
     13       9.1721      0.00000
     14       9.5886      0.00000
     15       9.8198      0.00000
     16      10.2670      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1279      1.00000
      2      -8.1932      1.00000
      3      -6.8159      1.00000
      4      -4.9367      1.00000
      5      -2.4697      1.00000
      6       0.2362      1.00000
      7       3.4236      0.01776
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3079     -0.00000
     11       7.9233     -0.00000
     12       8.9740      0.00000
     13       9.1721      0.00000
     14       9.5885      0.00000
     15       9.8199      0.00000
     16      10.2686      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1279      1.00000
      2      -8.1932      1.00000
      3      -6.8159      1.00000
      4      -4.9367      1.00000
      5      -2.4697      1.00000
      6       0.2362      1.00000
      7       3.4236      0.01776
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3079     -0.00000
     11       7.9233     -0.00000
     12       8.9740      0.00000
     13       9.1721      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2666      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1279      1.00000
      2      -8.1932      1.00000
      3      -6.8159      1.00000
      4      -4.9367      1.00000
      5      -2.4697      1.00000
      6       0.2362      1.00000
      7       3.4236      0.01776
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3079     -0.00000
     11       7.9233     -0.00000
     12       8.9740      0.00000
     13       9.1721      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2699      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1279      1.00000
      2      -8.1932      1.00000
      3      -6.8159      1.00000
      4      -4.9367      1.00000
      5      -2.4697      1.00000
      6       0.2362      1.00000
      7       3.4236      0.01776
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3079     -0.00000
     11       7.9233     -0.00000
     12       8.9740      0.00000
     13       9.1721      0.00000
     14       9.5884      0.00000
     15       9.8199      0.00000
     16      10.2668      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6383      1.00000
      2      -6.6994      1.00000
      3      -5.3151      1.00000
      4      -3.4345      1.00000
      5      -0.9738      1.00000
      6       1.6261      1.00000
      7       3.2080      0.74634
      8       4.2291     -0.00000
      9       5.1247     -0.00000
     10       5.6164     -0.00000
     11       7.1763     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5129     -0.00000
     15       9.0362      0.00000
     16       9.6376      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6383      1.00000
      2      -6.6994      1.00000
      3      -5.3151      1.00000
      4      -3.4345      1.00000
      5      -0.9738      1.00000
      6       1.6261      1.00000
      7       3.2080      0.74634
      8       4.2291     -0.00000
      9       5.1247     -0.00000
     10       5.6164     -0.00000
     11       7.1763     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5129     -0.00000
     15       9.0362      0.00000
     16       9.6373      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6383      1.00000
      2      -6.6994      1.00000
      3      -5.3151      1.00000
      4      -3.4345      1.00000
      5      -0.9738      1.00000
      6       1.6261      1.00000
      7       3.2080      0.74634
      8       4.2291     -0.00000
      9       5.1247     -0.00000
     10       5.6164     -0.00000
     11       7.1763     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5129     -0.00000
     15       9.0362      0.00000
     16       9.6374      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6383      1.00000
      2      -6.6994      1.00000
      3      -5.3151      1.00000
      4      -3.4345      1.00000
      5      -0.9738      1.00000
      6       1.6261      1.00000
      7       3.2080      0.74634
      8       4.2291     -0.00000
      9       5.1247     -0.00000
     10       5.6164     -0.00000
     11       7.1763     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5129     -0.00000
     15       9.0362      0.00000
     16       9.6373      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6383      1.00000
      2      -6.6994      1.00000
      3      -5.3151      1.00000
      4      -3.4345      1.00000
      5      -0.9738      1.00000
      6       1.6261      1.00000
      7       3.2080      0.74634
      8       4.2291     -0.00000
      9       5.1247     -0.00000
     10       5.6164     -0.00000
     11       7.1763     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5129     -0.00000
     15       9.0362      0.00000
     16       9.6383      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6383      1.00000
      2      -6.6994      1.00000
      3      -5.3151      1.00000
      4      -3.4345      1.00000
      5      -0.9738      1.00000
      6       1.6261      1.00000
      7       3.2080      0.74634
      8       4.2291     -0.00000
      9       5.1247     -0.00000
     10       5.6164     -0.00000
     11       7.1763     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5129     -0.00000
     15       9.0362      0.00000
     16       9.6403      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6466      1.00000
      2      -4.7029      1.00000
      3      -3.3166      1.00000
      4      -1.4728      1.00000
      5      -0.2236      1.00000
      6       0.4741      1.00000
      7       1.3360      1.00000
      8       2.4220      1.00000
      9       3.7924     -0.00068
     10       4.1120     -0.00000
     11       6.2511     -0.00000
     12       6.7071     -0.00000
     13       7.7279     -0.00000
     14       8.4629     -0.00000
     15       8.9379      0.00000
     16       9.6662      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6466      1.00000
      2      -4.7029      1.00000
      3      -3.3166      1.00000
      4      -1.4728      1.00000
      5      -0.2236      1.00000
      6       0.4741      1.00000
      7       1.3360      1.00000
      8       2.4220      1.00000
      9       3.7924     -0.00068
     10       4.1120     -0.00000
     11       6.2511     -0.00000
     12       6.7071     -0.00000
     13       7.7279     -0.00000
     14       8.4590     -0.00000
     15       9.0229      0.00000
     16       9.7122      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6466      1.00000
      2      -4.7029      1.00000
      3      -3.3166      1.00000
      4      -1.4728      1.00000
      5      -0.2236      1.00000
      6       0.4741      1.00000
      7       1.3360      1.00000
      8       2.4220      1.00000
      9       3.7924     -0.00068
     10       4.1120     -0.00000
     11       6.2511     -0.00000
     12       6.7071     -0.00000
     13       7.7280     -0.00000
     14       8.4589     -0.00000
     15       8.9332      0.00000
     16       9.4094      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6466      1.00000
      2      -4.7029      1.00000
      3      -3.3166      1.00000
      4      -1.4728      1.00000
      5      -0.2236      1.00000
      6       0.4741      1.00000
      7       1.3360      1.00000
      8       2.4220      1.00000
      9       3.7924     -0.00068
     10       4.1120     -0.00000
     11       6.2511     -0.00000
     12       6.7071     -0.00000
     13       7.7280     -0.00000
     14       8.4596     -0.00000
     15       8.9332      0.00000
     16       9.5664      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6466      1.00000
      2      -4.7029      1.00000
      3      -3.3166      1.00000
      4      -1.4728      1.00000
      5      -0.2236      1.00000
      6       0.4741      1.00000
      7       1.3360      1.00000
      8       2.4220      1.00000
      9       3.7924     -0.00068
     10       4.1120     -0.00000
     11       6.2511     -0.00000
     12       6.7071     -0.00000
     13       7.7279     -0.00000
     14       8.4591     -0.00000
     15       8.9353      0.00000
     16       9.4558      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6466      1.00000
      2      -4.7029      1.00000
      3      -3.3166      1.00000
      4      -1.4728      1.00000
      5      -0.2236      1.00000
      6       0.4741      1.00000
      7       1.3360      1.00000
      8       2.4220      1.00000
      9       3.7924     -0.00068
     10       4.1120     -0.00000
     11       6.2511     -0.00000
     12       6.7071     -0.00000
     13       7.7279     -0.00000
     14       8.4589     -0.00000
     15       8.9332      0.00000
     16       9.4020      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1684      1.00000
      2      -3.1388      1.00000
      3      -2.2244      1.00000
      4      -2.2121      1.00000
      5      -1.0748      1.00000
      6      -0.6798      1.00000
      7       0.8421      1.00000
      8       1.6004      1.00000
      9       3.5849     -0.02413
     10       3.7326     -0.00253
     11       5.8346     -0.00000
     12       6.2187     -0.00000
     13       7.3994     -0.00000
     14       8.1804     -0.00000
     15       8.9994      0.00000
     16       9.3013      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1684      1.00000
      2      -3.1388      1.00000
      3      -2.2244      1.00000
      4      -2.2121      1.00000
      5      -1.0748      1.00000
      6      -0.6798      1.00000
      7       0.8421      1.00000
      8       1.6004      1.00000
      9       3.5849     -0.02413
     10       3.7326     -0.00253
     11       5.8346     -0.00000
     12       6.2187     -0.00000
     13       7.3994     -0.00000
     14       8.1804     -0.00000
     15       8.9991      0.00000
     16       9.2890      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1684      1.00000
      2      -3.1388      1.00000
      3      -2.2244      1.00000
      4      -2.2121      1.00000
      5      -1.0748      1.00000
      6      -0.6798      1.00000
      7       0.8421      1.00000
      8       1.6004      1.00000
      9       3.5849     -0.02413
     10       3.7326     -0.00253
     11       5.8346     -0.00000
     12       6.2187     -0.00000
     13       7.3994     -0.00000
     14       8.1804     -0.00000
     15       8.9991      0.00000
     16       9.2925      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8867      1.00000
      2      -6.9487      1.00000
      3      -5.5654      1.00000
      4      -3.6845      1.00000
      5      -1.2172      1.00000
      6       1.4358      1.00000
      7       4.3263     -0.00000
      8       5.4881     -0.00000
      9       5.8769     -0.00000
     10       6.5015     -0.00000
     11       6.7976     -0.00000
     12       7.3099     -0.00000
     13       7.7829     -0.00000
     14       7.8895     -0.00000
     15       8.0289     -0.00000
     16       9.4434      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8867      1.00000
      2      -6.9487      1.00000
      3      -5.5654      1.00000
      4      -3.6845      1.00000
      5      -1.2172      1.00000
      6       1.4358      1.00000
      7       4.3263     -0.00000
      8       5.4881     -0.00000
      9       5.8769     -0.00000
     10       6.5015     -0.00000
     11       6.7976     -0.00000
     12       7.3099     -0.00000
     13       7.7829     -0.00000
     14       7.8895     -0.00000
     15       8.0289     -0.00000
     16       9.5138      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8867      1.00000
      2      -6.9487      1.00000
      3      -5.5654      1.00000
      4      -3.6845      1.00000
      5      -1.2172      1.00000
      6       1.4358      1.00000
      7       4.3263     -0.00000
      8       5.4881     -0.00000
      9       5.8769     -0.00000
     10       6.5015     -0.00000
     11       6.7976     -0.00000
     12       7.3099     -0.00000
     13       7.7829     -0.00000
     14       7.8895     -0.00000
     15       8.0289     -0.00000
     16       9.4471      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1442      1.00000
      2      -5.2025      1.00000
      3      -3.8143      1.00000
      4      -1.9477      1.00000
      5       0.4322      1.00000
      6       1.9466      1.00000
      7       2.7865      1.00168
      8       3.5253     -0.03501
      9       4.4469     -0.00000
     10       4.6349     -0.00000
     11       5.5028     -0.00000
     12       6.0795     -0.00000
     13       6.6403     -0.00000
     14       7.1715     -0.00000
     15       8.4760     -0.00000
     16       8.8532      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1442      1.00000
      2      -5.2025      1.00000
      3      -3.8143      1.00000
      4      -1.9477      1.00000
      5       0.4322      1.00000
      6       1.9466      1.00000
      7       2.7865      1.00168
      8       3.5253     -0.03501
      9       4.4469     -0.00000
     10       4.6349     -0.00000
     11       5.5028     -0.00000
     12       6.0795     -0.00000
     13       6.6403     -0.00000
     14       7.1715     -0.00000
     15       8.4685     -0.00000
     16       8.8405      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1442      1.00000
      2      -5.2025      1.00000
      3      -3.8143      1.00000
      4      -1.9477      1.00000
      5       0.4322      1.00000
      6       1.9466      1.00000
      7       2.7865      1.00168
      8       3.5253     -0.03501
      9       4.4469     -0.00000
     10       4.6349     -0.00000
     11       5.5028     -0.00000
     12       6.0795     -0.00000
     13       6.6403     -0.00000
     14       7.1715     -0.00000
     15       8.4635     -0.00000
     16       8.8259      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1442      1.00000
      2      -5.2025      1.00000
      3      -3.8143      1.00000
      4      -1.9477      1.00000
      5       0.4322      1.00000
      6       1.9466      1.00000
      7       2.7865      1.00168
      8       3.5253     -0.03501
      9       4.4469     -0.00000
     10       4.6349     -0.00000
     11       5.5028     -0.00000
     12       6.0795     -0.00000
     13       6.6403     -0.00000
     14       7.1716     -0.00000
     15       8.4698     -0.00000
     16       8.8360      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1442      1.00000
      2      -5.2025      1.00000
      3      -3.8143      1.00000
      4      -1.9477      1.00000
      5       0.4322      1.00000
      6       1.9466      1.00000
      7       2.7865      1.00168
      8       3.5253     -0.03501
      9       4.4469     -0.00000
     10       4.6349     -0.00000
     11       5.5028     -0.00000
     12       6.0795     -0.00000
     13       6.6403     -0.00000
     14       7.1715     -0.00000
     15       8.4648     -0.00000
     16       8.8554      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1442      1.00000
      2      -5.2025      1.00000
      3      -3.8143      1.00000
      4      -1.9477      1.00000
      5       0.4322      1.00000
      6       1.9466      1.00000
      7       2.7865      1.00168
      8       3.5253     -0.03501
      9       4.4469     -0.00000
     10       4.6349     -0.00000
     11       5.5028     -0.00000
     12       6.0795     -0.00000
     13       6.6403     -0.00000
     14       7.1715     -0.00000
     15       8.5757     -0.00000
     16       9.1017      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -2.9578      1.00000
      3      -1.5902      1.00000
      4      -1.1652      1.00000
      5      -0.3305      1.00000
      6       0.2009      1.00000
      7       1.3174      1.00000
      8       2.8105      1.00276
      9       3.1881      0.81441
     10       4.1146     -0.00000
     11       4.8271     -0.00000
     12       5.6173     -0.00000
     13       5.8906     -0.00000
     14       6.7877     -0.00000
     15       7.9230     -0.00000
     16       8.3148     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -2.9578      1.00000
      3      -1.5902      1.00000
      4      -1.1652      1.00000
      5      -0.3305      1.00000
      6       0.2009      1.00000
      7       1.3174      1.00000
      8       2.8105      1.00276
      9       3.1881      0.81441
     10       4.1146     -0.00000
     11       4.8271     -0.00000
     12       5.6173     -0.00000
     13       5.8906     -0.00000
     14       6.7877     -0.00000
     15       7.9220     -0.00000
     16       8.3482     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -2.9578      1.00000
      3      -1.5902      1.00000
      4      -1.1652      1.00000
      5      -0.3305      1.00000
      6       0.2009      1.00000
      7       1.3174      1.00000
      8       2.8105      1.00276
      9       3.1881      0.81442
     10       4.1146     -0.00000
     11       4.8271     -0.00000
     12       5.6173     -0.00000
     13       5.8906     -0.00000
     14       6.7877     -0.00000
     15       7.9209     -0.00000
     16       8.3789     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -2.9578      1.00000
      3      -1.5902      1.00000
      4      -1.1652      1.00000
      5      -0.3305      1.00000
      6       0.2009      1.00000
      7       1.3174      1.00000
      8       2.8105      1.00276
      9       3.1881      0.81441
     10       4.1146     -0.00000
     11       4.8271     -0.00000
     12       5.6173     -0.00000
     13       5.8906     -0.00000
     14       6.7877     -0.00000
     15       7.9217     -0.00000
     16       8.3330     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -2.9578      1.00000
      3      -1.5902      1.00000
      4      -1.1652      1.00000
      5      -0.3305      1.00000
      6       0.2009      1.00000
      7       1.3174      1.00000
      8       2.8105      1.00276
      9       3.1881      0.81442
     10       4.1146     -0.00000
     11       4.8271     -0.00000
     12       5.6173     -0.00000
     13       5.8906     -0.00000
     14       6.7877     -0.00000
     15       7.9246     -0.00000
     16       8.2897     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -2.9578      1.00000
      3      -1.5902      1.00000
      4      -1.1652      1.00000
      5      -0.3305      1.00000
      6       0.2009      1.00000
      7       1.3174      1.00000
      8       2.8105      1.00276
      9       3.1881      0.81441
     10       4.1146     -0.00000
     11       4.8271     -0.00000
     12       5.6173     -0.00000
     13       5.8906     -0.00000
     14       6.7877     -0.00000
     15       7.9219     -0.00000
     16       8.4025     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1455      1.00000
      2      -3.2058      1.00000
      3      -1.8264      1.00000
      4      -0.0415      1.00000
      5       1.2470      1.00000
      6       1.2581      1.00000
      7       1.7582      1.00000
      8       2.1839      1.00000
      9       2.9223      1.01705
     10       3.4455     -0.00743
     11       4.2074     -0.00000
     12       5.3050     -0.00000
     13       5.3722     -0.00000
     14       6.0359     -0.00000
     15       7.8654     -0.00000
     16       8.0166     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1455      1.00000
      2      -3.2058      1.00000
      3      -1.8264      1.00000
      4      -0.0415      1.00000
      5       1.2470      1.00000
      6       1.2581      1.00000
      7       1.7582      1.00000
      8       2.1839      1.00000
      9       2.9223      1.01705
     10       3.4455     -0.00743
     11       4.2074     -0.00000
     12       5.3050     -0.00000
     13       5.3722     -0.00000
     14       6.0359     -0.00000
     15       7.8666     -0.00000
     16       7.9142     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1455      1.00000
      2      -3.2058      1.00000
      3      -1.8264      1.00000
      4      -0.0415      1.00000
      5       1.2470      1.00000
      6       1.2581      1.00000
      7       1.7582      1.00000
      8       2.1839      1.00000
      9       2.9223      1.01705
     10       3.4455     -0.00743
     11       4.2074     -0.00000
     12       5.3050     -0.00000
     13       5.3722     -0.00000
     14       6.0359     -0.00000
     15       7.8728     -0.00000
     16       7.9144     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6681      1.00000
      2      -1.6360      1.00000
      3      -0.7510      1.00000
      4      -0.7230      1.00000
      5       0.3751      1.00000
      6       0.7460      1.00000
      7       1.0470      1.00000
      8       1.7852      1.00000
      9       2.3355      1.00000
     10       2.6005      1.00001
     11       3.9189     -0.00002
     12       5.2048     -0.00000
     13       5.4250     -0.00000
     14       5.6166     -0.00000
     15       7.3051     -0.00000
     16       7.6320     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6681      1.00000
      2      -1.6360      1.00000
      3      -0.7510      1.00000
      4      -0.7230      1.00000
      5       0.3751      1.00000
      6       0.7460      1.00000
      7       1.0470      1.00000
      8       1.7852      1.00000
      9       2.3355      1.00000
     10       2.6005      1.00001
     11       3.9189     -0.00002
     12       5.2048     -0.00000
     13       5.4250     -0.00000
     14       5.6166     -0.00000
     15       7.3067     -0.00000
     16       7.6803     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6681      1.00000
      2      -1.6360      1.00000
      3      -0.7510      1.00000
      4      -0.7230      1.00000
      5       0.3751      1.00000
      6       0.7460      1.00000
      7       1.0470      1.00000
      8       1.7852      1.00000
      9       2.3355      1.00000
     10       2.6005      1.00001
     11       3.9189     -0.00002
     12       5.2048     -0.00000
     13       5.4250     -0.00000
     14       5.6166     -0.00000
     15       7.3050     -0.00000
     16       7.6519     -0.00000
 Fermi energy:         3.2694148984

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8628      1.00000
      2      -9.9324      1.00000
      3      -8.5642      1.00000
      4      -6.6951      1.00000
      5      -4.2558      1.00000
      6      -1.5051      1.00000
      7       1.7448      1.00000
      8       4.6669     -0.00000
      9       5.3560     -0.00000
     10       7.9085     -0.00000
     11       8.0013     -0.00000
     12      11.8868      0.00000
     13      12.2013      0.00000
     14      16.0857      0.00000
     15      16.1249      0.00000
     16      16.3264      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6150      1.00000
      2      -9.6841      1.00000
      3      -8.3146      1.00000
      4      -6.4436      1.00000
      5      -3.9991      1.00000
      6      -1.2542      1.00000
      7       1.9992      1.00000
      8       4.8849     -0.00000
      9       5.5636     -0.00000
     10       8.1081     -0.00000
     11       8.1970     -0.00000
     12      12.0258      0.00000
     13      12.3032      0.00000
     14      12.8438      0.00000
     15      13.6103      0.00000
     16      14.3183      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6150      1.00000
      2      -9.6841      1.00000
      3      -8.3146      1.00000
      4      -6.4436      1.00000
      5      -3.9991      1.00000
      6      -1.2542      1.00000
      7       1.9992      1.00000
      8       4.8849     -0.00000
      9       5.5636     -0.00000
     10       8.1081     -0.00000
     11       8.1970     -0.00000
     12      12.0258      0.00000
     13      12.3032      0.00000
     14      12.8438      0.00000
     15      13.6102      0.00000
     16      14.2255      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6150      1.00000
      2      -9.6841      1.00000
      3      -8.3146      1.00000
      4      -6.4436      1.00000
      5      -3.9991      1.00000
      6      -1.2542      1.00000
      7       1.9992      1.00000
      8       4.8849     -0.00000
      9       5.5636     -0.00000
     10       8.1081     -0.00000
     11       8.1970     -0.00000
     12      12.0258      0.00000
     13      12.3032      0.00000
     14      12.8438      0.00000
     15      13.6102      0.00000
     16      14.2523      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8717      1.00000
      2      -8.9389      1.00000
      3      -7.5655      1.00000
      4      -5.6898      1.00000
      5      -3.2318      1.00000
      6      -0.5050      1.00000
      7       2.7355      1.00053
      8       5.5099     -0.00000
      9       6.1776     -0.00000
     10       8.3971     -0.00000
     11       8.7438      0.00000
     12       9.2868      0.00000
     13       9.7405      0.00000
     14      10.8157      0.00000
     15      12.2920      0.00000
     16      12.6657      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8717      1.00000
      2      -8.9389      1.00000
      3      -7.5655      1.00000
      4      -5.6898      1.00000
      5      -3.2318      1.00000
      6      -0.5050      1.00000
      7       2.7355      1.00053
      8       5.5099     -0.00000
      9       6.1776     -0.00000
     10       8.3971     -0.00000
     11       8.7438      0.00000
     12       9.2868      0.00000
     13       9.7405      0.00000
     14      10.8157      0.00000
     15      12.2893      0.00000
     16      12.6303      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8717      1.00000
      2      -8.9389      1.00000
      3      -7.5655      1.00000
      4      -5.6898      1.00000
      5      -3.2318      1.00000
      6      -0.5050      1.00000
      7       2.7355      1.00053
      8       5.5099     -0.00000
      9       6.1776     -0.00000
     10       8.3971     -0.00000
     11       8.7438      0.00000
     12       9.2868      0.00000
     13       9.7405      0.00000
     14      10.8157      0.00000
     15      12.2900      0.00000
     16      12.6297      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6318      1.00000
      2      -7.6956      1.00000
      3      -6.3159      1.00000
      4      -4.4350      1.00000
      5      -1.9655      1.00000
      6       0.7180      1.00000
      7       3.7485     -0.00182
      8       5.0376     -0.00000
      9       5.9733     -0.00000
     10       6.7150     -0.00000
     11       7.1842     -0.00000
     12       7.3338     -0.00000
     13       8.8195      0.00000
     14       9.7179      0.00000
     15       9.9618      0.00000
     16      10.8690      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6318      1.00000
      2      -7.6956      1.00000
      3      -6.3159      1.00000
      4      -4.4350      1.00000
      5      -1.9655      1.00000
      6       0.7180      1.00000
      7       3.7485     -0.00182
      8       5.0376     -0.00000
      9       5.9733     -0.00000
     10       6.7150     -0.00000
     11       7.1842     -0.00000
     12       7.3338     -0.00000
     13       8.8195      0.00000
     14       9.7179      0.00000
     15       9.9618      0.00000
     16      10.8686      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6318      1.00000
      2      -7.6956      1.00000
      3      -6.3159      1.00000
      4      -4.4350      1.00000
      5      -1.9655      1.00000
      6       0.7180      1.00000
      7       3.7485     -0.00182
      8       5.0376     -0.00000
      9       5.9733     -0.00000
     10       6.7150     -0.00000
     11       7.1842     -0.00000
     12       7.3338     -0.00000
     13       8.8195      0.00000
     14       9.7179      0.00000
     15       9.9618      0.00000
     16      10.8687      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8925      1.00000
      2      -5.9511      1.00000
      3      -4.5645      1.00000
      4      -2.6890      1.00000
      5      -0.2822      1.00000
      6       1.2203      1.00000
      7       2.1080      1.00000
      8       2.8691      1.00797
      9       3.7839     -0.00084
     10       5.4807     -0.00000
     11       5.7054     -0.00000
     12       7.7210     -0.00000
     13       8.1956     -0.00000
     14       8.6818     -0.00000
     15       9.9680      0.00000
     16      10.9130      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8925      1.00000
      2      -5.9511      1.00000
      3      -4.5645      1.00000
      4      -2.6890      1.00000
      5      -0.2822      1.00000
      6       1.2203      1.00000
      7       2.1080      1.00000
      8       2.8691      1.00797
      9       3.7839     -0.00084
     10       5.4807     -0.00000
     11       5.7054     -0.00000
     12       7.7210     -0.00000
     13       8.1956     -0.00000
     14       8.6818     -0.00000
     15       9.9680      0.00000
     16      10.9284      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8925      1.00000
      2      -5.9511      1.00000
      3      -4.5645      1.00000
      4      -2.6890      1.00000
      5      -0.2822      1.00000
      6       1.2203      1.00000
      7       2.1080      1.00000
      8       2.8691      1.00797
      9       3.7839     -0.00084
     10       5.4807     -0.00000
     11       5.7054     -0.00000
     12       7.7210     -0.00000
     13       8.1956     -0.00000
     14       8.6818     -0.00000
     15       9.9680      0.00000
     16      10.9461      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6499      1.00000
      2      -3.7055      1.00000
      3      -2.3325      1.00000
      4      -1.9166      1.00000
      5      -1.0629      1.00000
      6      -0.5163      1.00000
      7       0.5910      1.00000
      8       2.1860      1.00000
      9       2.5966      1.00001
     10       4.6597     -0.00000
     11       4.8752     -0.00000
     12       7.1638     -0.00000
     13       7.6292     -0.00000
     14       9.7775      0.00000
     15       9.9938      0.00000
     16      10.5025      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6499      1.00000
      2      -3.7055      1.00000
      3      -2.3325      1.00000
      4      -1.9166      1.00000
      5      -1.0629      1.00000
      6      -0.5163      1.00000
      7       0.5910      1.00000
      8       2.1860      1.00000
      9       2.5966      1.00001
     10       4.6597     -0.00000
     11       4.8752     -0.00000
     12       7.1638     -0.00000
     13       7.6292     -0.00000
     14       9.7826      0.00000
     15       9.9992      0.00000
     16      10.4652      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6499      1.00000
      2      -3.7055      1.00000
      3      -2.3325      1.00000
      4      -1.9166      1.00000
      5      -1.0629      1.00000
      6      -0.5163      1.00000
      7       0.5910      1.00000
      8       2.1860      1.00000
      9       2.5966      1.00001
     10       4.6597     -0.00000
     11       4.8752     -0.00000
     12       7.1638     -0.00000
     13       7.6292     -0.00000
     14       9.7777      0.00000
     15       9.9905      0.00000
     16      10.5037      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1195      1.00000
      2      -9.1874      1.00000
      3      -7.8153      1.00000
      4      -5.9411      1.00000
      5      -3.4871      1.00000
      6      -0.7540      1.00000
      7       2.4954      1.00000
      8       5.3102     -0.00000
      9       5.9757     -0.00000
     10       8.4881     -0.00000
     11       8.5515     -0.00000
     12      11.0061      0.00000
     13      11.0417      0.00000
     14      11.5444      0.00000
     15      11.6966      0.00000
     16      12.5721      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1195      1.00000
      2      -9.1874      1.00000
      3      -7.8153      1.00000
      4      -5.9411      1.00000
      5      -3.4871      1.00000
      6      -0.7540      1.00000
      7       2.4954      1.00000
      8       5.3102     -0.00000
      9       5.9757     -0.00000
     10       8.4881     -0.00000
     11       8.5515     -0.00000
     12      11.0060      0.00000
     13      11.0416      0.00000
     14      11.5442      0.00000
     15      11.6935      0.00000
     16      12.5780      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1195      1.00000
      2      -9.1874      1.00000
      3      -7.8153      1.00000
      4      -5.9411      1.00000
      5      -3.4871      1.00000
      6      -0.7540      1.00000
      7       2.4954      1.00000
      8       5.3102     -0.00000
      9       5.9757     -0.00000
     10       8.4881     -0.00000
     11       8.5515     -0.00000
     12      11.0060      0.00000
     13      11.0416      0.00000
     14      11.5438      0.00000
     15      11.6956      0.00000
     16      12.5538      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1279      1.00000
      2      -8.1932      1.00000
      3      -6.8159      1.00000
      4      -4.9367      1.00000
      5      -2.4697      1.00000
      6       0.2362      1.00000
      7       3.4236      0.01776
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3079     -0.00000
     11       7.9233     -0.00000
     12       8.9740      0.00000
     13       9.1721      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2821      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1279      1.00000
      2      -8.1932      1.00000
      3      -6.8159      1.00000
      4      -4.9367      1.00000
      5      -2.4697      1.00000
      6       0.2362      1.00000
      7       3.4236      0.01776
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3079     -0.00000
     11       7.9233     -0.00000
     12       8.9740      0.00000
     13       9.1722      0.00000
     14       9.5885      0.00000
     15       9.8200      0.00000
     16      10.2869      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1279      1.00000
      2      -8.1932      1.00000
      3      -6.8159      1.00000
      4      -4.9367      1.00000
      5      -2.4697      1.00000
      6       0.2362      1.00000
      7       3.4236      0.01776
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3079     -0.00000
     11       7.9233     -0.00000
     12       8.9740      0.00000
     13       9.1721      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2687      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1279      1.00000
      2      -8.1932      1.00000
      3      -6.8159      1.00000
      4      -4.9367      1.00000
      5      -2.4697      1.00000
      6       0.2362      1.00000
      7       3.4236      0.01776
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3079     -0.00000
     11       7.9233     -0.00000
     12       8.9740      0.00000
     13       9.1721      0.00000
     14       9.5885      0.00000
     15       9.8199      0.00000
     16      10.2673      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1279      1.00000
      2      -8.1932      1.00000
      3      -6.8159      1.00000
      4      -4.9367      1.00000
      5      -2.4697      1.00000
      6       0.2362      1.00000
      7       3.4236      0.01776
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3079     -0.00000
     11       7.9233     -0.00000
     12       8.9740      0.00000
     13       9.1721      0.00000
     14       9.5884      0.00000
     15       9.8199      0.00000
     16      10.2663      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1279      1.00000
      2      -8.1932      1.00000
      3      -6.8159      1.00000
      4      -4.9367      1.00000
      5      -2.4697      1.00000
      6       0.2362      1.00000
      7       3.4236      0.01776
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3079     -0.00000
     11       7.9233     -0.00000
     12       8.9740      0.00000
     13       9.1721      0.00000
     14       9.5884      0.00000
     15       9.8198      0.00000
     16      10.2669      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6383      1.00000
      2      -6.6994      1.00000
      3      -5.3151      1.00000
      4      -3.4345      1.00000
      5      -0.9738      1.00000
      6       1.6261      1.00000
      7       3.2080      0.74634
      8       4.2291     -0.00000
      9       5.1247     -0.00000
     10       5.6164     -0.00000
     11       7.1763     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5129     -0.00000
     15       9.0362      0.00000
     16       9.6374      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6383      1.00000
      2      -6.6994      1.00000
      3      -5.3151      1.00000
      4      -3.4345      1.00000
      5      -0.9738      1.00000
      6       1.6261      1.00000
      7       3.2080      0.74634
      8       4.2291     -0.00000
      9       5.1247     -0.00000
     10       5.6164     -0.00000
     11       7.1763     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5129     -0.00000
     15       9.0362      0.00000
     16       9.6426      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6383      1.00000
      2      -6.6994      1.00000
      3      -5.3151      1.00000
      4      -3.4345      1.00000
      5      -0.9738      1.00000
      6       1.6261      1.00000
      7       3.2080      0.74634
      8       4.2291     -0.00000
      9       5.1247     -0.00000
     10       5.6164     -0.00000
     11       7.1763     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5129     -0.00000
     15       9.0362      0.00000
     16       9.6373      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6383      1.00000
      2      -6.6994      1.00000
      3      -5.3151      1.00000
      4      -3.4345      1.00000
      5      -0.9738      1.00000
      6       1.6261      1.00000
      7       3.2080      0.74634
      8       4.2291     -0.00000
      9       5.1247     -0.00000
     10       5.6164     -0.00000
     11       7.1763     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5129     -0.00000
     15       9.0362      0.00000
     16       9.6381      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6383      1.00000
      2      -6.6994      1.00000
      3      -5.3151      1.00000
      4      -3.4345      1.00000
      5      -0.9738      1.00000
      6       1.6261      1.00000
      7       3.2080      0.74634
      8       4.2291     -0.00000
      9       5.1247     -0.00000
     10       5.6164     -0.00000
     11       7.1763     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5129     -0.00000
     15       9.0362      0.00000
     16       9.6374      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6383      1.00000
      2      -6.6994      1.00000
      3      -5.3151      1.00000
      4      -3.4345      1.00000
      5      -0.9738      1.00000
      6       1.6261      1.00000
      7       3.2080      0.74634
      8       4.2291     -0.00000
      9       5.1247     -0.00000
     10       5.6164     -0.00000
     11       7.1763     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5129     -0.00000
     15       9.0362      0.00000
     16       9.6383      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6466      1.00000
      2      -4.7029      1.00000
      3      -3.3166      1.00000
      4      -1.4728      1.00000
      5      -0.2236      1.00000
      6       0.4741      1.00000
      7       1.3360      1.00000
      8       2.4220      1.00000
      9       3.7924     -0.00068
     10       4.1120     -0.00000
     11       6.2511     -0.00000
     12       6.7071     -0.00000
     13       7.7279     -0.00000
     14       8.4593     -0.00000
     15       8.9336      0.00000
     16       9.4479      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6466      1.00000
      2      -4.7029      1.00000
      3      -3.3166      1.00000
      4      -1.4728      1.00000
      5      -0.2236      1.00000
      6       0.4741      1.00000
      7       1.3360      1.00000
      8       2.4220      1.00000
      9       3.7924     -0.00068
     10       4.1120     -0.00000
     11       6.2511     -0.00000
     12       6.7071     -0.00000
     13       7.7279     -0.00000
     14       8.4595     -0.00000
     15       8.9383      0.00000
     16       9.6794      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6466      1.00000
      2      -4.7029      1.00000
      3      -3.3166      1.00000
      4      -1.4728      1.00000
      5      -0.2236      1.00000
      6       0.4741      1.00000
      7       1.3360      1.00000
      8       2.4220      1.00000
      9       3.7924     -0.00068
     10       4.1120     -0.00000
     11       6.2511     -0.00000
     12       6.7071     -0.00000
     13       7.7279     -0.00000
     14       8.4589     -0.00000
     15       8.9332      0.00000
     16       9.4046      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6466      1.00000
      2      -4.7029      1.00000
      3      -3.3166      1.00000
      4      -1.4728      1.00000
      5      -0.2236      1.00000
      6       0.4741      1.00000
      7       1.3360      1.00000
      8       2.4220      1.00000
      9       3.7924     -0.00068
     10       4.1120     -0.00000
     11       6.2511     -0.00000
     12       6.7071     -0.00000
     13       7.7279     -0.00000
     14       8.4589     -0.00000
     15       8.9334      0.00000
     16       9.4007      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6466      1.00000
      2      -4.7029      1.00000
      3      -3.3166      1.00000
      4      -1.4728      1.00000
      5      -0.2236      1.00000
      6       0.4741      1.00000
      7       1.3360      1.00000
      8       2.4220      1.00000
      9       3.7924     -0.00068
     10       4.1120     -0.00000
     11       6.2511     -0.00000
     12       6.7071     -0.00000
     13       7.7280     -0.00000
     14       8.4589     -0.00000
     15       8.9335      0.00000
     16       9.4605      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6466      1.00000
      2      -4.7029      1.00000
      3      -3.3166      1.00000
      4      -1.4728      1.00000
      5      -0.2236      1.00000
      6       0.4741      1.00000
      7       1.3360      1.00000
      8       2.4220      1.00000
      9       3.7924     -0.00068
     10       4.1120     -0.00000
     11       6.2511     -0.00000
     12       6.7071     -0.00000
     13       7.7279     -0.00000
     14       8.4590     -0.00000
     15       8.9336      0.00000
     16       9.6622      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1684      1.00000
      2      -3.1388      1.00000
      3      -2.2244      1.00000
      4      -2.2121      1.00000
      5      -1.0748      1.00000
      6      -0.6798      1.00000
      7       0.8421      1.00000
      8       1.6004      1.00000
      9       3.5848     -0.02413
     10       3.7326     -0.00253
     11       5.8346     -0.00000
     12       6.2187     -0.00000
     13       7.3994     -0.00000
     14       8.1804     -0.00000
     15       8.9993      0.00000
     16       9.2903      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1684      1.00000
      2      -3.1388      1.00000
      3      -2.2244      1.00000
      4      -2.2121      1.00000
      5      -1.0748      1.00000
      6      -0.6798      1.00000
      7       0.8421      1.00000
      8       1.6004      1.00000
      9       3.5848     -0.02413
     10       3.7326     -0.00253
     11       5.8346     -0.00000
     12       6.2187     -0.00000
     13       7.3994     -0.00000
     14       8.1804     -0.00000
     15       8.9991      0.00000
     16       9.2896      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1684      1.00000
      2      -3.1388      1.00000
      3      -2.2244      1.00000
      4      -2.2121      1.00000
      5      -1.0748      1.00000
      6      -0.6798      1.00000
      7       0.8421      1.00000
      8       1.6004      1.00000
      9       3.5849     -0.02413
     10       3.7326     -0.00253
     11       5.8346     -0.00000
     12       6.2187     -0.00000
     13       7.3994     -0.00000
     14       8.1804     -0.00000
     15       8.9991      0.00000
     16       9.2885      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8867      1.00000
      2      -6.9487      1.00000
      3      -5.5654      1.00000
      4      -3.6845      1.00000
      5      -1.2172      1.00000
      6       1.4358      1.00000
      7       4.3263     -0.00000
      8       5.4881     -0.00000
      9       5.8769     -0.00000
     10       6.5015     -0.00000
     11       6.7976     -0.00000
     12       7.3099     -0.00000
     13       7.7829     -0.00000
     14       7.8895     -0.00000
     15       8.0289     -0.00000
     16       9.6890      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8867      1.00000
      2      -6.9487      1.00000
      3      -5.5654      1.00000
      4      -3.6845      1.00000
      5      -1.2172      1.00000
      6       1.4358      1.00000
      7       4.3263     -0.00000
      8       5.4881     -0.00000
      9       5.8769     -0.00000
     10       6.5015     -0.00000
     11       6.7976     -0.00000
     12       7.3099     -0.00000
     13       7.7829     -0.00000
     14       7.8895     -0.00000
     15       8.0289     -0.00000
     16       9.6654      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8867      1.00000
      2      -6.9487      1.00000
      3      -5.5654      1.00000
      4      -3.6845      1.00000
      5      -1.2172      1.00000
      6       1.4358      1.00000
      7       4.3263     -0.00000
      8       5.4881     -0.00000
      9       5.8769     -0.00000
     10       6.5015     -0.00000
     11       6.7976     -0.00000
     12       7.3099     -0.00000
     13       7.7829     -0.00000
     14       7.8895     -0.00000
     15       8.0289     -0.00000
     16       9.4617      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1442      1.00000
      2      -5.2025      1.00000
      3      -3.8143      1.00000
      4      -1.9477      1.00000
      5       0.4322      1.00000
      6       1.9466      1.00000
      7       2.7865      1.00168
      8       3.5253     -0.03501
      9       4.4469     -0.00000
     10       4.6349     -0.00000
     11       5.5028     -0.00000
     12       6.0795     -0.00000
     13       6.6403     -0.00000
     14       7.1715     -0.00000
     15       8.4632     -0.00000
     16       8.8330      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1442      1.00000
      2      -5.2025      1.00000
      3      -3.8143      1.00000
      4      -1.9477      1.00000
      5       0.4322      1.00000
      6       1.9466      1.00000
      7       2.7865      1.00168
      8       3.5253     -0.03501
      9       4.4469     -0.00000
     10       4.6349     -0.00000
     11       5.5028     -0.00000
     12       6.0795     -0.00000
     13       6.6403     -0.00000
     14       7.1715     -0.00000
     15       8.5248     -0.00000
     16       9.0676      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1442      1.00000
      2      -5.2025      1.00000
      3      -3.8143      1.00000
      4      -1.9477      1.00000
      5       0.4322      1.00000
      6       1.9466      1.00000
      7       2.7865      1.00168
      8       3.5253     -0.03501
      9       4.4469     -0.00000
     10       4.6349     -0.00000
     11       5.5028     -0.00000
     12       6.0795     -0.00000
     13       6.6403     -0.00000
     14       7.1715     -0.00000
     15       8.4804     -0.00000
     16       8.8783      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1442      1.00000
      2      -5.2025      1.00000
      3      -3.8143      1.00000
      4      -1.9477      1.00000
      5       0.4322      1.00000
      6       1.9466      1.00000
      7       2.7865      1.00168
      8       3.5253     -0.03501
      9       4.4469     -0.00000
     10       4.6349     -0.00000
     11       5.5028     -0.00000
     12       6.0795     -0.00000
     13       6.6403     -0.00000
     14       7.1715     -0.00000
     15       8.4630     -0.00000
     16       8.8301      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1442      1.00000
      2      -5.2025      1.00000
      3      -3.8143      1.00000
      4      -1.9477      1.00000
      5       0.4322      1.00000
      6       1.9466      1.00000
      7       2.7865      1.00168
      8       3.5253     -0.03501
      9       4.4469     -0.00000
     10       4.6349     -0.00000
     11       5.5028     -0.00000
     12       6.0795     -0.00000
     13       6.6403     -0.00000
     14       7.1715     -0.00000
     15       8.4680     -0.00000
     16       8.9793      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1442      1.00000
      2      -5.2025      1.00000
      3      -3.8143      1.00000
      4      -1.9477      1.00000
      5       0.4322      1.00000
      6       1.9466      1.00000
      7       2.7865      1.00168
      8       3.5253     -0.03501
      9       4.4469     -0.00000
     10       4.6349     -0.00000
     11       5.5028     -0.00000
     12       6.0795     -0.00000
     13       6.6403     -0.00000
     14       7.1715     -0.00000
     15       8.6174     -0.00000
     16       8.9483      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -2.9578      1.00000
      3      -1.5902      1.00000
      4      -1.1652      1.00000
      5      -0.3305      1.00000
      6       0.2009      1.00000
      7       1.3174      1.00000
      8       2.8105      1.00276
      9       3.1881      0.81442
     10       4.1146     -0.00000
     11       4.8271     -0.00000
     12       5.6173     -0.00000
     13       5.8906     -0.00000
     14       6.7877     -0.00000
     15       7.9209     -0.00000
     16       8.2934     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -2.9578      1.00000
      3      -1.5902      1.00000
      4      -1.1652      1.00000
      5      -0.3305      1.00000
      6       0.2009      1.00000
      7       1.3174      1.00000
      8       2.8105      1.00276
      9       3.1881      0.81442
     10       4.1146     -0.00000
     11       4.8271     -0.00000
     12       5.6173     -0.00000
     13       5.8906     -0.00000
     14       6.7877     -0.00000
     15       7.9208     -0.00000
     16       8.3607     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -2.9578      1.00000
      3      -1.5902      1.00000
      4      -1.1652      1.00000
      5      -0.3305      1.00000
      6       0.2009      1.00000
      7       1.3174      1.00000
      8       2.8105      1.00276
      9       3.1881      0.81441
     10       4.1146     -0.00000
     11       4.8271     -0.00000
     12       5.6173     -0.00000
     13       5.8906     -0.00000
     14       6.7877     -0.00000
     15       7.9205     -0.00000
     16       8.3120     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -2.9578      1.00000
      3      -1.5902      1.00000
      4      -1.1652      1.00000
      5      -0.3305      1.00000
      6       0.2009      1.00000
      7       1.3174      1.00000
      8       2.8105      1.00276
      9       3.1881      0.81442
     10       4.1146     -0.00000
     11       4.8271     -0.00000
     12       5.6173     -0.00000
     13       5.8906     -0.00000
     14       6.7877     -0.00000
     15       7.9211     -0.00000
     16       8.4055     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -2.9578      1.00000
      3      -1.5902      1.00000
      4      -1.1652      1.00000
      5      -0.3305      1.00000
      6       0.2009      1.00000
      7       1.3174      1.00000
      8       2.8105      1.00276
      9       3.1881      0.81441
     10       4.1146     -0.00000
     11       4.8271     -0.00000
     12       5.6173     -0.00000
     13       5.8906     -0.00000
     14       6.7877     -0.00000
     15       7.9210     -0.00000
     16       8.3476     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -2.9578      1.00000
      3      -1.5902      1.00000
      4      -1.1652      1.00000
      5      -0.3305      1.00000
      6       0.2009      1.00000
      7       1.3174      1.00000
      8       2.8105      1.00276
      9       3.1881      0.81443
     10       4.1146     -0.00000
     11       4.8271     -0.00000
     12       5.6173     -0.00000
     13       5.8906     -0.00000
     14       6.7877     -0.00000
     15       7.9273     -0.00000
     16       8.3720     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1455      1.00000
      2      -3.2058      1.00000
      3      -1.8264      1.00000
      4      -0.0415      1.00000
      5       1.2470      1.00000
      6       1.2581      1.00000
      7       1.7582      1.00000
      8       2.1839      1.00000
      9       2.9223      1.01705
     10       3.4455     -0.00743
     11       4.2074     -0.00000
     12       5.3050     -0.00000
     13       5.3722     -0.00000
     14       6.0359     -0.00000
     15       7.8678     -0.00000
     16       7.9292     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1455      1.00000
      2      -3.2058      1.00000
      3      -1.8264      1.00000
      4      -0.0415      1.00000
      5       1.2470      1.00000
      6       1.2581      1.00000
      7       1.7582      1.00000
      8       2.1839      1.00000
      9       2.9223      1.01705
     10       3.4455     -0.00743
     11       4.2074     -0.00000
     12       5.3050     -0.00000
     13       5.3722     -0.00000
     14       6.0359     -0.00000
     15       7.8542     -0.00000
     16       7.9163     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1455      1.00000
      2      -3.2058      1.00000
      3      -1.8264      1.00000
      4      -0.0415      1.00000
      5       1.2470      1.00000
      6       1.2581      1.00000
      7       1.7582      1.00000
      8       2.1839      1.00000
      9       2.9223      1.01705
     10       3.4455     -0.00743
     11       4.2074     -0.00000
     12       5.3050     -0.00000
     13       5.3722     -0.00000
     14       6.0359     -0.00000
     15       7.8675     -0.00000
     16       7.9171     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6681      1.00000
      2      -1.6360      1.00000
      3      -0.7510      1.00000
      4      -0.7230      1.00000
      5       0.3751      1.00000
      6       0.7460      1.00000
      7       1.0470      1.00000
      8       1.7852      1.00000
      9       2.3355      1.00000
     10       2.6005      1.00001
     11       3.9189     -0.00002
     12       5.2048     -0.00000
     13       5.4250     -0.00000
     14       5.6166     -0.00000
     15       7.3058     -0.00000
     16       7.6707     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6681      1.00000
      2      -1.6360      1.00000
      3      -0.7510      1.00000
      4      -0.7230      1.00000
      5       0.3751      1.00000
      6       0.7460      1.00000
      7       1.0470      1.00000
      8       1.7852      1.00000
      9       2.3355      1.00000
     10       2.6005      1.00001
     11       3.9189     -0.00002
     12       5.2048     -0.00000
     13       5.4250     -0.00000
     14       5.6166     -0.00000
     15       7.3056     -0.00000
     16       7.6336     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6681      1.00000
      2      -1.6360      1.00000
      3      -0.7510      1.00000
      4      -0.7230      1.00000
      5       0.3751      1.00000
      6       0.7460      1.00000
      7       1.0470      1.00000
      8       1.7852      1.00000
      9       2.3355      1.00000
     10       2.6005      1.00001
     11       3.9189     -0.00002
     12       5.2048     -0.00000
     13       5.4250     -0.00000
     14       5.6166     -0.00000
     15       7.3052     -0.00000
     16       7.6399     -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
116.316 -62.125  -0.000  -0.066  -0.000   0.000  -0.025   0.000
-62.125  33.181   0.000   0.027   0.000  -0.000   0.015  -0.000
 -0.000   0.000   2.118  -0.000  -0.000  -0.328   0.000   0.000
 -0.066   0.027  -0.000   1.654   0.000   0.000  -0.254  -0.000
 -0.000   0.000  -0.000   0.000   2.118   0.000  -0.000  -0.328
  0.000  -0.000  -0.328   0.000   0.000   0.051  -0.000  -0.000
 -0.025   0.015   0.000  -0.254  -0.000  -0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.328  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -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      0.0009: real time      0.0010
    FORHF :  cpu time    196.7180: real time    197.4448
    FORNL :  cpu time      0.0785: real time      0.0787
    FORCOR:  cpu time      1.1812: real time      1.1839
    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
 -----------------------------------------------------------------------------------------------
   -.546E-05 0.137E-06 0.183E+03   0.505E-13 0.258E-13 -.182E+03   0.627E-05 -.607E-06 -.124E+01
   0.444E-05 -.112E-05 0.914E+02   -.455E-14 0.395E-14 -.915E+02   -.587E-05 0.101E-05 0.354E+00
   0.133E-07 -.134E-06 0.193E+00   -.142E-12 -.869E-13 -.101E+00   0.134E-05 0.879E-06 -.175E+00
   0.225E-05 -.148E-06 -.929E+02   0.144E-12 0.807E-13 0.929E+02   -.336E-05 0.487E-06 0.534E-01
   -.378E-05 0.181E-05 -.182E+03   -.436E-13 -.201E-13 0.181E+03   0.416E-05 -.262E-05 0.976E+00
 -----------------------------------------------------------------------------------------------
   -.254E-05 0.705E-06 0.435E-01   0.439E-14 0.346E-14 0.000E+00   0.253E-05 -.852E-06 -.326E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001     -0.000000     -0.093261
      0.00000      0.00000      2.33311        -0.000001     -0.000000      0.189714
      1.42873      0.82488      4.66621         0.000001      0.000000     -0.081081
      2.85746      1.64976      6.96748        -0.000001      0.000001     -0.001277
      0.00000      0.00000      9.34951         0.000001     -0.000001     -0.014095
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000      0.010301


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88666697 eV

  energy  without entropy=      -13.88591504  energy(sigma->0) =      -13.88641633
 
 d Force =-0.1520274E-06[-0.613E-06, 0.309E-06]  d Energy = 0.2247526E-06-0.377E-06
 d Force = 0.3981447E-03[ 0.398E-03, 0.398E-03]  d Ewald  = 0.3981447E-03-0.568E-13


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


    POTLOK:  cpu time      1.1905: real time      1.1932


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




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


    WAVPRE:  cpu time      0.0035: real time      0.0665
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0513: real time      0.0515
    POTLOK:  cpu time      1.1910: real time      1.1938
    EDDIAG:  cpu time    256.3829: real time    257.4028
    CHARGE:  cpu time      0.1104: real time      0.1108
 writing wavefunctions
     LOOP+:  cpu time   3791.0587: real time   3806.2019


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


    POTLOK:  cpu time      0.4202: real time      0.4216
    SETDIJ:  cpu time      0.7678: real time      0.7692
    TRIAL :  cpu time    255.9579: real time    256.9398
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1115: real time      0.1119
    --------------------------------------------
      LOOP:  cpu time    257.2641: real time    258.3372

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3024805E-03  (-0.1379219E-02)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0011413 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45381308
  -Hartree energ DENC   =      -705.06839590
  -exchange      EXHF   =        33.32125071
  -V(xc)+E(xc)   XCENC  =       -83.53635146
  PAW double counting   =    101717.06505396  -101616.11148674
  entropy T*S    EENTRO =        -0.00076512
  eigenvalues    EBANDS =       -34.59088082
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88636004 eV

  energy without entropy =      -13.88559491  energy(sigma->0) =      -13.88610500
  exchange ACFDT corr.  =        -0.00325358  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4220: real time      0.4234
    SETDIJ:  cpu time      0.7692: real time      0.7707
    TRIAL :  cpu time    255.7550: real time    256.7723
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1107: real time      0.1111
    --------------------------------------------
      LOOP:  cpu time    257.0596: real time    258.0802

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1706159E-03  (-0.1251517E-02)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0011415 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45381308
  -Hartree energ DENC   =      -705.04664731
  -exchange      EXHF   =        33.32113703
  -V(xc)+E(xc)   XCENC  =       -83.53637540
  PAW double counting   =    101716.41267374  -101615.45910611
  entropy T*S    EENTRO =        -0.00075237
  eigenvalues    EBANDS =       -34.61230357
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88618942 eV

  energy without entropy =      -13.88543705  energy(sigma->0) =      -13.88593863
  exchange ACFDT corr.  =        -0.00326241  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4217: real time      0.4231
    SETDIJ:  cpu time      0.7692: real time      0.7706
    TRIAL :  cpu time    255.1535: real time    256.1345
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1101: real time      0.1105
    --------------------------------------------
      LOOP:  cpu time    256.4571: real time    257.4413

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4322171E-03  (-0.4476823E-05)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0011414 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45381308
  -Hartree energ DENC   =      -705.06381453
  -exchange      EXHF   =        33.32123350
  -V(xc)+E(xc)   XCENC  =       -83.53635111
  PAW double counting   =    101717.00955976  -101616.05599665
  entropy T*S    EENTRO =        -0.00075259
  eigenvalues    EBANDS =       -34.59569757
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88662164 eV

  energy without entropy =      -13.88586905  energy(sigma->0) =      -13.88637078
  exchange ACFDT corr.  =        -0.00325580  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4216: real time      0.4230
    SETDIJ:  cpu time      0.7689: real time      0.7703
    TRIAL :  cpu time    255.2917: real time    256.2727
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1107: real time      0.1111
    --------------------------------------------
      LOOP:  cpu time    256.5956: real time    257.5798

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4303942E-05  (-0.1888480E-03)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0011413 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45381308
  -Hartree energ DENC   =      -705.06439597
  -exchange      EXHF   =        33.32123746
  -V(xc)+E(xc)   XCENC  =       -83.53634915
  PAW double counting   =    101717.07743340  -101616.12386903
  entropy T*S    EENTRO =        -0.00075947
  eigenvalues    EBANDS =       -34.59512739
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88662594 eV

  energy without entropy =      -13.88586647  energy(sigma->0) =      -13.88637279
  exchange ACFDT corr.  =        -0.00325617  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4212: real time      0.4226
    SETDIJ:  cpu time      0.7682: real time      0.7695
    TRIAL :  cpu time    256.2911: real time    257.2834
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1107: real time      0.1111
    --------------------------------------------
      LOOP:  cpu time    257.5939: real time    258.5893

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2558278E-04  (-0.1768555E-03)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0011413 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45381308
  -Hartree energ DENC   =      -705.05583602
  -exchange      EXHF   =        33.32118936
  -V(xc)+E(xc)   XCENC  =       -83.53636069
  PAW double counting   =    101716.91619494  -101615.96263225
  entropy T*S    EENTRO =        -0.00075471
  eigenvalues    EBANDS =       -34.60359355
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88660036 eV

  energy without entropy =      -13.88584565  energy(sigma->0) =      -13.88634879
  exchange ACFDT corr.  =        -0.00325958  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4215: real time      0.4230
    SETDIJ:  cpu time      0.7669: real time      0.7682
    TRIAL :  cpu time    255.2476: real time    256.2336
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1108: real time      0.1112
    --------------------------------------------
      LOOP:  cpu time    256.5495: real time    257.5386

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6050787E-04  (-0.1123792E-05)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0011413 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45381308
  -Hartree energ DENC   =      -705.06185769
  -exchange      EXHF   =        33.32122058
  -V(xc)+E(xc)   XCENC  =       -83.53635345
  PAW double counting   =    101717.14035455  -101616.18678665
  entropy T*S    EENTRO =        -0.00075497
  eigenvalues    EBANDS =       -34.59768082
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88666087 eV

  energy without entropy =      -13.88590589  energy(sigma->0) =      -13.88640921
  exchange ACFDT corr.  =        -0.00325727  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4218: real time      0.4232
    SETDIJ:  cpu time      0.7709: real time      0.7723
    TRIAL :  cpu time    256.1164: real time    257.1020
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1116: real time      0.1120
    --------------------------------------------
      LOOP:  cpu time    257.4234: real time    258.4121

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1072117E-05  (-0.2596459E-04)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0011411 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45381308
  -Hartree energ DENC   =      -705.06138265
  -exchange      EXHF   =        33.32121646
  -V(xc)+E(xc)   XCENC  =       -83.53635487
  PAW double counting   =    101717.21896925  -101616.26540043
  entropy T*S    EENTRO =        -0.00075760
  eigenvalues    EBANDS =       -34.59815204
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88666194 eV

  energy without entropy =      -13.88590434  energy(sigma->0) =      -13.88640941
  exchange ACFDT corr.  =        -0.00325743  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4214: real time      0.4229
    SETDIJ:  cpu time      0.7703: real time      0.7716
    TRIAL :  cpu time    254.9692: real time    255.9551
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1117: real time      0.1121
    --------------------------------------------
      LOOP:  cpu time    256.2753: real time    257.2644

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3774704E-05  (-0.2501014E-04)
 number of electron      15.0000000 magnetization      -0.0000001
 augmentation part       -0.0011411 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45381308
  -Hartree energ DENC   =      -705.05796049
  -exchange      EXHF   =        33.32119657
  -V(xc)+E(xc)   XCENC  =       -83.53636025
  PAW double counting   =    101717.23377580  -101616.28019493
  entropy T*S    EENTRO =        -0.00075580
  eigenvalues    EBANDS =       -34.60155459
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88665816 eV

  energy without entropy =      -13.88590236  energy(sigma->0) =      -13.88640623
  exchange ACFDT corr.  =        -0.00325874  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4215: real time      0.4229
    SETDIJ:  cpu time      0.7689: real time      0.7705
    TRIAL :  cpu time    255.8799: real time    256.8659
    CORREC:  cpu time      0.0024: real time      0.0024
    EDDIAG:  cpu time    254.8758: real time    255.8694
    CHARGE:  cpu time      0.1100: real time      0.1103
    --------------------------------------------
      LOOP:  cpu time    512.0589: real time    514.0419

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8479212E-05  (-0.2336500E-06)
 number of electron      15.0000000 magnetization      -0.0000001
 augmentation part       -0.0011410 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45381308
  -Hartree energ DENC   =      -705.06044918
  -exchange      EXHF   =        33.32121074
  -V(xc)+E(xc)   XCENC  =       -83.53635684
  PAW double counting   =    101717.47652895  -101616.52295629
  entropy T*S    EENTRO =        -0.00075593
  eigenvalues    EBANDS =       -34.59908510
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88666664 eV

  energy without entropy =      -13.88591071  energy(sigma->0) =      -13.88641467
  exchange ACFDT corr.  =        -0.00325787  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0104


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7848       2 -69.6975       3 -69.7646       4 -69.7109       5 -69.8330
 
 
 
 E-fermi :   3.2694     XC(G=0):  -5.1132     alpha+bet : -8.9779

 Fermi energy:         3.2694337172

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8625      1.00000
      2      -9.9320      1.00000
      3      -8.5649      1.00000
      4      -6.6949      1.00000
      5      -4.2557      1.00000
      6      -1.5051      1.00000
      7       1.7448      1.00000
      8       4.6669     -0.00000
      9       5.3560     -0.00000
     10       7.9085     -0.00000
     11       8.0012     -0.00000
     12      11.8868      0.00000
     13      12.2013      0.00000
     14      16.0814      0.00000
     15      16.1339      0.00000
     16      16.1906      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6147      1.00000
      2      -9.6837      1.00000
      3      -8.3153      1.00000
      4      -6.4435      1.00000
      5      -3.9990      1.00000
      6      -1.2542      1.00000
      7       1.9991      1.00000
      8       4.8849     -0.00000
      9       5.5637     -0.00000
     10       8.1081     -0.00000
     11       8.1969     -0.00000
     12      12.0258      0.00000
     13      12.3031      0.00000
     14      12.8441      0.00000
     15      13.6106      0.00000
     16      14.2011      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6147      1.00000
      2      -9.6837      1.00000
      3      -8.3153      1.00000
      4      -6.4435      1.00000
      5      -3.9990      1.00000
      6      -1.2542      1.00000
      7       1.9992      1.00000
      8       4.8849     -0.00000
      9       5.5637     -0.00000
     10       8.1081     -0.00000
     11       8.1969     -0.00000
     12      12.0258      0.00000
     13      12.3031      0.00000
     14      12.8441      0.00000
     15      13.6107      0.00000
     16      14.2304      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6147      1.00000
      2      -9.6837      1.00000
      3      -8.3153      1.00000
      4      -6.4435      1.00000
      5      -3.9990      1.00000
      6      -1.2542      1.00000
      7       1.9992      1.00000
      8       4.8849     -0.00000
      9       5.5637     -0.00000
     10       8.1081     -0.00000
     11       8.1969     -0.00000
     12      12.0258      0.00000
     13      12.3031      0.00000
     14      12.8441      0.00000
     15      13.6107      0.00000
     16      14.4410      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8714      1.00000
      2      -8.9386      1.00000
      3      -7.5662      1.00000
      4      -5.6897      1.00000
      5      -3.2317      1.00000
      6      -0.5050      1.00000
      7       2.7355      1.00053
      8       5.5099     -0.00000
      9       6.1777     -0.00000
     10       8.3972     -0.00000
     11       8.7438      0.00000
     12       9.2869      0.00000
     13       9.7410      0.00000
     14      10.8149      0.00000
     15      12.2910      0.00000
     16      12.6329      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8714      1.00000
      2      -8.9386      1.00000
      3      -7.5662      1.00000
      4      -5.6897      1.00000
      5      -3.2317      1.00000
      6      -0.5050      1.00000
      7       2.7355      1.00053
      8       5.5099     -0.00000
      9       6.1777     -0.00000
     10       8.3972     -0.00000
     11       8.7438      0.00000
     12       9.2869      0.00000
     13       9.7410      0.00000
     14      10.8149      0.00000
     15      12.4133      0.00000
     16      12.6400      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8714      1.00000
      2      -8.9386      1.00000
      3      -7.5662      1.00000
      4      -5.6897      1.00000
      5      -3.2317      1.00000
      6      -0.5050      1.00000
      7       2.7355      1.00053
      8       5.5099     -0.00000
      9       6.1777     -0.00000
     10       8.3972     -0.00000
     11       8.7438      0.00000
     12       9.2869      0.00000
     13       9.7410      0.00000
     14      10.8149      0.00000
     15      12.2900      0.00000
     16      12.6302      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6315      1.00000
      2      -7.6953      1.00000
      3      -6.3165      1.00000
      4      -4.4348      1.00000
      5      -1.9654      1.00000
      6       0.7181      1.00000
      7       3.7485     -0.00182
      8       5.0380     -0.00000
      9       5.9735     -0.00000
     10       6.7149     -0.00000
     11       7.1839     -0.00000
     12       7.3334     -0.00000
     13       8.8196      0.00000
     14       9.7179      0.00000
     15       9.9619      0.00000
     16      11.2637      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6315      1.00000
      2      -7.6953      1.00000
      3      -6.3165      1.00000
      4      -4.4348      1.00000
      5      -1.9654      1.00000
      6       0.7181      1.00000
      7       3.7485     -0.00182
      8       5.0380     -0.00000
      9       5.9735     -0.00000
     10       6.7149     -0.00000
     11       7.1839     -0.00000
     12       7.3334     -0.00000
     13       8.8196      0.00000
     14       9.7179      0.00000
     15       9.9618      0.00000
     16      10.8687      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6315      1.00000
      2      -7.6953      1.00000
      3      -6.3165      1.00000
      4      -4.4348      1.00000
      5      -1.9654      1.00000
      6       0.7181      1.00000
      7       3.7485     -0.00182
      8       5.0380     -0.00000
      9       5.9735     -0.00000
     10       6.7149     -0.00000
     11       7.1839     -0.00000
     12       7.3334     -0.00000
     13       8.8196      0.00000
     14       9.7179      0.00000
     15       9.9618      0.00000
     16      10.8688      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8922      1.00000
      2      -5.9507      1.00000
      3      -4.5652      1.00000
      4      -2.6888      1.00000
      5      -0.2821      1.00000
      6       1.2206      1.00000
      7       2.1081      1.00000
      8       2.8695      1.00796
      9       3.7831     -0.00084
     10       5.4808     -0.00000
     11       5.7053     -0.00000
     12       7.7211     -0.00000
     13       8.1956     -0.00000
     14       8.6818     -0.00000
     15       9.9689      0.00000
     16      10.9982      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8922      1.00000
      2      -5.9507      1.00000
      3      -4.5652      1.00000
      4      -2.6888      1.00000
      5      -0.2821      1.00000
      6       1.2206      1.00000
      7       2.1081      1.00000
      8       2.8695      1.00796
      9       3.7831     -0.00084
     10       5.4808     -0.00000
     11       5.7053     -0.00000
     12       7.7211     -0.00000
     13       8.1956     -0.00000
     14       8.6818     -0.00000
     15       9.9683      0.00000
     16      10.9573      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8922      1.00000
      2      -5.9507      1.00000
      3      -4.5652      1.00000
      4      -2.6888      1.00000
      5      -0.2821      1.00000
      6       1.2206      1.00000
      7       2.1081      1.00000
      8       2.8695      1.00796
      9       3.7831     -0.00084
     10       5.4808     -0.00000
     11       5.7053     -0.00000
     12       7.7211     -0.00000
     13       8.1956     -0.00000
     14       8.6818     -0.00000
     15       9.9681      0.00000
     16      10.9112      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6496      1.00000
      2      -3.7051      1.00000
      3      -2.3332      1.00000
      4      -1.9163      1.00000
      5      -1.0625      1.00000
      6      -0.5164      1.00000
      7       0.5904      1.00000
      8       2.1861      1.00000
      9       2.5967      1.00001
     10       4.6598     -0.00000
     11       4.8754     -0.00000
     12       7.1639     -0.00000
     13       7.6291     -0.00000
     14       9.7777      0.00000
     15       9.9911      0.00000
     16      10.5014      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6496      1.00000
      2      -3.7051      1.00000
      3      -2.3332      1.00000
      4      -1.9163      1.00000
      5      -1.0625      1.00000
      6      -0.5164      1.00000
      7       0.5904      1.00000
      8       2.1861      1.00000
      9       2.5967      1.00001
     10       4.6598     -0.00000
     11       4.8754     -0.00000
     12       7.1639     -0.00000
     13       7.6291     -0.00000
     14       9.7775      0.00000
     15       9.9919      0.00000
     16      10.5068      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6496      1.00000
      2      -3.7051      1.00000
      3      -2.3332      1.00000
      4      -1.9163      1.00000
      5      -1.0625      1.00000
      6      -0.5164      1.00000
      7       0.5904      1.00000
      8       2.1861      1.00000
      9       2.5967      1.00001
     10       4.6598     -0.00000
     11       4.8754     -0.00000
     12       7.1639     -0.00000
     13       7.6291     -0.00000
     14       9.7775      0.00000
     15       9.9894      0.00000
     16      10.5064      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1192      1.00000
      2      -9.1870      1.00000
      3      -7.8159      1.00000
      4      -5.9409      1.00000
      5      -3.4870      1.00000
      6      -0.7539      1.00000
      7       2.4954      1.00000
      8       5.3101     -0.00000
      9       5.9757     -0.00000
     10       8.4882     -0.00000
     11       8.5515     -0.00000
     12      11.0064      0.00000
     13      11.0418      0.00000
     14      11.5437      0.00000
     15      11.6941      0.00000
     16      12.6063      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1192      1.00000
      2      -9.1870      1.00000
      3      -7.8159      1.00000
      4      -5.9409      1.00000
      5      -3.4870      1.00000
      6      -0.7539      1.00000
      7       2.4954      1.00000
      8       5.3101     -0.00000
      9       5.9757     -0.00000
     10       8.4882     -0.00000
     11       8.5515     -0.00000
     12      11.0064      0.00000
     13      11.0418      0.00000
     14      11.5439      0.00000
     15      11.6957      0.00000
     16      12.5723      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1192      1.00000
      2      -9.1870      1.00000
      3      -7.8159      1.00000
      4      -5.9409      1.00000
      5      -3.4870      1.00000
      6      -0.7539      1.00000
      7       2.4954      1.00000
      8       5.3101     -0.00000
      9       5.9757     -0.00000
     10       8.4882     -0.00000
     11       8.5515     -0.00000
     12      11.0064      0.00000
     13      11.0418      0.00000
     14      11.5441      0.00000
     15      11.6986      0.00000
     16      12.5887      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1276      1.00000
      2      -8.1929      1.00000
      3      -6.8166      1.00000
      4      -4.9366      1.00000
      5      -2.4696      1.00000
      6       0.2363      1.00000
      7       3.4236      0.01780
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3081     -0.00000
     11       7.9237     -0.00000
     12       8.9739      0.00000
     13       9.1717      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2670      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1276      1.00000
      2      -8.1929      1.00000
      3      -6.8166      1.00000
      4      -4.9366      1.00000
      5      -2.4696      1.00000
      6       0.2363      1.00000
      7       3.4236      0.01780
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3081     -0.00000
     11       7.9237     -0.00000
     12       8.9739      0.00000
     13       9.1717      0.00000
     14       9.5886      0.00000
     15       9.8198      0.00000
     16      10.2674      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1276      1.00000
      2      -8.1929      1.00000
      3      -6.8166      1.00000
      4      -4.9366      1.00000
      5      -2.4696      1.00000
      6       0.2363      1.00000
      7       3.4236      0.01780
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3081     -0.00000
     11       7.9237     -0.00000
     12       8.9739      0.00000
     13       9.1717      0.00000
     14       9.5885      0.00000
     15       9.8199      0.00000
     16      10.2685      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1276      1.00000
      2      -8.1929      1.00000
      3      -6.8166      1.00000
      4      -4.9366      1.00000
      5      -2.4696      1.00000
      6       0.2363      1.00000
      7       3.4236      0.01780
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3081     -0.00000
     11       7.9237     -0.00000
     12       8.9739      0.00000
     13       9.1717      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2669      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1276      1.00000
      2      -8.1929      1.00000
      3      -6.8166      1.00000
      4      -4.9366      1.00000
      5      -2.4696      1.00000
      6       0.2363      1.00000
      7       3.4236      0.01780
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3081     -0.00000
     11       7.9237     -0.00000
     12       8.9739      0.00000
     13       9.1717      0.00000
     14       9.5886      0.00000
     15       9.8198      0.00000
     16      10.2695      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1276      1.00000
      2      -8.1929      1.00000
      3      -6.8166      1.00000
      4      -4.9366      1.00000
      5      -2.4696      1.00000
      6       0.2363      1.00000
      7       3.4236      0.01780
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3081     -0.00000
     11       7.9237     -0.00000
     12       8.9739      0.00000
     13       9.1717      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2671      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6380      1.00000
      2      -6.6990      1.00000
      3      -5.3158      1.00000
      4      -3.4344      1.00000
      5      -0.9738      1.00000
      6       1.6262      1.00000
      7       3.2083      0.74634
      8       4.2296     -0.00000
      9       5.1246     -0.00000
     10       5.6157     -0.00000
     11       7.1764     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0364      0.00000
     16       9.6375      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6380      1.00000
      2      -6.6990      1.00000
      3      -5.3158      1.00000
      4      -3.4344      1.00000
      5      -0.9738      1.00000
      6       1.6262      1.00000
      7       3.2083      0.74633
      8       4.2296     -0.00000
      9       5.1246     -0.00000
     10       5.6157     -0.00000
     11       7.1764     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0364      0.00000
     16       9.6373      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6380      1.00000
      2      -6.6990      1.00000
      3      -5.3158      1.00000
      4      -3.4344      1.00000
      5      -0.9738      1.00000
      6       1.6262      1.00000
      7       3.2083      0.74633
      8       4.2296     -0.00000
      9       5.1246     -0.00000
     10       5.6157     -0.00000
     11       7.1764     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0364      0.00000
     16       9.6374      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6380      1.00000
      2      -6.6990      1.00000
      3      -5.3158      1.00000
      4      -3.4344      1.00000
      5      -0.9738      1.00000
      6       1.6262      1.00000
      7       3.2083      0.74634
      8       4.2296     -0.00000
      9       5.1246     -0.00000
     10       5.6157     -0.00000
     11       7.1764     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0364      0.00000
     16       9.6374      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6380      1.00000
      2      -6.6990      1.00000
      3      -5.3158      1.00000
      4      -3.4344      1.00000
      5      -0.9738      1.00000
      6       1.6262      1.00000
      7       3.2083      0.74633
      8       4.2296     -0.00000
      9       5.1246     -0.00000
     10       5.6157     -0.00000
     11       7.1764     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0364      0.00000
     16       9.6377      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6380      1.00000
      2      -6.6990      1.00000
      3      -5.3158      1.00000
      4      -3.4344      1.00000
      5      -0.9738      1.00000
      6       1.6262      1.00000
      7       3.2083      0.74633
      8       4.2296     -0.00000
      9       5.1246     -0.00000
     10       5.6157     -0.00000
     11       7.1764     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0365      0.00000
     16       9.6384      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6463      1.00000
      2      -4.7026      1.00000
      3      -3.3173      1.00000
      4      -1.4727      1.00000
      5      -0.2233      1.00000
      6       0.4744      1.00000
      7       1.3360      1.00000
      8       2.4215      1.00000
      9       3.7924     -0.00068
     10       4.1123     -0.00000
     11       6.2512     -0.00000
     12       6.7070     -0.00000
     13       7.7282     -0.00000
     14       8.4612     -0.00000
     15       8.9366      0.00000
     16       9.6577      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6463      1.00000
      2      -4.7026      1.00000
      3      -3.3173      1.00000
      4      -1.4727      1.00000
      5      -0.2233      1.00000
      6       0.4744      1.00000
      7       1.3360      1.00000
      8       2.4215      1.00000
      9       3.7924     -0.00068
     10       4.1123     -0.00000
     11       6.2512     -0.00000
     12       6.7070     -0.00000
     13       7.7282     -0.00000
     14       8.4589     -0.00000
     15       8.9929      0.00000
     16       9.7084      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6463      1.00000
      2      -4.7026      1.00000
      3      -3.3173      1.00000
      4      -1.4727      1.00000
      5      -0.2233      1.00000
      6       0.4744      1.00000
      7       1.3360      1.00000
      8       2.4215      1.00000
      9       3.7924     -0.00068
     10       4.1123     -0.00000
     11       6.2512     -0.00000
     12       6.7070     -0.00000
     13       7.7283     -0.00000
     14       8.4588     -0.00000
     15       8.9335      0.00000
     16       9.4061      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6463      1.00000
      2      -4.7026      1.00000
      3      -3.3173      1.00000
      4      -1.4727      1.00000
      5      -0.2233      1.00000
      6       0.4744      1.00000
      7       1.3360      1.00000
      8       2.4215      1.00000
      9       3.7924     -0.00068
     10       4.1123     -0.00000
     11       6.2512     -0.00000
     12       6.7070     -0.00000
     13       7.7283     -0.00000
     14       8.4592     -0.00000
     15       8.9336      0.00000
     16       9.5422      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6463      1.00000
      2      -4.7026      1.00000
      3      -3.3173      1.00000
      4      -1.4727      1.00000
      5      -0.2233      1.00000
      6       0.4744      1.00000
      7       1.3360      1.00000
      8       2.4215      1.00000
      9       3.7924     -0.00068
     10       4.1123     -0.00000
     11       6.2512     -0.00000
     12       6.7070     -0.00000
     13       7.7282     -0.00000
     14       8.4589     -0.00000
     15       8.9340      0.00000
     16       9.4317      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6463      1.00000
      2      -4.7026      1.00000
      3      -3.3173      1.00000
      4      -1.4727      1.00000
      5      -0.2233      1.00000
      6       0.4744      1.00000
      7       1.3360      1.00000
      8       2.4215      1.00000
      9       3.7924     -0.00068
     10       4.1123     -0.00000
     11       6.2512     -0.00000
     12       6.7070     -0.00000
     13       7.7282     -0.00000
     14       8.4588     -0.00000
     15       8.9335      0.00000
     16       9.4008      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1678      1.00000
      2      -3.1388      1.00000
      3      -2.2241      1.00000
      4      -2.2116      1.00000
      5      -1.0758      1.00000
      6      -0.6803      1.00000
      7       0.8421      1.00000
      8       1.6006      1.00000
      9       3.5848     -0.02413
     10       3.7328     -0.00253
     11       5.8348     -0.00000
     12       6.2188     -0.00000
     13       7.3996     -0.00000
     14       8.1807     -0.00000
     15       8.9997      0.00000
     16       9.2984      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1678      1.00000
      2      -3.1388      1.00000
      3      -2.2241      1.00000
      4      -2.2116      1.00000
      5      -1.0758      1.00000
      6      -0.6803      1.00000
      7       0.8421      1.00000
      8       1.6006      1.00000
      9       3.5848     -0.02413
     10       3.7328     -0.00253
     11       5.8348     -0.00000
     12       6.2188     -0.00000
     13       7.3996     -0.00000
     14       8.1807     -0.00000
     15       8.9995      0.00000
     16       9.2884      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1678      1.00000
      2      -3.1388      1.00000
      3      -2.2241      1.00000
      4      -2.2116      1.00000
      5      -1.0758      1.00000
      6      -0.6803      1.00000
      7       0.8421      1.00000
      8       1.6006      1.00000
      9       3.5848     -0.02413
     10       3.7328     -0.00253
     11       5.8348     -0.00000
     12       6.2188     -0.00000
     13       7.3996     -0.00000
     14       8.1807     -0.00000
     15       8.9995      0.00000
     16       9.2913      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8863      1.00000
      2      -6.9483      1.00000
      3      -5.5661      1.00000
      4      -3.6843      1.00000
      5      -1.2171      1.00000
      6       1.4359      1.00000
      7       4.3263     -0.00000
      8       5.4886     -0.00000
      9       5.8770     -0.00000
     10       6.5019     -0.00000
     11       6.7981     -0.00000
     12       7.3093     -0.00000
     13       7.7821     -0.00000
     14       7.8897     -0.00000
     15       8.0286     -0.00000
     16       9.4385      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8863      1.00000
      2      -6.9483      1.00000
      3      -5.5661      1.00000
      4      -3.6843      1.00000
      5      -1.2171      1.00000
      6       1.4359      1.00000
      7       4.3263     -0.00000
      8       5.4886     -0.00000
      9       5.8770     -0.00000
     10       6.5019     -0.00000
     11       6.7981     -0.00000
     12       7.3093     -0.00000
     13       7.7821     -0.00000
     14       7.8897     -0.00000
     15       8.0286     -0.00000
     16       9.4970      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8863      1.00000
      2      -6.9483      1.00000
      3      -5.5661      1.00000
      4      -3.6843      1.00000
      5      -1.2171      1.00000
      6       1.4359      1.00000
      7       4.3263     -0.00000
      8       5.4886     -0.00000
      9       5.8770     -0.00000
     10       6.5019     -0.00000
     11       6.7981     -0.00000
     12       7.3093     -0.00000
     13       7.7821     -0.00000
     14       7.8897     -0.00000
     15       8.0286     -0.00000
     16       9.4416      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1439      1.00000
      2      -5.2021      1.00000
      3      -3.8150      1.00000
      4      -1.9475      1.00000
      5       0.4324      1.00000
      6       1.9470      1.00000
      7       2.7866      1.00168
      8       3.5257     -0.03502
      9       4.4462     -0.00000
     10       4.6352     -0.00000
     11       5.5032     -0.00000
     12       6.0795     -0.00000
     13       6.6402     -0.00000
     14       7.1711     -0.00000
     15       8.4720     -0.00000
     16       8.8484      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1439      1.00000
      2      -5.2021      1.00000
      3      -3.8150      1.00000
      4      -1.9475      1.00000
      5       0.4324      1.00000
      6       1.9470      1.00000
      7       2.7866      1.00168
      8       3.5257     -0.03502
      9       4.4462     -0.00000
     10       4.6352     -0.00000
     11       5.5032     -0.00000
     12       6.0795     -0.00000
     13       6.6402     -0.00000
     14       7.1711     -0.00000
     15       8.4665     -0.00000
     16       8.8382      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1439      1.00000
      2      -5.2021      1.00000
      3      -3.8150      1.00000
      4      -1.9475      1.00000
      5       0.4324      1.00000
      6       1.9470      1.00000
      7       2.7866      1.00168
      8       3.5257     -0.03502
      9       4.4462     -0.00000
     10       4.6352     -0.00000
     11       5.5032     -0.00000
     12       6.0795     -0.00000
     13       6.6402     -0.00000
     14       7.1711     -0.00000
     15       8.4626     -0.00000
     16       8.8260      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1439      1.00000
      2      -5.2021      1.00000
      3      -3.8150      1.00000
      4      -1.9475      1.00000
      5       0.4324      1.00000
      6       1.9470      1.00000
      7       2.7866      1.00168
      8       3.5257     -0.03502
      9       4.4462     -0.00000
     10       4.6352     -0.00000
     11       5.5032     -0.00000
     12       6.0795     -0.00000
     13       6.6402     -0.00000
     14       7.1711     -0.00000
     15       8.4662     -0.00000
     16       8.8335      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1439      1.00000
      2      -5.2021      1.00000
      3      -3.8150      1.00000
      4      -1.9475      1.00000
      5       0.4324      1.00000
      6       1.9470      1.00000
      7       2.7866      1.00168
      8       3.5257     -0.03502
      9       4.4462     -0.00000
     10       4.6352     -0.00000
     11       5.5032     -0.00000
     12       6.0795     -0.00000
     13       6.6402     -0.00000
     14       7.1711     -0.00000
     15       8.4639     -0.00000
     16       8.8485      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1439      1.00000
      2      -5.2021      1.00000
      3      -3.8150      1.00000
      4      -1.9475      1.00000
      5       0.4324      1.00000
      6       1.9470      1.00000
      7       2.7866      1.00168
      8       3.5257     -0.03502
      9       4.4462     -0.00000
     10       4.6352     -0.00000
     11       5.5032     -0.00000
     12       6.0795     -0.00000
     13       6.6402     -0.00000
     14       7.1711     -0.00000
     15       8.5610     -0.00000
     16       9.0661      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8972      1.00000
      2      -2.9574      1.00000
      3      -1.5910      1.00000
      4      -1.1649      1.00000
      5      -0.3300      1.00000
      6       0.2008      1.00000
      7       1.3168      1.00000
      8       2.8107      1.00276
      9       3.1882      0.81437
     10       4.1150     -0.00000
     11       4.8271     -0.00000
     12       5.6174     -0.00000
     13       5.8908     -0.00000
     14       6.7871     -0.00000
     15       7.9222     -0.00000
     16       8.3119     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8972      1.00000
      2      -2.9574      1.00000
      3      -1.5910      1.00000
      4      -1.1649      1.00000
      5      -0.3300      1.00000
      6       0.2008      1.00000
      7       1.3168      1.00000
      8       2.8107      1.00276
      9       3.1882      0.81438
     10       4.1150     -0.00000
     11       4.8271     -0.00000
     12       5.6174     -0.00000
     13       5.8908     -0.00000
     14       6.7871     -0.00000
     15       7.9213     -0.00000
     16       8.3452     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8972      1.00000
      2      -2.9574      1.00000
      3      -1.5910      1.00000
      4      -1.1649      1.00000
      5      -0.3300      1.00000
      6       0.2008      1.00000
      7       1.3168      1.00000
      8       2.8107      1.00276
      9       3.1882      0.81437
     10       4.1150     -0.00000
     11       4.8271     -0.00000
     12       5.6174     -0.00000
     13       5.8908     -0.00000
     14       6.7871     -0.00000
     15       7.9206     -0.00000
     16       8.3754     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8972      1.00000
      2      -2.9574      1.00000
      3      -1.5910      1.00000
      4      -1.1649      1.00000
      5      -0.3300      1.00000
      6       0.2008      1.00000
      7       1.3168      1.00000
      8       2.8107      1.00276
      9       3.1882      0.81437
     10       4.1150     -0.00000
     11       4.8271     -0.00000
     12       5.6174     -0.00000
     13       5.8908     -0.00000
     14       6.7871     -0.00000
     15       7.9212     -0.00000
     16       8.3297     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8972      1.00000
      2      -2.9574      1.00000
      3      -1.5910      1.00000
      4      -1.1649      1.00000
      5      -0.3300      1.00000
      6       0.2008      1.00000
      7       1.3168      1.00000
      8       2.8107      1.00276
      9       3.1882      0.81438
     10       4.1150     -0.00000
     11       4.8271     -0.00000
     12       5.6174     -0.00000
     13       5.8908     -0.00000
     14       6.7871     -0.00000
     15       7.9225     -0.00000
     16       8.2895     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8972      1.00000
      2      -2.9574      1.00000
      3      -1.5910      1.00000
      4      -1.1649      1.00000
      5      -0.3300      1.00000
      6       0.2008      1.00000
      7       1.3168      1.00000
      8       2.8107      1.00276
      9       3.1882      0.81438
     10       4.1150     -0.00000
     11       4.8271     -0.00000
     12       5.6174     -0.00000
     13       5.8908     -0.00000
     14       6.7871     -0.00000
     15       7.9214     -0.00000
     16       8.3988     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1452      1.00000
      2      -3.2054      1.00000
      3      -1.8272      1.00000
      4      -0.0413      1.00000
      5       1.2472      1.00000
      6       1.2587      1.00000
      7       1.7584      1.00000
      8       2.1842      1.00000
      9       2.9226      1.01704
     10       3.4444     -0.00738
     11       4.2071     -0.00000
     12       5.3050     -0.00000
     13       5.3722     -0.00000
     14       6.0361     -0.00000
     15       7.8643     -0.00000
     16       7.9841     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1452      1.00000
      2      -3.2054      1.00000
      3      -1.8272      1.00000
      4      -0.0413      1.00000
      5       1.2472      1.00000
      6       1.2587      1.00000
      7       1.7584      1.00000
      8       2.1842      1.00000
      9       2.9226      1.01704
     10       3.4444     -0.00738
     11       4.2071     -0.00000
     12       5.3050     -0.00000
     13       5.3722     -0.00000
     14       6.0361     -0.00000
     15       7.8636     -0.00000
     16       7.9142     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1452      1.00000
      2      -3.2054      1.00000
      3      -1.8272      1.00000
      4      -0.0413      1.00000
      5       1.2472      1.00000
      6       1.2587      1.00000
      7       1.7584      1.00000
      8       2.1842      1.00000
      9       2.9226      1.01704
     10       3.4444     -0.00738
     11       4.2071     -0.00000
     12       5.3050     -0.00000
     13       5.3722     -0.00000
     14       6.0361     -0.00000
     15       7.8694     -0.00000
     16       7.9143     -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      -0.7506      1.00000
      4      -0.7225      1.00000
      5       0.3741      1.00000
      6       0.7456      1.00000
      7       1.0473      1.00000
      8       1.7854      1.00000
      9       2.3357      1.00000
     10       2.6003      1.00001
     11       3.9185     -0.00002
     12       5.2050     -0.00000
     13       5.4248     -0.00000
     14       5.6168     -0.00000
     15       7.3052     -0.00000
     16       7.6316     -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      -0.7506      1.00000
      4      -0.7225      1.00000
      5       0.3741      1.00000
      6       0.7456      1.00000
      7       1.0473      1.00000
      8       1.7854      1.00000
      9       2.3357      1.00000
     10       2.6003      1.00001
     11       3.9185     -0.00002
     12       5.2050     -0.00000
     13       5.4248     -0.00000
     14       5.6169     -0.00000
     15       7.3062     -0.00000
     16       7.6765     -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      -0.7506      1.00000
      4      -0.7225      1.00000
      5       0.3741      1.00000
      6       0.7456      1.00000
      7       1.0473      1.00000
      8       1.7854      1.00000
      9       2.3357      1.00000
     10       2.6003      1.00001
     11       3.9185     -0.00002
     12       5.2050     -0.00000
     13       5.4248     -0.00000
     14       5.6169     -0.00000
     15       7.3052     -0.00000
     16       7.6492     -0.00000
 Fermi energy:         3.2694337172

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8625      1.00000
      2      -9.9320      1.00000
      3      -8.5649      1.00000
      4      -6.6949      1.00000
      5      -4.2557      1.00000
      6      -1.5051      1.00000
      7       1.7448      1.00000
      8       4.6669     -0.00000
      9       5.3560     -0.00000
     10       7.9085     -0.00000
     11       8.0012     -0.00000
     12      11.8868      0.00000
     13      12.2013      0.00000
     14      16.0850      0.00000
     15      16.1140      0.00000
     16      16.2994      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6147      1.00000
      2      -9.6837      1.00000
      3      -8.3153      1.00000
      4      -6.4435      1.00000
      5      -3.9990      1.00000
      6      -1.2542      1.00000
      7       1.9991      1.00000
      8       4.8849     -0.00000
      9       5.5637     -0.00000
     10       8.1081     -0.00000
     11       8.1969     -0.00000
     12      12.0258      0.00000
     13      12.3031      0.00000
     14      12.8441      0.00000
     15      13.6107      0.00000
     16      14.3005      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6147      1.00000
      2      -9.6837      1.00000
      3      -8.3153      1.00000
      4      -6.4435      1.00000
      5      -3.9990      1.00000
      6      -1.2542      1.00000
      7       1.9991      1.00000
      8       4.8849     -0.00000
      9       5.5637     -0.00000
     10       8.1081     -0.00000
     11       8.1969     -0.00000
     12      12.0258      0.00000
     13      12.3031      0.00000
     14      12.8441      0.00000
     15      13.6106      0.00000
     16      14.2202      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6147      1.00000
      2      -9.6837      1.00000
      3      -8.3153      1.00000
      4      -6.4435      1.00000
      5      -3.9990      1.00000
      6      -1.2542      1.00000
      7       1.9991      1.00000
      8       4.8849     -0.00000
      9       5.5637     -0.00000
     10       8.1081     -0.00000
     11       8.1969     -0.00000
     12      12.0258      0.00000
     13      12.3031      0.00000
     14      12.8441      0.00000
     15      13.6107      0.00000
     16      14.2423      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8714      1.00000
      2      -8.9386      1.00000
      3      -7.5662      1.00000
      4      -5.6897      1.00000
      5      -3.2317      1.00000
      6      -0.5050      1.00000
      7       2.7355      1.00053
      8       5.5099     -0.00000
      9       6.1777     -0.00000
     10       8.3972     -0.00000
     11       8.7438      0.00000
     12       9.2869      0.00000
     13       9.7410      0.00000
     14      10.8149      0.00000
     15      12.2912      0.00000
     16      12.6593      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8714      1.00000
      2      -8.9386      1.00000
      3      -7.5662      1.00000
      4      -5.6897      1.00000
      5      -3.2317      1.00000
      6      -0.5050      1.00000
      7       2.7355      1.00053
      8       5.5099     -0.00000
      9       6.1777     -0.00000
     10       8.3972     -0.00000
     11       8.7438      0.00000
     12       9.2869      0.00000
     13       9.7410      0.00000
     14      10.8149      0.00000
     15      12.2890      0.00000
     16      12.6302      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8714      1.00000
      2      -8.9386      1.00000
      3      -7.5662      1.00000
      4      -5.6897      1.00000
      5      -3.2317      1.00000
      6      -0.5050      1.00000
      7       2.7355      1.00053
      8       5.5099     -0.00000
      9       6.1777     -0.00000
     10       8.3972     -0.00000
     11       8.7438      0.00000
     12       9.2869      0.00000
     13       9.7410      0.00000
     14      10.8149      0.00000
     15      12.2895      0.00000
     16      12.6297      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6315      1.00000
      2      -7.6953      1.00000
      3      -6.3165      1.00000
      4      -4.4348      1.00000
      5      -1.9654      1.00000
      6       0.7181      1.00000
      7       3.7485     -0.00182
      8       5.0380     -0.00000
      9       5.9735     -0.00000
     10       6.7149     -0.00000
     11       7.1839     -0.00000
     12       7.3334     -0.00000
     13       8.8196      0.00000
     14       9.7179      0.00000
     15       9.9618      0.00000
     16      10.8689      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6315      1.00000
      2      -7.6953      1.00000
      3      -6.3165      1.00000
      4      -4.4348      1.00000
      5      -1.9654      1.00000
      6       0.7181      1.00000
      7       3.7485     -0.00182
      8       5.0380     -0.00000
      9       5.9735     -0.00000
     10       6.7149     -0.00000
     11       7.1839     -0.00000
     12       7.3334     -0.00000
     13       8.8196      0.00000
     14       9.7179      0.00000
     15       9.9618      0.00000
     16      10.8687      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6315      1.00000
      2      -7.6953      1.00000
      3      -6.3165      1.00000
      4      -4.4348      1.00000
      5      -1.9654      1.00000
      6       0.7181      1.00000
      7       3.7485     -0.00182
      8       5.0380     -0.00000
      9       5.9735     -0.00000
     10       6.7149     -0.00000
     11       7.1839     -0.00000
     12       7.3334     -0.00000
     13       8.8196      0.00000
     14       9.7179      0.00000
     15       9.9618      0.00000
     16      10.8687      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8922      1.00000
      2      -5.9507      1.00000
      3      -4.5652      1.00000
      4      -2.6888      1.00000
      5      -0.2821      1.00000
      6       1.2206      1.00000
      7       2.1081      1.00000
      8       2.8695      1.00796
      9       3.7831     -0.00084
     10       5.4808     -0.00000
     11       5.7053     -0.00000
     12       7.7211     -0.00000
     13       8.1956     -0.00000
     14       8.6818     -0.00000
     15       9.9681      0.00000
     16      10.9092      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8922      1.00000
      2      -5.9507      1.00000
      3      -4.5652      1.00000
      4      -2.6888      1.00000
      5      -0.2821      1.00000
      6       1.2206      1.00000
      7       2.1081      1.00000
      8       2.8695      1.00796
      9       3.7831     -0.00084
     10       5.4808     -0.00000
     11       5.7053     -0.00000
     12       7.7211     -0.00000
     13       8.1956     -0.00000
     14       8.6818     -0.00000
     15       9.9681      0.00000
     16      10.9254      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8922      1.00000
      2      -5.9507      1.00000
      3      -4.5652      1.00000
      4      -2.6888      1.00000
      5      -0.2821      1.00000
      6       1.2206      1.00000
      7       2.1081      1.00000
      8       2.8695      1.00796
      9       3.7831     -0.00084
     10       5.4808     -0.00000
     11       5.7053     -0.00000
     12       7.7211     -0.00000
     13       8.1956     -0.00000
     14       8.6818     -0.00000
     15       9.9681      0.00000
     16      10.9455      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6496      1.00000
      2      -3.7051      1.00000
      3      -2.3332      1.00000
      4      -1.9163      1.00000
      5      -1.0625      1.00000
      6      -0.5164      1.00000
      7       0.5904      1.00000
      8       2.1861      1.00000
      9       2.5967      1.00001
     10       4.6598     -0.00000
     11       4.8754     -0.00000
     12       7.1639     -0.00000
     13       7.6291     -0.00000
     14       9.7775      0.00000
     15       9.9929      0.00000
     16      10.5020      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6496      1.00000
      2      -3.7051      1.00000
      3      -2.3332      1.00000
      4      -1.9163      1.00000
      5      -1.0625      1.00000
      6      -0.5164      1.00000
      7       0.5904      1.00000
      8       2.1861      1.00000
      9       2.5967      1.00001
     10       4.6598     -0.00000
     11       4.8754     -0.00000
     12       7.1639     -0.00000
     13       7.6291     -0.00000
     14       9.7810      0.00000
     15       9.9962      0.00000
     16      10.4620      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6496      1.00000
      2      -3.7051      1.00000
      3      -2.3332      1.00000
      4      -1.9163      1.00000
      5      -1.0625      1.00000
      6      -0.5164      1.00000
      7       0.5904      1.00000
      8       2.1861      1.00000
      9       2.5967      1.00001
     10       4.6598     -0.00000
     11       4.8754     -0.00000
     12       7.1639     -0.00000
     13       7.6291     -0.00000
     14       9.7776      0.00000
     15       9.9902      0.00000
     16      10.5035      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1192      1.00000
      2      -9.1870      1.00000
      3      -7.8159      1.00000
      4      -5.9409      1.00000
      5      -3.4870      1.00000
      6      -0.7539      1.00000
      7       2.4954      1.00000
      8       5.3101     -0.00000
      9       5.9757     -0.00000
     10       8.4882     -0.00000
     11       8.5515     -0.00000
     12      11.0064      0.00000
     13      11.0419      0.00000
     14      11.5442      0.00000
     15      11.6958      0.00000
     16      12.5693      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1192      1.00000
      2      -9.1870      1.00000
      3      -7.8159      1.00000
      4      -5.9409      1.00000
      5      -3.4870      1.00000
      6      -0.7539      1.00000
      7       2.4954      1.00000
      8       5.3101     -0.00000
      9       5.9757     -0.00000
     10       8.4882     -0.00000
     11       8.5515     -0.00000
     12      11.0064      0.00000
     13      11.0418      0.00000
     14      11.5441      0.00000
     15      11.6942      0.00000
     16      12.5776      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1192      1.00000
      2      -9.1870      1.00000
      3      -7.8159      1.00000
      4      -5.9409      1.00000
      5      -3.4870      1.00000
      6      -0.7539      1.00000
      7       2.4954      1.00000
      8       5.3101     -0.00000
      9       5.9757     -0.00000
     10       8.4882     -0.00000
     11       8.5515     -0.00000
     12      11.0064      0.00000
     13      11.0418      0.00000
     14      11.5439      0.00000
     15      11.6952      0.00000
     16      12.5510      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1276      1.00000
      2      -8.1929      1.00000
      3      -6.8166      1.00000
      4      -4.9366      1.00000
      5      -2.4696      1.00000
      6       0.2363      1.00000
      7       3.4236      0.01780
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3081     -0.00000
     11       7.9237     -0.00000
     12       8.9739      0.00000
     13       9.1717      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2783      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1276      1.00000
      2      -8.1929      1.00000
      3      -6.8166      1.00000
      4      -4.9366      1.00000
      5      -2.4696      1.00000
      6       0.2363      1.00000
      7       3.4236      0.01780
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3081     -0.00000
     11       7.9237     -0.00000
     12       8.9739      0.00000
     13       9.1718      0.00000
     14       9.5885      0.00000
     15       9.8199      0.00000
     16      10.2816      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1276      1.00000
      2      -8.1929      1.00000
      3      -6.8166      1.00000
      4      -4.9366      1.00000
      5      -2.4696      1.00000
      6       0.2363      1.00000
      7       3.4236      0.01780
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3081     -0.00000
     11       7.9237     -0.00000
     12       8.9739      0.00000
     13       9.1717      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2687      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1276      1.00000
      2      -8.1929      1.00000
      3      -6.8166      1.00000
      4      -4.9366      1.00000
      5      -2.4696      1.00000
      6       0.2363      1.00000
      7       3.4236      0.01780
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3081     -0.00000
     11       7.9237     -0.00000
     12       8.9739      0.00000
     13       9.1717      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2675      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1276      1.00000
      2      -8.1929      1.00000
      3      -6.8166      1.00000
      4      -4.9366      1.00000
      5      -2.4696      1.00000
      6       0.2363      1.00000
      7       3.4236      0.01780
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3081     -0.00000
     11       7.9237     -0.00000
     12       8.9739      0.00000
     13       9.1717      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2667      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1276      1.00000
      2      -8.1929      1.00000
      3      -6.8166      1.00000
      4      -4.9366      1.00000
      5      -2.4696      1.00000
      6       0.2363      1.00000
      7       3.4236      0.01780
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3081     -0.00000
     11       7.9237     -0.00000
     12       8.9739      0.00000
     13       9.1717      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2673      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6380      1.00000
      2      -6.6990      1.00000
      3      -5.3158      1.00000
      4      -3.4344      1.00000
      5      -0.9738      1.00000
      6       1.6262      1.00000
      7       3.2083      0.74633
      8       4.2296     -0.00000
      9       5.1246     -0.00000
     10       5.6157     -0.00000
     11       7.1764     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0364      0.00000
     16       9.6375      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6380      1.00000
      2      -6.6990      1.00000
      3      -5.3158      1.00000
      4      -3.4344      1.00000
      5      -0.9738      1.00000
      6       1.6262      1.00000
      7       3.2083      0.74633
      8       4.2296     -0.00000
      9       5.1246     -0.00000
     10       5.6157     -0.00000
     11       7.1764     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0364      0.00000
     16       9.6405      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6380      1.00000
      2      -6.6990      1.00000
      3      -5.3158      1.00000
      4      -3.4344      1.00000
      5      -0.9738      1.00000
      6       1.6262      1.00000
      7       3.2083      0.74634
      8       4.2296     -0.00000
      9       5.1246     -0.00000
     10       5.6157     -0.00000
     11       7.1764     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0364      0.00000
     16       9.6373      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6380      1.00000
      2      -6.6990      1.00000
      3      -5.3158      1.00000
      4      -3.4344      1.00000
      5      -0.9738      1.00000
      6       1.6262      1.00000
      7       3.2083      0.74633
      8       4.2296     -0.00000
      9       5.1246     -0.00000
     10       5.6157     -0.00000
     11       7.1764     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0365      0.00000
     16       9.6377      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6380      1.00000
      2      -6.6990      1.00000
      3      -5.3158      1.00000
      4      -3.4344      1.00000
      5      -0.9738      1.00000
      6       1.6262      1.00000
      7       3.2083      0.74634
      8       4.2296     -0.00000
      9       5.1246     -0.00000
     10       5.6157     -0.00000
     11       7.1764     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0364      0.00000
     16       9.6374      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6380      1.00000
      2      -6.6990      1.00000
      3      -5.3158      1.00000
      4      -3.4344      1.00000
      5      -0.9738      1.00000
      6       1.6262      1.00000
      7       3.2083      0.74633
      8       4.2296     -0.00000
      9       5.1246     -0.00000
     10       5.6157     -0.00000
     11       7.1764     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0364      0.00000
     16       9.6381      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6463      1.00000
      2      -4.7026      1.00000
      3      -3.3173      1.00000
      4      -1.4727      1.00000
      5      -0.2233      1.00000
      6       0.4744      1.00000
      7       1.3360      1.00000
      8       2.4215      1.00000
      9       3.7924     -0.00068
     10       4.1123     -0.00000
     11       6.2512     -0.00000
     12       6.7070     -0.00000
     13       7.7282     -0.00000
     14       8.4589     -0.00000
     15       8.9336      0.00000
     16       9.4280      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6463      1.00000
      2      -4.7026      1.00000
      3      -3.3173      1.00000
      4      -1.4727      1.00000
      5      -0.2233      1.00000
      6       0.4744      1.00000
      7       1.3360      1.00000
      8       2.4215      1.00000
      9       3.7924     -0.00068
     10       4.1123     -0.00000
     11       6.2512     -0.00000
     12       6.7070     -0.00000
     13       7.7283     -0.00000
     14       8.4591     -0.00000
     15       8.9368      0.00000
     16       9.6700      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6463      1.00000
      2      -4.7026      1.00000
      3      -3.3173      1.00000
      4      -1.4727      1.00000
      5      -0.2233      1.00000
      6       0.4744      1.00000
      7       1.3360      1.00000
      8       2.4215      1.00000
      9       3.7924     -0.00068
     10       4.1123     -0.00000
     11       6.2512     -0.00000
     12       6.7070     -0.00000
     13       7.7282     -0.00000
     14       8.4588     -0.00000
     15       8.9336      0.00000
     16       9.4033      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6463      1.00000
      2      -4.7026      1.00000
      3      -3.3173      1.00000
      4      -1.4727      1.00000
      5      -0.2233      1.00000
      6       0.4744      1.00000
      7       1.3360      1.00000
      8       2.4215      1.00000
      9       3.7924     -0.00068
     10       4.1123     -0.00000
     11       6.2512     -0.00000
     12       6.7070     -0.00000
     13       7.7282     -0.00000
     14       8.4588     -0.00000
     15       8.9336      0.00000
     16       9.4000      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6463      1.00000
      2      -4.7026      1.00000
      3      -3.3173      1.00000
      4      -1.4727      1.00000
      5      -0.2233      1.00000
      6       0.4744      1.00000
      7       1.3360      1.00000
      8       2.4215      1.00000
      9       3.7924     -0.00068
     10       4.1123     -0.00000
     11       6.2512     -0.00000
     12       6.7070     -0.00000
     13       7.7283     -0.00000
     14       8.4588     -0.00000
     15       8.9336      0.00000
     16       9.4376      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6463      1.00000
      2      -4.7026      1.00000
      3      -3.3173      1.00000
      4      -1.4727      1.00000
      5      -0.2233      1.00000
      6       0.4744      1.00000
      7       1.3360      1.00000
      8       2.4215      1.00000
      9       3.7924     -0.00068
     10       4.1123     -0.00000
     11       6.2512     -0.00000
     12       6.7070     -0.00000
     13       7.7282     -0.00000
     14       8.4589     -0.00000
     15       8.9338      0.00000
     16       9.6544      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1678      1.00000
      2      -3.1388      1.00000
      3      -2.2241      1.00000
      4      -2.2116      1.00000
      5      -1.0758      1.00000
      6      -0.6803      1.00000
      7       0.8421      1.00000
      8       1.6006      1.00000
      9       3.5848     -0.02413
     10       3.7328     -0.00253
     11       5.8348     -0.00000
     12       6.2188     -0.00000
     13       7.3996     -0.00000
     14       8.1807     -0.00000
     15       8.9997      0.00000
     16       9.2894      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1678      1.00000
      2      -3.1388      1.00000
      3      -2.2241      1.00000
      4      -2.2116      1.00000
      5      -1.0758      1.00000
      6      -0.6803      1.00000
      7       0.8421      1.00000
      8       1.6006      1.00000
      9       3.5848     -0.02413
     10       3.7328     -0.00253
     11       5.8348     -0.00000
     12       6.2188     -0.00000
     13       7.3996     -0.00000
     14       8.1807     -0.00000
     15       8.9995      0.00000
     16       9.2889      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1678      1.00000
      2      -3.1388      1.00000
      3      -2.2241      1.00000
      4      -2.2116      1.00000
      5      -1.0758      1.00000
      6      -0.6803      1.00000
      7       0.8421      1.00000
      8       1.6006      1.00000
      9       3.5848     -0.02413
     10       3.7328     -0.00253
     11       5.8348     -0.00000
     12       6.2188     -0.00000
     13       7.3996     -0.00000
     14       8.1807     -0.00000
     15       8.9995      0.00000
     16       9.2880      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8863      1.00000
      2      -6.9483      1.00000
      3      -5.5661      1.00000
      4      -3.6843      1.00000
      5      -1.2171      1.00000
      6       1.4359      1.00000
      7       4.3263     -0.00000
      8       5.4886     -0.00000
      9       5.8770     -0.00000
     10       6.5019     -0.00000
     11       6.7981     -0.00000
     12       7.3093     -0.00000
     13       7.7821     -0.00000
     14       7.8897     -0.00000
     15       8.0286     -0.00000
     16       9.6642      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8863      1.00000
      2      -6.9483      1.00000
      3      -5.5661      1.00000
      4      -3.6843      1.00000
      5      -1.2171      1.00000
      6       1.4359      1.00000
      7       4.3263     -0.00000
      8       5.4886     -0.00000
      9       5.8770     -0.00000
     10       6.5019     -0.00000
     11       6.7981     -0.00000
     12       7.3093     -0.00000
     13       7.7821     -0.00000
     14       7.8897     -0.00000
     15       8.0286     -0.00000
     16       9.6456      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8863      1.00000
      2      -6.9483      1.00000
      3      -5.5661      1.00000
      4      -3.6843      1.00000
      5      -1.2171      1.00000
      6       1.4359      1.00000
      7       4.3263     -0.00000
      8       5.4886     -0.00000
      9       5.8770     -0.00000
     10       6.5019     -0.00000
     11       6.7981     -0.00000
     12       7.3093     -0.00000
     13       7.7821     -0.00000
     14       7.8897     -0.00000
     15       8.0286     -0.00000
     16       9.4536      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1439      1.00000
      2      -5.2021      1.00000
      3      -3.8150      1.00000
      4      -1.9475      1.00000
      5       0.4324      1.00000
      6       1.9470      1.00000
      7       2.7866      1.00168
      8       3.5257     -0.03502
      9       4.4462     -0.00000
     10       4.6352     -0.00000
     11       5.5032     -0.00000
     12       6.0795     -0.00000
     13       6.6402     -0.00000
     14       7.1711     -0.00000
     15       8.4624     -0.00000
     16       8.8317      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1439      1.00000
      2      -5.2021      1.00000
      3      -3.8150      1.00000
      4      -1.9475      1.00000
      5       0.4324      1.00000
      6       1.9470      1.00000
      7       2.7866      1.00168
      8       3.5257     -0.03502
      9       4.4462     -0.00000
     10       4.6352     -0.00000
     11       5.5032     -0.00000
     12       6.0795     -0.00000
     13       6.6402     -0.00000
     14       7.1711     -0.00000
     15       8.5093     -0.00000
     16       9.0055      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1439      1.00000
      2      -5.2021      1.00000
      3      -3.8150      1.00000
      4      -1.9475      1.00000
      5       0.4324      1.00000
      6       1.9470      1.00000
      7       2.7866      1.00168
      8       3.5257     -0.03502
      9       4.4462     -0.00000
     10       4.6352     -0.00000
     11       5.5032     -0.00000
     12       6.0795     -0.00000
     13       6.6402     -0.00000
     14       7.1711     -0.00000
     15       8.4761     -0.00000
     16       8.8683      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1439      1.00000
      2      -5.2021      1.00000
      3      -3.8150      1.00000
      4      -1.9475      1.00000
      5       0.4324      1.00000
      6       1.9470      1.00000
      7       2.7866      1.00168
      8       3.5257     -0.03502
      9       4.4462     -0.00000
     10       4.6352     -0.00000
     11       5.5032     -0.00000
     12       6.0795     -0.00000
     13       6.6402     -0.00000
     14       7.1711     -0.00000
     15       8.4623     -0.00000
     16       8.8296      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1439      1.00000
      2      -5.2021      1.00000
      3      -3.8150      1.00000
      4      -1.9475      1.00000
      5       0.4324      1.00000
      6       1.9470      1.00000
      7       2.7866      1.00168
      8       3.5257     -0.03502
      9       4.4462     -0.00000
     10       4.6352     -0.00000
     11       5.5032     -0.00000
     12       6.0795     -0.00000
     13       6.6402     -0.00000
     14       7.1711     -0.00000
     15       8.4667     -0.00000
     16       8.9679      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1439      1.00000
      2      -5.2021      1.00000
      3      -3.8150      1.00000
      4      -1.9475      1.00000
      5       0.4324      1.00000
      6       1.9470      1.00000
      7       2.7866      1.00168
      8       3.5257     -0.03502
      9       4.4462     -0.00000
     10       4.6352     -0.00000
     11       5.5032     -0.00000
     12       6.0795     -0.00000
     13       6.6402     -0.00000
     14       7.1711     -0.00000
     15       8.5243     -0.00000
     16       8.8811      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8972      1.00000
      2      -2.9574      1.00000
      3      -1.5910      1.00000
      4      -1.1649      1.00000
      5      -0.3300      1.00000
      6       0.2008      1.00000
      7       1.3168      1.00000
      8       2.8107      1.00276
      9       3.1882      0.81438
     10       4.1150     -0.00000
     11       4.8271     -0.00000
     12       5.6174     -0.00000
     13       5.8908     -0.00000
     14       6.7871     -0.00000
     15       7.9206     -0.00000
     16       8.2930     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8972      1.00000
      2      -2.9574      1.00000
      3      -1.5910      1.00000
      4      -1.1649      1.00000
      5      -0.3300      1.00000
      6       0.2008      1.00000
      7       1.3168      1.00000
      8       2.8107      1.00276
      9       3.1882      0.81438
     10       4.1150     -0.00000
     11       4.8271     -0.00000
     12       5.6174     -0.00000
     13       5.8908     -0.00000
     14       6.7871     -0.00000
     15       7.9206     -0.00000
     16       8.3525     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8972      1.00000
      2      -2.9574      1.00000
      3      -1.5910      1.00000
      4      -1.1649      1.00000
      5      -0.3300      1.00000
      6       0.2008      1.00000
      7       1.3168      1.00000
      8       2.8107      1.00276
      9       3.1882      0.81437
     10       4.1150     -0.00000
     11       4.8271     -0.00000
     12       5.6174     -0.00000
     13       5.8908     -0.00000
     14       6.7871     -0.00000
     15       7.9204     -0.00000
     16       8.3093     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8972      1.00000
      2      -2.9574      1.00000
      3      -1.5910      1.00000
      4      -1.1649      1.00000
      5      -0.3300      1.00000
      6       0.2008      1.00000
      7       1.3168      1.00000
      8       2.8107      1.00276
      9       3.1882      0.81437
     10       4.1150     -0.00000
     11       4.8271     -0.00000
     12       5.6174     -0.00000
     13       5.8908     -0.00000
     14       6.7871     -0.00000
     15       7.9209     -0.00000
     16       8.4008     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8972      1.00000
      2      -2.9574      1.00000
      3      -1.5910      1.00000
      4      -1.1649      1.00000
      5      -0.3300      1.00000
      6       0.2008      1.00000
      7       1.3168      1.00000
      8       2.8107      1.00276
      9       3.1882      0.81437
     10       4.1150     -0.00000
     11       4.8271     -0.00000
     12       5.6174     -0.00000
     13       5.8908     -0.00000
     14       6.7871     -0.00000
     15       7.9207     -0.00000
     16       8.3445     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8972      1.00000
      2      -2.9574      1.00000
      3      -1.5910      1.00000
      4      -1.1649      1.00000
      5      -0.3300      1.00000
      6       0.2008      1.00000
      7       1.3168      1.00000
      8       2.8107      1.00276
      9       3.1882      0.81438
     10       4.1150     -0.00000
     11       4.8271     -0.00000
     12       5.6174     -0.00000
     13       5.8908     -0.00000
     14       6.7871     -0.00000
     15       7.9256     -0.00000
     16       8.3649     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1452      1.00000
      2      -3.2054      1.00000
      3      -1.8272      1.00000
      4      -0.0413      1.00000
      5       1.2472      1.00000
      6       1.2587      1.00000
      7       1.7584      1.00000
      8       2.1842      1.00000
      9       2.9226      1.01704
     10       3.4444     -0.00738
     11       4.2071     -0.00000
     12       5.3050     -0.00000
     13       5.3722     -0.00000
     14       6.0361     -0.00000
     15       7.8653     -0.00000
     16       7.9236     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1452      1.00000
      2      -3.2054      1.00000
      3      -1.8272      1.00000
      4      -0.0413      1.00000
      5       1.2472      1.00000
      6       1.2587      1.00000
      7       1.7584      1.00000
      8       2.1842      1.00000
      9       2.9226      1.01704
     10       3.4444     -0.00738
     11       4.2071     -0.00000
     12       5.3050     -0.00000
     13       5.3722     -0.00000
     14       6.0361     -0.00000
     15       7.8542     -0.00000
     16       7.9156     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1452      1.00000
      2      -3.2054      1.00000
      3      -1.8272      1.00000
      4      -0.0413      1.00000
      5       1.2472      1.00000
      6       1.2587      1.00000
      7       1.7584      1.00000
      8       2.1842      1.00000
      9       2.9226      1.01704
     10       3.4444     -0.00738
     11       4.2071     -0.00000
     12       5.3050     -0.00000
     13       5.3722     -0.00000
     14       6.0361     -0.00000
     15       7.8650     -0.00000
     16       7.9160     -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      -0.7506      1.00000
      4      -0.7225      1.00000
      5       0.3741      1.00000
      6       0.7456      1.00000
      7       1.0473      1.00000
      8       1.7854      1.00000
      9       2.3357      1.00000
     10       2.6003      1.00001
     11       3.9185     -0.00002
     12       5.2050     -0.00000
     13       5.4248     -0.00000
     14       5.6169     -0.00000
     15       7.3056     -0.00000
     16       7.6669     -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      -0.7506      1.00000
      4      -0.7225      1.00000
      5       0.3741      1.00000
      6       0.7456      1.00000
      7       1.0473      1.00000
      8       1.7854      1.00000
      9       2.3357      1.00000
     10       2.6003      1.00001
     11       3.9185     -0.00002
     12       5.2050     -0.00000
     13       5.4248     -0.00000
     14       5.6168     -0.00000
     15       7.3055     -0.00000
     16       7.6331     -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      -0.7506      1.00000
      4      -0.7225      1.00000
      5       0.3741      1.00000
      6       0.7456      1.00000
      7       1.0473      1.00000
      8       1.7854      1.00000
      9       2.3357      1.00000
     10       2.6003      1.00001
     11       3.9185     -0.00002
     12       5.2050     -0.00000
     13       5.4248     -0.00000
     14       5.6168     -0.00000
     15       7.3053     -0.00000
     16       7.6389     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.063  13.763  -0.000  -0.002  -0.000  -0.000  -0.006   0.000
 13.763  23.488  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
 -0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.758   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 pseudopotential strength for first ion, spin component:           2
  8.063  13.763   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.763  23.488   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
116.318 -62.126   0.000  -0.066  -0.000  -0.000  -0.025   0.000
-62.126  33.182  -0.000   0.027   0.000   0.000   0.015  -0.000
  0.000  -0.000   2.119  -0.000  -0.000  -0.328   0.000   0.000
 -0.066   0.027  -0.000   1.654   0.000   0.000  -0.254  -0.000
 -0.000   0.000  -0.000   0.000   2.119   0.000  -0.000  -0.328
 -0.000   0.000  -0.328   0.000   0.000   0.051  -0.000  -0.000
 -0.025   0.015   0.000  -0.254  -0.000  -0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.328  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -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      0.0009: real time      0.0009
    FORHF :  cpu time    196.6897: real time    197.4256
    FORNL :  cpu time      0.0788: real time      0.0790
    FORCOR:  cpu time      1.1800: real time      1.1827
    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
 -----------------------------------------------------------------------------------------------
   -.210E-05 0.367E-05 0.183E+03   0.505E-13 0.258E-13 -.182E+03   0.267E-05 -.492E-05 -.124E+01
   0.244E-05 0.109E-05 0.913E+02   -.424E-14 0.417E-14 -.915E+02   -.436E-05 -.156E-05 0.354E+00
   -.209E-05 -.412E-06 0.181E+00   -.139E-12 -.847E-13 -.101E+00   0.409E-05 0.124E-05 -.175E+00
   0.425E-05 0.773E-06 -.929E+02   0.138E-12 0.829E-13 0.929E+02   -.583E-05 -.555E-06 0.530E-01
   -.401E-05 0.412E-05 -.182E+03   -.403E-13 -.248E-13 0.181E+03   0.452E-05 -.573E-05 0.977E+00
 -----------------------------------------------------------------------------------------------
   -.171E-05 0.973E-05 0.180E-01   0.439E-14 0.346E-14 0.000E+00   0.108E-05 -.115E-04 -.311E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000001     -0.086932
      0.00000      0.00000      2.33311        -0.000002     -0.000000      0.186899
      1.42873      0.82488      4.66621         0.000002      0.000001     -0.087329
      2.85746      1.64976      6.96754        -0.000001      0.000001     -0.005045
      0.00000      0.00000      9.34948         0.000001     -0.000001     -0.007593
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000002     -0.013720


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88666664 eV

  energy  without entropy=      -13.88591071  energy(sigma->0) =      -13.88641467
 
 d Force = 0.1722687E-06[-0.629E-07, 0.407E-06]  d Energy =-0.3290395E-06 0.501E-06
 d Force =-0.2647075E-03[-0.265E-03,-0.265E-03]  d Ewald  =-0.2647075E-03 0.568E-13


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


    POTLOK:  cpu time      1.1901: real time      1.1929


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




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


    WAVPRE:  cpu time      0.0034: real time      0.0628
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0513: real time      0.0515
    POTLOK:  cpu time      1.1917: real time      1.1945
    EDDIAG:  cpu time    255.7824: real time    256.7931
    CHARGE:  cpu time      0.1107: real time      0.1111
 writing wavefunctions
     LOOP+:  cpu time   3024.1260: real time   3036.2964


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


    POTLOK:  cpu time      0.4192: real time      0.4206
    SETDIJ:  cpu time      0.7719: real time      0.7733
    TRIAL :  cpu time    255.4343: real time    256.4116
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1104: real time      0.1108
    --------------------------------------------
      LOOP:  cpu time    256.7402: real time    257.8015

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5331318E-03  (-0.2433135E-02)
 number of electron      15.0000000 magnetization      -0.0000001
 augmentation part       -0.0011411 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45376203
  -Hartree energ DENC   =      -705.04749136
  -exchange      EXHF   =        33.32113965
  -V(xc)+E(xc)   XCENC  =       -83.53637320
  PAW double counting   =    101717.11083677  -101616.15727118
  entropy T*S    EENTRO =        -0.00074210
  eigenvalues    EBANDS =       -34.61134562
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88612503 eV

  energy without entropy =      -13.88538293  energy(sigma->0) =      -13.88587767
  exchange ACFDT corr.  =        -0.00326321  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4212: real time      0.4226
    SETDIJ:  cpu time      0.7688: real time      0.7701
    TRIAL :  cpu time    254.6838: real time    255.6603
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1115: real time      0.1119
    --------------------------------------------
      LOOP:  cpu time    255.9879: real time    256.9676

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2996578E-03  (-0.2202446E-02)
 number of electron      15.0000000 magnetization      -0.0000001
 augmentation part       -0.0011411 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45376203
  -Hartree energ DENC   =      -705.07779572
  -exchange      EXHF   =        33.32129976
  -V(xc)+E(xc)   XCENC  =       -83.53633762
  PAW double counting   =    101717.92698023  -101616.97341964
  entropy T*S    EENTRO =        -0.00076014
  eigenvalues    EBANDS =       -34.58095655
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88582538 eV

  energy without entropy =      -13.88506524  energy(sigma->0) =      -13.88557200
  exchange ACFDT corr.  =        -0.00325084  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4215: real time      0.4227
    SETDIJ:  cpu time      0.7681: real time      0.7695
    TRIAL :  cpu time    255.5417: real time    256.5270
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1113: real time      0.1117
    --------------------------------------------
      LOOP:  cpu time    256.8452: real time    257.8335

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7616884E-03  (-0.6866600E-05)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0011412 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45376203
  -Hartree energ DENC   =      -705.05392122
  -exchange      EXHF   =        33.32117323
  -V(xc)+E(xc)   XCENC  =       -83.53636670
  PAW double counting   =    101717.18234643  -101616.22878536
  entropy T*S    EENTRO =        -0.00075958
  eigenvalues    EBANDS =       -34.60541959
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88658706 eV

  energy without entropy =      -13.88582749  energy(sigma->0) =      -13.88633387
  exchange ACFDT corr.  =        -0.00326005  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4218: real time      0.4232
    SETDIJ:  cpu time      0.7696: real time      0.7709
    TRIAL :  cpu time    256.3403: real time    257.3324
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1115: real time      0.1119
    --------------------------------------------
      LOOP:  cpu time    257.6458: real time    258.6410

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6592090E-05  (-0.3341907E-03)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0011414 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45376203
  -Hartree energ DENC   =      -705.05491558
  -exchange      EXHF   =        33.32117492
  -V(xc)+E(xc)   XCENC  =       -83.53636627
  PAW double counting   =    101717.06477807  -101616.11121530
  entropy T*S    EENTRO =        -0.00075036
  eigenvalues    EBANDS =       -34.60443619
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88659366 eV

  energy without entropy =      -13.88584329  energy(sigma->0) =      -13.88634353
  exchange ACFDT corr.  =        -0.00325980  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4212: real time      0.4226
    SETDIJ:  cpu time      0.7698: real time      0.7711
    TRIAL :  cpu time    256.0998: real time    257.0894
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1114: real time      0.1118
    --------------------------------------------
      LOOP:  cpu time    257.4047: real time    258.3975

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4415829E-04  (-0.3093017E-03)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0011413 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45376203
  -Hartree energ DENC   =      -705.06671454
  -exchange      EXHF   =        33.32123400
  -V(xc)+E(xc)   XCENC  =       -83.53635255
  PAW double counting   =    101717.30173576  -101616.34816273
  entropy T*S    EENTRO =        -0.00075704
  eigenvalues    EBANDS =       -34.59268534
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88654950 eV

  energy without entropy =      -13.88579246  energy(sigma->0) =      -13.88629715
  exchange ACFDT corr.  =        -0.00325530  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4210: real time      0.4224
    SETDIJ:  cpu time      0.7688: real time      0.7702
    TRIAL :  cpu time    256.4517: real time    257.4443
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1115: real time      0.1119
    --------------------------------------------
      LOOP:  cpu time    257.7556: real time    258.7513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1065947E-03  (-0.1177914E-05)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0011412 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45376203
  -Hartree energ DENC   =      -705.05803929
  -exchange      EXHF   =        33.32118973
  -V(xc)+E(xc)   XCENC  =       -83.53636313
  PAW double counting   =    101717.09541925  -101616.14183679
  entropy T*S    EENTRO =        -0.00075703
  eigenvalues    EBANDS =       -34.60141511
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88665609 eV

  energy without entropy =      -13.88589906  energy(sigma->0) =      -13.88640375
  exchange ACFDT corr.  =        -0.00325854  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4213: real time      0.4228
    SETDIJ:  cpu time      0.7703: real time      0.7717
    TRIAL :  cpu time    255.1407: real time    256.1364
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1111: real time      0.1115
    --------------------------------------------
      LOOP:  cpu time    256.4461: real time    257.4450

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1137956E-05  (-0.4673306E-04)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0011411 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45376203
  -Hartree energ DENC   =      -705.05782503
  -exchange      EXHF   =        33.32119000
  -V(xc)+E(xc)   XCENC  =       -83.53636311
  PAW double counting   =    101717.25531914  -101616.30173643
  entropy T*S    EENTRO =        -0.00075367
  eigenvalues    EBANDS =       -34.60163104
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88665723 eV

  energy without entropy =      -13.88590356  energy(sigma->0) =      -13.88640601
  exchange ACFDT corr.  =        -0.00325853  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4214: real time      0.4229
    SETDIJ:  cpu time      0.7693: real time      0.7706
    TRIAL :  cpu time    255.2959: real time    256.2799
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1109: real time      0.1113
    --------------------------------------------
      LOOP:  cpu time    256.6002: real time    257.5873

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6209985E-05  (-0.4337567E-04)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0011410 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45376203
  -Hartree energ DENC   =      -705.06206457
  -exchange      EXHF   =        33.32121239
  -V(xc)+E(xc)   XCENC  =       -83.53635754
  PAW double counting   =    101717.59840877  -101616.64484049
  entropy T*S    EENTRO =        -0.00075611
  eigenvalues    EBANDS =       -34.59740219
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88665102 eV

  energy without entropy =      -13.88589491  energy(sigma->0) =      -13.88639898
  exchange ACFDT corr.  =        -0.00325688  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4220: real time      0.4235
    SETDIJ:  cpu time      0.7689: real time      0.7703
    TRIAL :  cpu time    256.1670: real time    257.1652
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1105: real time      0.1109
    --------------------------------------------
      LOOP:  cpu time    257.4711: real time    258.4725

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1496353E-04  (-0.1637765E-06)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0011409 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45376203
  -Hartree energ DENC   =      -705.05924699
  -exchange      EXHF   =        33.32119852
  -V(xc)+E(xc)   XCENC  =       -83.53636082
  PAW double counting   =    101717.67105400  -101616.71747612
  entropy T*S    EENTRO =        -0.00075610
  eigenvalues    EBANDS =       -34.60022474
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88666598 eV

  energy without entropy =      -13.88590989  energy(sigma->0) =      -13.88641395
  exchange ACFDT corr.  =        -0.00325808  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4217: real time      0.4231
    SETDIJ:  cpu time      0.7683: real time      0.7697
    TRIAL :  cpu time    256.4336: real time    257.4336
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    257.2251: real time    258.2185
    CHARGE:  cpu time      0.1104: real time      0.1108
    --------------------------------------------
      LOOP:  cpu time    514.9619: real time    516.9584

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1562759E-06  (-0.6571422E-05)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0011408 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45376203
  -Hartree energ DENC   =      -705.05934713
  -exchange      EXHF   =        33.32120757
  -V(xc)+E(xc)   XCENC  =       -83.53636048
  PAW double counting   =    101717.83968811  -101616.88611040
  entropy T*S    EENTRO =        -0.00075489
  eigenvalues    EBANDS =       -34.60012607
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88666614 eV

  energy without entropy =      -13.88591125  energy(sigma->0) =      -13.88641451
  exchange ACFDT corr.  =        -0.00325807  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0499


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8004       2 -69.7090       3 -69.7648       4 -69.6996       5 -69.8173
 
 
 
 E-fermi :   3.2694     XC(G=0):  -5.1132     alpha+bet : -8.9779

 Fermi energy:         3.2694287697

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8628      1.00000
      2      -9.9326      1.00000
      3      -8.5640      1.00000
      4      -6.6950      1.00000
      5      -4.2558      1.00000
      6      -1.5051      1.00000
      7       1.7448      1.00000
      8       4.6670     -0.00000
      9       5.3559     -0.00000
     10       7.9085     -0.00000
     11       8.0013     -0.00000
     12      11.8868      0.00000
     13      12.2013      0.00000
     14      16.0812      0.00000
     15      16.1226      0.00000
     16      16.1622      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6151      1.00000
      2      -9.6842      1.00000
      3      -8.3144      1.00000
      4      -6.4436      1.00000
      5      -3.9991      1.00000
      6      -1.2542      1.00000
      7       1.9992      1.00000
      8       4.8850     -0.00000
      9       5.5636     -0.00000
     10       8.1081     -0.00000
     11       8.1970     -0.00000
     12      12.0258      0.00000
     13      12.3032      0.00000
     14      12.8438      0.00000
     15      13.6100      0.00000
     16      14.2005      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6151      1.00000
      2      -9.6842      1.00000
      3      -8.3144      1.00000
      4      -6.4436      1.00000
      5      -3.9991      1.00000
      6      -1.2542      1.00000
      7       1.9992      1.00000
      8       4.8850     -0.00000
      9       5.5636     -0.00000
     10       8.1081     -0.00000
     11       8.1970     -0.00000
     12      12.0258      0.00000
     13      12.3032      0.00000
     14      12.8438      0.00000
     15      13.6100      0.00000
     16      14.2226      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6151      1.00000
      2      -9.6842      1.00000
      3      -8.3144      1.00000
      4      -6.4436      1.00000
      5      -3.9991      1.00000
      6      -1.2542      1.00000
      7       1.9992      1.00000
      8       4.8850     -0.00000
      9       5.5636     -0.00000
     10       8.1081     -0.00000
     11       8.1970     -0.00000
     12      12.0258      0.00000
     13      12.3032      0.00000
     14      12.8438      0.00000
     15      13.6101      0.00000
     16      14.4288      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8717      1.00000
      2      -8.9391      1.00000
      3      -7.5653      1.00000
      4      -5.6898      1.00000
      5      -3.2318      1.00000
      6      -0.5050      1.00000
      7       2.7355      1.00053
      8       5.5100     -0.00000
      9       6.1776     -0.00000
     10       8.3970     -0.00000
     11       8.7438      0.00000
     12       9.2868      0.00000
     13       9.7403      0.00000
     14      10.8159      0.00000
     15      12.2899      0.00000
     16      12.6316      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8717      1.00000
      2      -8.9391      1.00000
      3      -7.5653      1.00000
      4      -5.6898      1.00000
      5      -3.2318      1.00000
      6      -0.5050      1.00000
      7       2.7355      1.00053
      8       5.5100     -0.00000
      9       6.1776     -0.00000
     10       8.3970     -0.00000
     11       8.7438      0.00000
     12       9.2868      0.00000
     13       9.7403      0.00000
     14      10.8159      0.00000
     15      12.3930      0.00000
     16      12.6364      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8717      1.00000
      2      -8.9391      1.00000
      3      -7.5653      1.00000
      4      -5.6898      1.00000
      5      -3.2318      1.00000
      6      -0.5050      1.00000
      7       2.7355      1.00053
      8       5.5100     -0.00000
      9       6.1776     -0.00000
     10       8.3970     -0.00000
     11       8.7438      0.00000
     12       9.2868      0.00000
     13       9.7403      0.00000
     14      10.8159      0.00000
     15      12.2893      0.00000
     16      12.6298      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6319      1.00000
      2      -7.6958      1.00000
      3      -6.3157      1.00000
      4      -4.4349      1.00000
      5      -1.9655      1.00000
      6       0.7180      1.00000
      7       3.7485     -0.00182
      8       5.0376     -0.00000
      9       5.9731     -0.00000
     10       6.7151     -0.00000
     11       7.1842     -0.00000
     12       7.3339     -0.00000
     13       8.8195      0.00000
     14       9.7179      0.00000
     15       9.9618      0.00000
     16      11.2282      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6319      1.00000
      2      -7.6958      1.00000
      3      -6.3157      1.00000
      4      -4.4349      1.00000
      5      -1.9655      1.00000
      6       0.7180      1.00000
      7       3.7485     -0.00182
      8       5.0376     -0.00000
      9       5.9731     -0.00000
     10       6.7151     -0.00000
     11       7.1842     -0.00000
     12       7.3339     -0.00000
     13       8.8195      0.00000
     14       9.7179      0.00000
     15       9.9618      0.00000
     16      10.8686      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6319      1.00000
      2      -7.6958      1.00000
      3      -6.3157      1.00000
      4      -4.4349      1.00000
      5      -1.9655      1.00000
      6       0.7180      1.00000
      7       3.7485     -0.00182
      8       5.0376     -0.00000
      9       5.9731     -0.00000
     10       6.7151     -0.00000
     11       7.1842     -0.00000
     12       7.3339     -0.00000
     13       8.8195      0.00000
     14       9.7179      0.00000
     15       9.9618      0.00000
     16      10.8686      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8926      1.00000
      2      -5.9513      1.00000
      3      -4.5643      1.00000
      4      -2.6890      1.00000
      5      -0.2822      1.00000
      6       1.2203      1.00000
      7       2.1080      1.00000
      8       2.8689      1.00797
      9       3.7841     -0.00084
     10       5.4807     -0.00000
     11       5.7054     -0.00000
     12       7.7210     -0.00000
     13       8.1956     -0.00000
     14       8.6818     -0.00000
     15       9.9684      0.00000
     16      10.9820      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8926      1.00000
      2      -5.9513      1.00000
      3      -4.5643      1.00000
      4      -2.6890      1.00000
      5      -0.2822      1.00000
      6       1.2203      1.00000
      7       2.1080      1.00000
      8       2.8689      1.00797
      9       3.7841     -0.00084
     10       5.4807     -0.00000
     11       5.7054     -0.00000
     12       7.7210     -0.00000
     13       8.1956     -0.00000
     14       8.6818     -0.00000
     15       9.9681      0.00000
     16      10.9509      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8926      1.00000
      2      -5.9513      1.00000
      3      -4.5643      1.00000
      4      -2.6890      1.00000
      5      -0.2822      1.00000
      6       1.2203      1.00000
      7       2.1080      1.00000
      8       2.8689      1.00797
      9       3.7841     -0.00084
     10       5.4807     -0.00000
     11       5.7054     -0.00000
     12       7.7210     -0.00000
     13       8.1956     -0.00000
     14       8.6818     -0.00000
     15       9.9680      0.00000
     16      10.9075      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6500      1.00000
      2      -3.7057      1.00000
      3      -2.3323      1.00000
      4      -1.9166      1.00000
      5      -1.0631      1.00000
      6      -0.5162      1.00000
      7       0.5912      1.00000
      8       2.1860      1.00000
      9       2.5967      1.00001
     10       4.6597     -0.00000
     11       4.8752     -0.00000
     12       7.1638     -0.00000
     13       7.6291     -0.00000
     14       9.7776      0.00000
     15       9.9905      0.00000
     16      10.5010      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6500      1.00000
      2      -3.7057      1.00000
      3      -2.3323      1.00000
      4      -1.9166      1.00000
      5      -1.0631      1.00000
      6      -0.5162      1.00000
      7       0.5912      1.00000
      8       2.1860      1.00000
      9       2.5967      1.00001
     10       4.6597     -0.00000
     11       4.8752     -0.00000
     12       7.1638     -0.00000
     13       7.6291     -0.00000
     14       9.7775      0.00000
     15       9.9911      0.00000
     16      10.5068      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6500      1.00000
      2      -3.7057      1.00000
      3      -2.3323      1.00000
      4      -1.9166      1.00000
      5      -1.0631      1.00000
      6      -0.5162      1.00000
      7       0.5912      1.00000
      8       2.1860      1.00000
      9       2.5967      1.00001
     10       4.6597     -0.00000
     11       4.8752     -0.00000
     12       7.1638     -0.00000
     13       7.6291     -0.00000
     14       9.7775      0.00000
     15       9.9893      0.00000
     16      10.5064      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1195      1.00000
      2      -9.1875      1.00000
      3      -7.8151      1.00000
      4      -5.9410      1.00000
      5      -3.4871      1.00000
      6      -0.7540      1.00000
      7       2.4954      1.00000
      8       5.3103     -0.00000
      9       5.9757     -0.00000
     10       8.4881     -0.00000
     11       8.5516     -0.00000
     12      11.0060      0.00000
     13      11.0416      0.00000
     14      11.5432      0.00000
     15      11.6930      0.00000
     16      12.6013      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1195      1.00000
      2      -9.1875      1.00000
      3      -7.8151      1.00000
      4      -5.9410      1.00000
      5      -3.4871      1.00000
      6      -0.7540      1.00000
      7       2.4954      1.00000
      8       5.3103     -0.00000
      9       5.9757     -0.00000
     10       8.4881     -0.00000
     11       8.5516     -0.00000
     12      11.0060      0.00000
     13      11.0416      0.00000
     14      11.5434      0.00000
     15      11.6938      0.00000
     16      12.5674      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1195      1.00000
      2      -9.1875      1.00000
      3      -7.8151      1.00000
      4      -5.9410      1.00000
      5      -3.4871      1.00000
      6      -0.7540      1.00000
      7       2.4954      1.00000
      8       5.3103     -0.00000
      9       5.9757     -0.00000
     10       8.4881     -0.00000
     11       8.5516     -0.00000
     12      11.0060      0.00000
     13      11.0416      0.00000
     14      11.5435      0.00000
     15      11.6964      0.00000
     16      12.5864      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1280      1.00000
      2      -8.1934      1.00000
      3      -6.8158      1.00000
      4      -4.9367      1.00000
      5      -2.4697      1.00000
      6       0.2362      1.00000
      7       3.4236      0.01780
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3079     -0.00000
     11       7.9231     -0.00000
     12       8.9741      0.00000
     13       9.1721      0.00000
     14       9.5884      0.00000
     15       9.8199      0.00000
     16      10.2663      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1280      1.00000
      2      -8.1934      1.00000
      3      -6.8158      1.00000
      4      -4.9367      1.00000
      5      -2.4697      1.00000
      6       0.2362      1.00000
      7       3.4236      0.01780
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3079     -0.00000
     11       7.9231     -0.00000
     12       8.9741      0.00000
     13       9.1721      0.00000
     14       9.5885      0.00000
     15       9.8199      0.00000
     16      10.2664      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1280      1.00000
      2      -8.1934      1.00000
      3      -6.8158      1.00000
      4      -4.9367      1.00000
      5      -2.4697      1.00000
      6       0.2362      1.00000
      7       3.4236      0.01780
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3079     -0.00000
     11       7.9231     -0.00000
     12       8.9741      0.00000
     13       9.1721      0.00000
     14       9.5884      0.00000
     15       9.8199      0.00000
     16      10.2670      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1280      1.00000
      2      -8.1934      1.00000
      3      -6.8158      1.00000
      4      -4.9367      1.00000
      5      -2.4697      1.00000
      6       0.2362      1.00000
      7       3.4236      0.01780
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3079     -0.00000
     11       7.9231     -0.00000
     12       8.9741      0.00000
     13       9.1721      0.00000
     14       9.5884      0.00000
     15       9.8199      0.00000
     16      10.2662      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1280      1.00000
      2      -8.1934      1.00000
      3      -6.8158      1.00000
      4      -4.9367      1.00000
      5      -2.4697      1.00000
      6       0.2362      1.00000
      7       3.4236      0.01780
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3079     -0.00000
     11       7.9231     -0.00000
     12       8.9741      0.00000
     13       9.1721      0.00000
     14       9.5885      0.00000
     15       9.8199      0.00000
     16      10.2676      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1280      1.00000
      2      -8.1934      1.00000
      3      -6.8158      1.00000
      4      -4.9367      1.00000
      5      -2.4697      1.00000
      6       0.2362      1.00000
      7       3.4236      0.01780
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3079     -0.00000
     11       7.9231     -0.00000
     12       8.9741      0.00000
     13       9.1721      0.00000
     14       9.5884      0.00000
     15       9.8199      0.00000
     16      10.2663      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6384      1.00000
      2      -6.6996      1.00000
      3      -5.3149      1.00000
      4      -3.4345      1.00000
      5      -0.9739      1.00000
      6       1.6261      1.00000
      7       3.2080      0.74635
      8       4.2289     -0.00000
      9       5.1247     -0.00000
     10       5.6166     -0.00000
     11       7.1763     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5129     -0.00000
     15       9.0361      0.00000
     16       9.6374      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6384      1.00000
      2      -6.6996      1.00000
      3      -5.3149      1.00000
      4      -3.4345      1.00000
      5      -0.9739      1.00000
      6       1.6261      1.00000
      7       3.2080      0.74635
      8       4.2289     -0.00000
      9       5.1247     -0.00000
     10       5.6166     -0.00000
     11       7.1763     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5129     -0.00000
     15       9.0361      0.00000
     16       9.6372      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6384      1.00000
      2      -6.6996      1.00000
      3      -5.3149      1.00000
      4      -3.4345      1.00000
      5      -0.9739      1.00000
      6       1.6261      1.00000
      7       3.2080      0.74635
      8       4.2289     -0.00000
      9       5.1247     -0.00000
     10       5.6166     -0.00000
     11       7.1763     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5129     -0.00000
     15       9.0361      0.00000
     16       9.6373      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6384      1.00000
      2      -6.6996      1.00000
      3      -5.3149      1.00000
      4      -3.4345      1.00000
      5      -0.9739      1.00000
      6       1.6261      1.00000
      7       3.2080      0.74635
      8       4.2289     -0.00000
      9       5.1247     -0.00000
     10       5.6166     -0.00000
     11       7.1763     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5129     -0.00000
     15       9.0361      0.00000
     16       9.6372      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6384      1.00000
      2      -6.6996      1.00000
      3      -5.3149      1.00000
      4      -3.4345      1.00000
      5      -0.9739      1.00000
      6       1.6261      1.00000
      7       3.2080      0.74635
      8       4.2289     -0.00000
      9       5.1247     -0.00000
     10       5.6166     -0.00000
     11       7.1763     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5129     -0.00000
     15       9.0361      0.00000
     16       9.6375      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6384      1.00000
      2      -6.6996      1.00000
      3      -5.3149      1.00000
      4      -3.4345      1.00000
      5      -0.9739      1.00000
      6       1.6261      1.00000
      7       3.2080      0.74635
      8       4.2289     -0.00000
      9       5.1247     -0.00000
     10       5.6166     -0.00000
     11       7.1763     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5129     -0.00000
     15       9.0361      0.00000
     16       9.6377      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6467      1.00000
      2      -4.7031      1.00000
      3      -3.3164      1.00000
      4      -1.4728      1.00000
      5      -0.2237      1.00000
      6       0.4740      1.00000
      7       1.3360      1.00000
      8       2.4221      1.00000
      9       3.7924     -0.00068
     10       4.1120     -0.00000
     11       6.2511     -0.00000
     12       6.7071     -0.00000
     13       7.7279     -0.00000
     14       8.4602     -0.00000
     15       8.9345      0.00000
     16       9.6458      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6467      1.00000
      2      -4.7031      1.00000
      3      -3.3164      1.00000
      4      -1.4728      1.00000
      5      -0.2237      1.00000
      6       0.4740      1.00000
      7       1.3360      1.00000
      8       2.4221      1.00000
      9       3.7924     -0.00068
     10       4.1120     -0.00000
     11       6.2511     -0.00000
     12       6.7071     -0.00000
     13       7.7279     -0.00000
     14       8.4589     -0.00000
     15       8.9717      0.00000
     16       9.7054      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6467      1.00000
      2      -4.7031      1.00000
      3      -3.3164      1.00000
      4      -1.4728      1.00000
      5      -0.2237      1.00000
      6       0.4740      1.00000
      7       1.3360      1.00000
      8       2.4221      1.00000
      9       3.7924     -0.00068
     10       4.1120     -0.00000
     11       6.2511     -0.00000
     12       6.7071     -0.00000
     13       7.7279     -0.00000
     14       8.4589     -0.00000
     15       8.9330      0.00000
     16       9.4037      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6467      1.00000
      2      -4.7031      1.00000
      3      -3.3164      1.00000
      4      -1.4728      1.00000
      5      -0.2237      1.00000
      6       0.4740      1.00000
      7       1.3360      1.00000
      8       2.4221      1.00000
      9       3.7924     -0.00068
     10       4.1120     -0.00000
     11       6.2511     -0.00000
     12       6.7071     -0.00000
     13       7.7279     -0.00000
     14       8.4590     -0.00000
     15       8.9330      0.00000
     16       9.5120      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6467      1.00000
      2      -4.7031      1.00000
      3      -3.3164      1.00000
      4      -1.4728      1.00000
      5      -0.2237      1.00000
      6       0.4740      1.00000
      7       1.3360      1.00000
      8       2.4221      1.00000
      9       3.7924     -0.00068
     10       4.1120     -0.00000
     11       6.2511     -0.00000
     12       6.7071     -0.00000
     13       7.7279     -0.00000
     14       8.4589     -0.00000
     15       8.9331      0.00000
     16       9.4177      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6467      1.00000
      2      -4.7031      1.00000
      3      -3.3164      1.00000
      4      -1.4728      1.00000
      5      -0.2237      1.00000
      6       0.4740      1.00000
      7       1.3360      1.00000
      8       2.4221      1.00000
      9       3.7924     -0.00068
     10       4.1120     -0.00000
     11       6.2511     -0.00000
     12       6.7071     -0.00000
     13       7.7279     -0.00000
     14       8.4589     -0.00000
     15       8.9330      0.00000
     16       9.4005      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1685      1.00000
      2      -3.1388      1.00000
      3      -2.2246      1.00000
      4      -2.2123      1.00000
      5      -1.0746      1.00000
      6      -0.6797      1.00000
      7       0.8421      1.00000
      8       1.6004      1.00000
      9       3.5849     -0.02413
     10       3.7326     -0.00253
     11       5.8346     -0.00000
     12       6.2188     -0.00000
     13       7.3994     -0.00000
     14       8.1803     -0.00000
     15       8.9990      0.00000
     16       9.2965      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1685      1.00000
      2      -3.1388      1.00000
      3      -2.2246      1.00000
      4      -2.2123      1.00000
      5      -1.0746      1.00000
      6      -0.6797      1.00000
      7       0.8421      1.00000
      8       1.6004      1.00000
      9       3.5849     -0.02413
     10       3.7326     -0.00253
     11       5.8346     -0.00000
     12       6.2188     -0.00000
     13       7.3994     -0.00000
     14       8.1803     -0.00000
     15       8.9989      0.00000
     16       9.2889      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1685      1.00000
      2      -3.1388      1.00000
      3      -2.2246      1.00000
      4      -2.2123      1.00000
      5      -1.0746      1.00000
      6      -0.6797      1.00000
      7       0.8421      1.00000
      8       1.6004      1.00000
      9       3.5849     -0.02413
     10       3.7326     -0.00253
     11       5.8346     -0.00000
     12       6.2188     -0.00000
     13       7.3994     -0.00000
     14       8.1803     -0.00000
     15       8.9989      0.00000
     16       9.2911      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8867      1.00000
      2      -6.9489      1.00000
      3      -5.5652      1.00000
      4      -3.6844      1.00000
      5      -1.2172      1.00000
      6       1.4358      1.00000
      7       4.3264     -0.00000
      8       5.4880     -0.00000
      9       5.8768     -0.00000
     10       6.5013     -0.00000
     11       6.7974     -0.00000
     12       7.3101     -0.00000
     13       7.7832     -0.00000
     14       7.8894     -0.00000
     15       8.0290     -0.00000
     16       9.4352      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8867      1.00000
      2      -6.9489      1.00000
      3      -5.5652      1.00000
      4      -3.6844      1.00000
      5      -1.2172      1.00000
      6       1.4358      1.00000
      7       4.3264     -0.00000
      8       5.4880     -0.00000
      9       5.8768     -0.00000
     10       6.5013     -0.00000
     11       6.7974     -0.00000
     12       7.3101     -0.00000
     13       7.7832     -0.00000
     14       7.8894     -0.00000
     15       8.0290     -0.00000
     16       9.4840      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8867      1.00000
      2      -6.9489      1.00000
      3      -5.5652      1.00000
      4      -3.6844      1.00000
      5      -1.2172      1.00000
      6       1.4358      1.00000
      7       4.3264     -0.00000
      8       5.4880     -0.00000
      9       5.8768     -0.00000
     10       6.5013     -0.00000
     11       6.7974     -0.00000
     12       7.3101     -0.00000
     13       7.7832     -0.00000
     14       7.8894     -0.00000
     15       8.0290     -0.00000
     16       9.4374      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2027      1.00000
      3      -3.8141      1.00000
      4      -1.9477      1.00000
      5       0.4322      1.00000
      6       1.9466      1.00000
      7       2.7865      1.00168
      8       3.5251     -0.03502
      9       4.4471     -0.00000
     10       4.6349     -0.00000
     11       5.5027     -0.00000
     12       6.0795     -0.00000
     13       6.6403     -0.00000
     14       7.1717     -0.00000
     15       8.4681     -0.00000
     16       8.8423      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2027      1.00000
      3      -3.8141      1.00000
      4      -1.9477      1.00000
      5       0.4322      1.00000
      6       1.9466      1.00000
      7       2.7865      1.00168
      8       3.5251     -0.03502
      9       4.4471     -0.00000
     10       4.6349     -0.00000
     11       5.5027     -0.00000
     12       6.0795     -0.00000
     13       6.6403     -0.00000
     14       7.1717     -0.00000
     15       8.4647     -0.00000
     16       8.8354      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2027      1.00000
      3      -3.8141      1.00000
      4      -1.9477      1.00000
      5       0.4322      1.00000
      6       1.9466      1.00000
      7       2.7865      1.00168
      8       3.5251     -0.03502
      9       4.4471     -0.00000
     10       4.6349     -0.00000
     11       5.5027     -0.00000
     12       6.0795     -0.00000
     13       6.6403     -0.00000
     14       7.1717     -0.00000
     15       8.4619     -0.00000
     16       8.8257      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2027      1.00000
      3      -3.8141      1.00000
      4      -1.9477      1.00000
      5       0.4322      1.00000
      6       1.9466      1.00000
      7       2.7865      1.00168
      8       3.5251     -0.03502
      9       4.4471     -0.00000
     10       4.6349     -0.00000
     11       5.5027     -0.00000
     12       6.0795     -0.00000
     13       6.6403     -0.00000
     14       7.1717     -0.00000
     15       8.4631     -0.00000
     16       8.8319      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2027      1.00000
      3      -3.8141      1.00000
      4      -1.9477      1.00000
      5       0.4322      1.00000
      6       1.9466      1.00000
      7       2.7865      1.00168
      8       3.5251     -0.03502
      9       4.4471     -0.00000
     10       4.6349     -0.00000
     11       5.5027     -0.00000
     12       6.0795     -0.00000
     13       6.6403     -0.00000
     14       7.1717     -0.00000
     15       8.4625     -0.00000
     16       8.8432      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2027      1.00000
      3      -3.8141      1.00000
      4      -1.9477      1.00000
      5       0.4322      1.00000
      6       1.9466      1.00000
      7       2.7864      1.00168
      8       3.5251     -0.03502
      9       4.4471     -0.00000
     10       4.6349     -0.00000
     11       5.5027     -0.00000
     12       6.0795     -0.00000
     13       6.6403     -0.00000
     14       7.1717     -0.00000
     15       8.5445     -0.00000
     16       9.0253      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -2.9580      1.00000
      3      -1.5901      1.00000
      4      -1.1653      1.00000
      5      -0.3306      1.00000
      6       0.2009      1.00000
      7       1.3176      1.00000
      8       2.8104      1.00276
      9       3.1882      0.81438
     10       4.1146     -0.00000
     11       4.8270     -0.00000
     12       5.6173     -0.00000
     13       5.8905     -0.00000
     14       6.7879     -0.00000
     15       7.9216     -0.00000
     16       8.3081     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -2.9580      1.00000
      3      -1.5901      1.00000
      4      -1.1653      1.00000
      5      -0.3306      1.00000
      6       0.2009      1.00000
      7       1.3176      1.00000
      8       2.8104      1.00276
      9       3.1882      0.81438
     10       4.1146     -0.00000
     11       4.8270     -0.00000
     12       5.6173     -0.00000
     13       5.8905     -0.00000
     14       6.7879     -0.00000
     15       7.9209     -0.00000
     16       8.3413     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -2.9580      1.00000
      3      -1.5901      1.00000
      4      -1.1653      1.00000
      5      -0.3306      1.00000
      6       0.2009      1.00000
      7       1.3176      1.00000
      8       2.8104      1.00276
      9       3.1882      0.81438
     10       4.1146     -0.00000
     11       4.8270     -0.00000
     12       5.6173     -0.00000
     13       5.8905     -0.00000
     14       6.7879     -0.00000
     15       7.9205     -0.00000
     16       8.3705     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -2.9580      1.00000
      3      -1.5901      1.00000
      4      -1.1653      1.00000
      5      -0.3306      1.00000
      6       0.2009      1.00000
      7       1.3176      1.00000
      8       2.8104      1.00276
      9       3.1882      0.81438
     10       4.1146     -0.00000
     11       4.8270     -0.00000
     12       5.6173     -0.00000
     13       5.8905     -0.00000
     14       6.7879     -0.00000
     15       7.9208     -0.00000
     16       8.3243     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -2.9580      1.00000
      3      -1.5901      1.00000
      4      -1.1653      1.00000
      5      -0.3306      1.00000
      6       0.2009      1.00000
      7       1.3176      1.00000
      8       2.8104      1.00276
      9       3.1882      0.81438
     10       4.1146     -0.00000
     11       4.8270     -0.00000
     12       5.6173     -0.00000
     13       5.8905     -0.00000
     14       6.7879     -0.00000
     15       7.9215     -0.00000
     16       8.2887     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -2.9580      1.00000
      3      -1.5901      1.00000
      4      -1.1653      1.00000
      5      -0.3306      1.00000
      6       0.2009      1.00000
      7       1.3176      1.00000
      8       2.8104      1.00276
      9       3.1882      0.81438
     10       4.1146     -0.00000
     11       4.8270     -0.00000
     12       5.6173     -0.00000
     13       5.8905     -0.00000
     14       6.7879     -0.00000
     15       7.9210     -0.00000
     16       8.3930     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1456      1.00000
      2      -3.2060      1.00000
      3      -1.8262      1.00000
      4      -0.0414      1.00000
      5       1.2471      1.00000
      6       1.2580      1.00000
      7       1.7581      1.00000
      8       2.1838      1.00000
      9       2.9221      1.01704
     10       3.4458     -0.00741
     11       4.2075     -0.00000
     12       5.3050     -0.00000
     13       5.3723     -0.00000
     14       6.0359     -0.00000
     15       7.8626     -0.00000
     16       7.9558     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1456      1.00000
      2      -3.2060      1.00000
      3      -1.8262      1.00000
      4      -0.0414      1.00000
      5       1.2471      1.00000
      6       1.2580      1.00000
      7       1.7581      1.00000
      8       2.1838      1.00000
      9       2.9221      1.01704
     10       3.4458     -0.00741
     11       4.2075     -0.00000
     12       5.3050     -0.00000
     13       5.3723     -0.00000
     14       6.0359     -0.00000
     15       7.8610     -0.00000
     16       7.9139     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1456      1.00000
      2      -3.2060      1.00000
      3      -1.8262      1.00000
      4      -0.0414      1.00000
      5       1.2471      1.00000
      6       1.2580      1.00000
      7       1.7581      1.00000
      8       2.1838      1.00000
      9       2.9221      1.01704
     10       3.4458     -0.00741
     11       4.2075     -0.00000
     12       5.3050     -0.00000
     13       5.3723     -0.00000
     14       6.0359     -0.00000
     15       7.8659     -0.00000
     16       7.9140     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6682      1.00000
      2      -1.6359      1.00000
      3      -0.7512      1.00000
      4      -0.7233      1.00000
      5       0.3754      1.00000
      6       0.7461      1.00000
      7       1.0470      1.00000
      8       1.7851      1.00000
      9       2.3355      1.00000
     10       2.6006      1.00001
     11       3.9191     -0.00002
     12       5.2047     -0.00000
     13       5.4251     -0.00000
     14       5.6166     -0.00000
     15       7.3050     -0.00000
     16       7.6312     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6682      1.00000
      2      -1.6359      1.00000
      3      -0.7512      1.00000
      4      -0.7233      1.00000
      5       0.3754      1.00000
      6       0.7461      1.00000
      7       1.0470      1.00000
      8       1.7851      1.00000
      9       2.3355      1.00000
     10       2.6006      1.00001
     11       3.9191     -0.00002
     12       5.2047     -0.00000
     13       5.4251     -0.00000
     14       5.6166     -0.00000
     15       7.3056     -0.00000
     16       7.6722     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6682      1.00000
      2      -1.6359      1.00000
      3      -0.7512      1.00000
      4      -0.7233      1.00000
      5       0.3754      1.00000
      6       0.7461      1.00000
      7       1.0470      1.00000
      8       1.7851      1.00000
      9       2.3355      1.00000
     10       2.6006      1.00001
     11       3.9191     -0.00002
     12       5.2047     -0.00000
     13       5.4251     -0.00000
     14       5.6166     -0.00000
     15       7.3050     -0.00000
     16       7.6472     -0.00000
 Fermi energy:         3.2694287697

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8628      1.00000
      2      -9.9326      1.00000
      3      -8.5640      1.00000
      4      -6.6950      1.00000
      5      -4.2558      1.00000
      6      -1.5051      1.00000
      7       1.7448      1.00000
      8       4.6670     -0.00000
      9       5.3559     -0.00000
     10       7.9085     -0.00000
     11       8.0013     -0.00000
     12      11.8868      0.00000
     13      12.2014      0.00000
     14      16.0846      0.00000
     15      16.1061      0.00000
     16      16.2711      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6151      1.00000
      2      -9.6842      1.00000
      3      -8.3144      1.00000
      4      -6.4436      1.00000
      5      -3.9991      1.00000
      6      -1.2542      1.00000
      7       1.9992      1.00000
      8       4.8850     -0.00000
      9       5.5636     -0.00000
     10       8.1081     -0.00000
     11       8.1970     -0.00000
     12      12.0258      0.00000
     13      12.3032      0.00000
     14      12.8438      0.00000
     15      13.6100      0.00000
     16      14.2817      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6151      1.00000
      2      -9.6842      1.00000
      3      -8.3144      1.00000
      4      -6.4436      1.00000
      5      -3.9991      1.00000
      6      -1.2542      1.00000
      7       1.9992      1.00000
      8       4.8850     -0.00000
      9       5.5636     -0.00000
     10       8.1081     -0.00000
     11       8.1970     -0.00000
     12      12.0258      0.00000
     13      12.3032      0.00000
     14      12.8438      0.00000
     15      13.6099      0.00000
     16      14.2136      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6151      1.00000
      2      -9.6842      1.00000
      3      -8.3144      1.00000
      4      -6.4436      1.00000
      5      -3.9991      1.00000
      6      -1.2542      1.00000
      7       1.9992      1.00000
      8       4.8850     -0.00000
      9       5.5636     -0.00000
     10       8.1081     -0.00000
     11       8.1970     -0.00000
     12      12.0258      0.00000
     13      12.3032      0.00000
     14      12.8438      0.00000
     15      13.6099      0.00000
     16      14.2327      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8717      1.00000
      2      -8.9391      1.00000
      3      -7.5653      1.00000
      4      -5.6898      1.00000
      5      -3.2318      1.00000
      6      -0.5050      1.00000
      7       2.7355      1.00053
      8       5.5100     -0.00000
      9       6.1776     -0.00000
     10       8.3970     -0.00000
     11       8.7438      0.00000
     12       9.2868      0.00000
     13       9.7403      0.00000
     14      10.8159      0.00000
     15      12.2902      0.00000
     16      12.6529      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8717      1.00000
      2      -8.9391      1.00000
      3      -7.5653      1.00000
      4      -5.6898      1.00000
      5      -3.2318      1.00000
      6      -0.5050      1.00000
      7       2.7355      1.00053
      8       5.5100     -0.00000
      9       6.1776     -0.00000
     10       8.3970     -0.00000
     11       8.7438      0.00000
     12       9.2868      0.00000
     13       9.7403      0.00000
     14      10.8159      0.00000
     15      12.2885      0.00000
     16      12.6299      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8717      1.00000
      2      -8.9391      1.00000
      3      -7.5653      1.00000
      4      -5.6898      1.00000
      5      -3.2318      1.00000
      6      -0.5050      1.00000
      7       2.7355      1.00053
      8       5.5100     -0.00000
      9       6.1776     -0.00000
     10       8.3970     -0.00000
     11       8.7438      0.00000
     12       9.2868      0.00000
     13       9.7403      0.00000
     14      10.8159      0.00000
     15      12.2889      0.00000
     16      12.6295      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6319      1.00000
      2      -7.6958      1.00000
      3      -6.3157      1.00000
      4      -4.4349      1.00000
      5      -1.9655      1.00000
      6       0.7180      1.00000
      7       3.7485     -0.00182
      8       5.0376     -0.00000
      9       5.9731     -0.00000
     10       6.7151     -0.00000
     11       7.1842     -0.00000
     12       7.3339     -0.00000
     13       8.8195      0.00000
     14       9.7179      0.00000
     15       9.9618      0.00000
     16      10.8687      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6319      1.00000
      2      -7.6958      1.00000
      3      -6.3157      1.00000
      4      -4.4349      1.00000
      5      -1.9655      1.00000
      6       0.7180      1.00000
      7       3.7485     -0.00182
      8       5.0376     -0.00000
      9       5.9731     -0.00000
     10       6.7151     -0.00000
     11       7.1842     -0.00000
     12       7.3339     -0.00000
     13       8.8195      0.00000
     14       9.7179      0.00000
     15       9.9618      0.00000
     16      10.8686      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6319      1.00000
      2      -7.6958      1.00000
      3      -6.3157      1.00000
      4      -4.4349      1.00000
      5      -1.9655      1.00000
      6       0.7180      1.00000
      7       3.7485     -0.00182
      8       5.0376     -0.00000
      9       5.9731     -0.00000
     10       6.7151     -0.00000
     11       7.1842     -0.00000
     12       7.3339     -0.00000
     13       8.8195      0.00000
     14       9.7179      0.00000
     15       9.9618      0.00000
     16      10.8686      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8926      1.00000
      2      -5.9513      1.00000
      3      -4.5643      1.00000
      4      -2.6890      1.00000
      5      -0.2822      1.00000
      6       1.2203      1.00000
      7       2.1080      1.00000
      8       2.8689      1.00797
      9       3.7841     -0.00084
     10       5.4807     -0.00000
     11       5.7054     -0.00000
     12       7.7210     -0.00000
     13       8.1956     -0.00000
     14       8.6818     -0.00000
     15       9.9680      0.00000
     16      10.9046      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8926      1.00000
      2      -5.9513      1.00000
      3      -4.5643      1.00000
      4      -2.6890      1.00000
      5      -0.2822      1.00000
      6       1.2203      1.00000
      7       2.1080      1.00000
      8       2.8689      1.00797
      9       3.7841     -0.00084
     10       5.4807     -0.00000
     11       5.7054     -0.00000
     12       7.7210     -0.00000
     13       8.1956     -0.00000
     14       8.6818     -0.00000
     15       9.9680      0.00000
     16      10.9216      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8926      1.00000
      2      -5.9513      1.00000
      3      -4.5643      1.00000
      4      -2.6890      1.00000
      5      -0.2822      1.00000
      6       1.2203      1.00000
      7       2.1080      1.00000
      8       2.8689      1.00797
      9       3.7841     -0.00084
     10       5.4807     -0.00000
     11       5.7054     -0.00000
     12       7.7210     -0.00000
     13       8.1956     -0.00000
     14       8.6818     -0.00000
     15       9.9680      0.00000
     16      10.9447      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6500      1.00000
      2      -3.7057      1.00000
      3      -2.3323      1.00000
      4      -1.9166      1.00000
      5      -1.0631      1.00000
      6      -0.5162      1.00000
      7       0.5912      1.00000
      8       2.1860      1.00000
      9       2.5967      1.00001
     10       4.6597     -0.00000
     11       4.8752     -0.00000
     12       7.1638     -0.00000
     13       7.6291     -0.00000
     14       9.7775      0.00000
     15       9.9920      0.00000
     16      10.5015      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6500      1.00000
      2      -3.7057      1.00000
      3      -2.3323      1.00000
      4      -1.9166      1.00000
      5      -1.0631      1.00000
      6      -0.5162      1.00000
      7       0.5912      1.00000
      8       2.1860      1.00000
      9       2.5967      1.00001
     10       4.6597     -0.00000
     11       4.8752     -0.00000
     12       7.1638     -0.00000
     13       7.6291     -0.00000
     14       9.7797      0.00000
     15       9.9939      0.00000
     16      10.4585      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6500      1.00000
      2      -3.7057      1.00000
      3      -2.3323      1.00000
      4      -1.9166      1.00000
      5      -1.0631      1.00000
      6      -0.5162      1.00000
      7       0.5912      1.00000
      8       2.1860      1.00000
      9       2.5967      1.00001
     10       4.6597     -0.00000
     11       4.8752     -0.00000
     12       7.1638     -0.00000
     13       7.6291     -0.00000
     14       9.7776      0.00000
     15       9.9899      0.00000
     16      10.5032      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1195      1.00000
      2      -9.1875      1.00000
      3      -7.8151      1.00000
      4      -5.9410      1.00000
      5      -3.4871      1.00000
      6      -0.7540      1.00000
      7       2.4954      1.00000
      8       5.3103     -0.00000
      9       5.9757     -0.00000
     10       8.4881     -0.00000
     11       8.5516     -0.00000
     12      11.0060      0.00000
     13      11.0416      0.00000
     14      11.5435      0.00000
     15      11.6941      0.00000
     16      12.5682      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1195      1.00000
      2      -9.1875      1.00000
      3      -7.8151      1.00000
      4      -5.9410      1.00000
      5      -3.4871      1.00000
      6      -0.7540      1.00000
      7       2.4954      1.00000
      8       5.3103     -0.00000
      9       5.9757     -0.00000
     10       8.4881     -0.00000
     11       8.5516     -0.00000
     12      11.0060      0.00000
     13      11.0416      0.00000
     14      11.5435      0.00000
     15      11.6930      0.00000
     16      12.5746      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1195      1.00000
      2      -9.1875      1.00000
      3      -7.8151      1.00000
      4      -5.9410      1.00000
      5      -3.4871      1.00000
      6      -0.7540      1.00000
      7       2.4954      1.00000
      8       5.3103     -0.00000
      9       5.9757     -0.00000
     10       8.4881     -0.00000
     11       8.5516     -0.00000
     12      11.0060      0.00000
     13      11.0416      0.00000
     14      11.5433      0.00000
     15      11.6937      0.00000
     16      12.5502      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1280      1.00000
      2      -8.1934      1.00000
      3      -6.8158      1.00000
      4      -4.9367      1.00000
      5      -2.4697      1.00000
      6       0.2362      1.00000
      7       3.4236      0.01780
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3079     -0.00000
     11       7.9231     -0.00000
     12       8.9741      0.00000
     13       9.1721      0.00000
     14       9.5884      0.00000
     15       9.8198      0.00000
     16      10.2728      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1280      1.00000
      2      -8.1934      1.00000
      3      -6.8158      1.00000
      4      -4.9367      1.00000
      5      -2.4697      1.00000
      6       0.2362      1.00000
      7       3.4236      0.01780
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3079     -0.00000
     11       7.9231     -0.00000
     12       8.9741      0.00000
     13       9.1722      0.00000
     14       9.5884      0.00000
     15       9.8199      0.00000
     16      10.2750      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1280      1.00000
      2      -8.1934      1.00000
      3      -6.8158      1.00000
      4      -4.9367      1.00000
      5      -2.4697      1.00000
      6       0.2362      1.00000
      7       3.4236      0.01780
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3079     -0.00000
     11       7.9231     -0.00000
     12       8.9741      0.00000
     13       9.1721      0.00000
     14       9.5884      0.00000
     15       9.8199      0.00000
     16      10.2671      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1280      1.00000
      2      -8.1934      1.00000
      3      -6.8158      1.00000
      4      -4.9367      1.00000
      5      -2.4697      1.00000
      6       0.2362      1.00000
      7       3.4236      0.01780
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3079     -0.00000
     11       7.9231     -0.00000
     12       8.9741      0.00000
     13       9.1721      0.00000
     14       9.5884      0.00000
     15       9.8199      0.00000
     16      10.2665      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1280      1.00000
      2      -8.1934      1.00000
      3      -6.8158      1.00000
      4      -4.9367      1.00000
      5      -2.4697      1.00000
      6       0.2362      1.00000
      7       3.4236      0.01780
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3079     -0.00000
     11       7.9231     -0.00000
     12       8.9741      0.00000
     13       9.1721      0.00000
     14       9.5884      0.00000
     15       9.8199      0.00000
     16      10.2661      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1280      1.00000
      2      -8.1934      1.00000
      3      -6.8158      1.00000
      4      -4.9367      1.00000
      5      -2.4697      1.00000
      6       0.2362      1.00000
      7       3.4236      0.01780
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3079     -0.00000
     11       7.9231     -0.00000
     12       8.9741      0.00000
     13       9.1721      0.00000
     14       9.5884      0.00000
     15       9.8199      0.00000
     16      10.2663      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6384      1.00000
      2      -6.6996      1.00000
      3      -5.3149      1.00000
      4      -3.4345      1.00000
      5      -0.9739      1.00000
      6       1.6261      1.00000
      7       3.2080      0.74635
      8       4.2289     -0.00000
      9       5.1247     -0.00000
     10       5.6166     -0.00000
     11       7.1763     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5129     -0.00000
     15       9.0361      0.00000
     16       9.6372      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6384      1.00000
      2      -6.6996      1.00000
      3      -5.3149      1.00000
      4      -3.4345      1.00000
      5      -0.9739      1.00000
      6       1.6261      1.00000
      7       3.2080      0.74635
      8       4.2289     -0.00000
      9       5.1247     -0.00000
     10       5.6166     -0.00000
     11       7.1763     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5129     -0.00000
     15       9.0361      0.00000
     16       9.6394      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6384      1.00000
      2      -6.6996      1.00000
      3      -5.3149      1.00000
      4      -3.4345      1.00000
      5      -0.9739      1.00000
      6       1.6261      1.00000
      7       3.2080      0.74635
      8       4.2289     -0.00000
      9       5.1247     -0.00000
     10       5.6166     -0.00000
     11       7.1763     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5129     -0.00000
     15       9.0361      0.00000
     16       9.6372      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6384      1.00000
      2      -6.6996      1.00000
      3      -5.3149      1.00000
      4      -3.4345      1.00000
      5      -0.9739      1.00000
      6       1.6261      1.00000
      7       3.2080      0.74635
      8       4.2289     -0.00000
      9       5.1247     -0.00000
     10       5.6166     -0.00000
     11       7.1763     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5129     -0.00000
     15       9.0361      0.00000
     16       9.6375      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6384      1.00000
      2      -6.6996      1.00000
      3      -5.3149      1.00000
      4      -3.4345      1.00000
      5      -0.9739      1.00000
      6       1.6261      1.00000
      7       3.2080      0.74635
      8       4.2289     -0.00000
      9       5.1247     -0.00000
     10       5.6166     -0.00000
     11       7.1763     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5129     -0.00000
     15       9.0361      0.00000
     16       9.6372      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6384      1.00000
      2      -6.6996      1.00000
      3      -5.3149      1.00000
      4      -3.4345      1.00000
      5      -0.9739      1.00000
      6       1.6261      1.00000
      7       3.2080      0.74635
      8       4.2289     -0.00000
      9       5.1247     -0.00000
     10       5.6166     -0.00000
     11       7.1763     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5129     -0.00000
     15       9.0361      0.00000
     16       9.6375      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6467      1.00000
      2      -4.7031      1.00000
      3      -3.3164      1.00000
      4      -1.4728      1.00000
      5      -0.2237      1.00000
      6       0.4740      1.00000
      7       1.3360      1.00000
      8       2.4221      1.00000
      9       3.7924     -0.00068
     10       4.1120     -0.00000
     11       6.2511     -0.00000
     12       6.7071     -0.00000
     13       7.7279     -0.00000
     14       8.4589     -0.00000
     15       8.9331      0.00000
     16       9.4167      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6467      1.00000
      2      -4.7031      1.00000
      3      -3.3164      1.00000
      4      -1.4728      1.00000
      5      -0.2237      1.00000
      6       0.4740      1.00000
      7       1.3360      1.00000
      8       2.4221      1.00000
      9       3.7924     -0.00068
     10       4.1120     -0.00000
     11       6.2511     -0.00000
     12       6.7071     -0.00000
     13       7.7279     -0.00000
     14       8.4590     -0.00000
     15       8.9346      0.00000
     16       9.6625      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6467      1.00000
      2      -4.7031      1.00000
      3      -3.3164      1.00000
      4      -1.4728      1.00000
      5      -0.2237      1.00000
      6       0.4740      1.00000
      7       1.3360      1.00000
      8       2.4221      1.00000
      9       3.7924     -0.00068
     10       4.1120     -0.00000
     11       6.2511     -0.00000
     12       6.7071     -0.00000
     13       7.7279     -0.00000
     14       8.4589     -0.00000
     15       8.9330      0.00000
     16       9.4016      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6467      1.00000
      2      -4.7031      1.00000
      3      -3.3164      1.00000
      4      -1.4728      1.00000
      5      -0.2237      1.00000
      6       0.4740      1.00000
      7       1.3360      1.00000
      8       2.4221      1.00000
      9       3.7924     -0.00068
     10       4.1120     -0.00000
     11       6.2511     -0.00000
     12       6.7071     -0.00000
     13       7.7279     -0.00000
     14       8.4589     -0.00000
     15       8.9331      0.00000
     16       9.4000      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6467      1.00000
      2      -4.7031      1.00000
      3      -3.3164      1.00000
      4      -1.4728      1.00000
      5      -0.2237      1.00000
      6       0.4740      1.00000
      7       1.3360      1.00000
      8       2.4221      1.00000
      9       3.7924     -0.00068
     10       4.1120     -0.00000
     11       6.2511     -0.00000
     12       6.7071     -0.00000
     13       7.7279     -0.00000
     14       8.4589     -0.00000
     15       8.9331      0.00000
     16       9.4232      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6467      1.00000
      2      -4.7031      1.00000
      3      -3.3164      1.00000
      4      -1.4728      1.00000
      5      -0.2237      1.00000
      6       0.4740      1.00000
      7       1.3360      1.00000
      8       2.4221      1.00000
      9       3.7924     -0.00068
     10       4.1120     -0.00000
     11       6.2511     -0.00000
     12       6.7071     -0.00000
     13       7.7279     -0.00000
     14       8.4589     -0.00000
     15       8.9331      0.00000
     16       9.6413      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1685      1.00000
      2      -3.1388      1.00000
      3      -2.2246      1.00000
      4      -2.2123      1.00000
      5      -1.0746      1.00000
      6      -0.6797      1.00000
      7       0.8421      1.00000
      8       1.6004      1.00000
      9       3.5849     -0.02413
     10       3.7326     -0.00253
     11       5.8346     -0.00000
     12       6.2188     -0.00000
     13       7.3994     -0.00000
     14       8.1803     -0.00000
     15       8.9989      0.00000
     16       9.2896      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1685      1.00000
      2      -3.1388      1.00000
      3      -2.2246      1.00000
      4      -2.2123      1.00000
      5      -1.0746      1.00000
      6      -0.6797      1.00000
      7       0.8421      1.00000
      8       1.6004      1.00000
      9       3.5849     -0.02413
     10       3.7326     -0.00253
     11       5.8346     -0.00000
     12       6.2188     -0.00000
     13       7.3994     -0.00000
     14       8.1803     -0.00000
     15       8.9989      0.00000
     16       9.2893      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1685      1.00000
      2      -3.1388      1.00000
      3      -2.2246      1.00000
      4      -2.2123      1.00000
      5      -1.0746      1.00000
      6      -0.6797      1.00000
      7       0.8421      1.00000
      8       1.6004      1.00000
      9       3.5849     -0.02413
     10       3.7326     -0.00253
     11       5.8346     -0.00000
     12       6.2188     -0.00000
     13       7.3994     -0.00000
     14       8.1803     -0.00000
     15       8.9989      0.00000
     16       9.2887      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8867      1.00000
      2      -6.9489      1.00000
      3      -5.5652      1.00000
      4      -3.6844      1.00000
      5      -1.2172      1.00000
      6       1.4358      1.00000
      7       4.3264     -0.00000
      8       5.4880     -0.00000
      9       5.8768     -0.00000
     10       6.5013     -0.00000
     11       6.7974     -0.00000
     12       7.3101     -0.00000
     13       7.7832     -0.00000
     14       7.8894     -0.00000
     15       8.0290     -0.00000
     16       9.6378      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8867      1.00000
      2      -6.9489      1.00000
      3      -5.5652      1.00000
      4      -3.6844      1.00000
      5      -1.2172      1.00000
      6       1.4358      1.00000
      7       4.3264     -0.00000
      8       5.4880     -0.00000
      9       5.8768     -0.00000
     10       6.5013     -0.00000
     11       6.7974     -0.00000
     12       7.3101     -0.00000
     13       7.7832     -0.00000
     14       7.8894     -0.00000
     15       8.0290     -0.00000
     16       9.6287      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8867      1.00000
      2      -6.9489      1.00000
      3      -5.5652      1.00000
      4      -3.6844      1.00000
      5      -1.2172      1.00000
      6       1.4358      1.00000
      7       4.3264     -0.00000
      8       5.4880     -0.00000
      9       5.8768     -0.00000
     10       6.5013     -0.00000
     11       6.7974     -0.00000
     12       7.3101     -0.00000
     13       7.7832     -0.00000
     14       7.8894     -0.00000
     15       8.0290     -0.00000
     16       9.4457      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2027      1.00000
      3      -3.8141      1.00000
      4      -1.9477      1.00000
      5       0.4322      1.00000
      6       1.9466      1.00000
      7       2.7865      1.00168
      8       3.5251     -0.03502
      9       4.4471     -0.00000
     10       4.6349     -0.00000
     11       5.5027     -0.00000
     12       6.0795     -0.00000
     13       6.6403     -0.00000
     14       7.1717     -0.00000
     15       8.4617     -0.00000
     16       8.8298      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2027      1.00000
      3      -3.8141      1.00000
      4      -1.9477      1.00000
      5       0.4322      1.00000
      6       1.9466      1.00000
      7       2.7865      1.00168
      8       3.5251     -0.03502
      9       4.4471     -0.00000
     10       4.6349     -0.00000
     11       5.5027     -0.00000
     12       6.0795     -0.00000
     13       6.6403     -0.00000
     14       7.1717     -0.00000
     15       8.4947     -0.00000
     16       8.9320      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2027      1.00000
      3      -3.8141      1.00000
      4      -1.9477      1.00000
      5       0.4322      1.00000
      6       1.9466      1.00000
      7       2.7865      1.00168
      8       3.5251     -0.03502
      9       4.4471     -0.00000
     10       4.6349     -0.00000
     11       5.5027     -0.00000
     12       6.0795     -0.00000
     13       6.6403     -0.00000
     14       7.1717     -0.00000
     15       8.4718     -0.00000
     16       8.8573      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2027      1.00000
      3      -3.8141      1.00000
      4      -1.9477      1.00000
      5       0.4322      1.00000
      6       1.9466      1.00000
      7       2.7865      1.00168
      8       3.5251     -0.03502
      9       4.4471     -0.00000
     10       4.6349     -0.00000
     11       5.5027     -0.00000
     12       6.0795     -0.00000
     13       6.6403     -0.00000
     14       7.1717     -0.00000
     15       8.4616     -0.00000
     16       8.8282      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2027      1.00000
      3      -3.8141      1.00000
      4      -1.9477      1.00000
      5       0.4322      1.00000
      6       1.9466      1.00000
      7       2.7865      1.00168
      8       3.5251     -0.03502
      9       4.4471     -0.00000
     10       4.6349     -0.00000
     11       5.5027     -0.00000
     12       6.0795     -0.00000
     13       6.6403     -0.00000
     14       7.1717     -0.00000
     15       8.4647     -0.00000
     16       8.9515      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2027      1.00000
      3      -3.8141      1.00000
      4      -1.9477      1.00000
      5       0.4322      1.00000
      6       1.9466      1.00000
      7       2.7865      1.00168
      8       3.5251     -0.03502
      9       4.4471     -0.00000
     10       4.6349     -0.00000
     11       5.5027     -0.00000
     12       6.0795     -0.00000
     13       6.6403     -0.00000
     14       7.1717     -0.00000
     15       8.4754     -0.00000
     16       8.8460      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -2.9580      1.00000
      3      -1.5901      1.00000
      4      -1.1653      1.00000
      5      -0.3306      1.00000
      6       0.2009      1.00000
      7       1.3176      1.00000
      8       2.8104      1.00276
      9       3.1882      0.81438
     10       4.1146     -0.00000
     11       4.8270     -0.00000
     12       5.6173     -0.00000
     13       5.8905     -0.00000
     14       6.7879     -0.00000
     15       7.9205     -0.00000
     16       8.2921     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -2.9580      1.00000
      3      -1.5901      1.00000
      4      -1.1653      1.00000
      5      -0.3306      1.00000
      6       0.2009      1.00000
      7       1.3176      1.00000
      8       2.8104      1.00276
      9       3.1882      0.81438
     10       4.1146     -0.00000
     11       4.8270     -0.00000
     12       5.6173     -0.00000
     13       5.8905     -0.00000
     14       6.7879     -0.00000
     15       7.9205     -0.00000
     16       8.3434     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -2.9580      1.00000
      3      -1.5901      1.00000
      4      -1.1653      1.00000
      5      -0.3306      1.00000
      6       0.2009      1.00000
      7       1.3176      1.00000
      8       2.8104      1.00276
      9       3.1882      0.81438
     10       4.1146     -0.00000
     11       4.8270     -0.00000
     12       5.6173     -0.00000
     13       5.8905     -0.00000
     14       6.7879     -0.00000
     15       7.9204     -0.00000
     16       8.3059     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -2.9580      1.00000
      3      -1.5901      1.00000
      4      -1.1653      1.00000
      5      -0.3306      1.00000
      6       0.2009      1.00000
      7       1.3176      1.00000
      8       2.8104      1.00276
      9       3.1882      0.81438
     10       4.1146     -0.00000
     11       4.8270     -0.00000
     12       5.6173     -0.00000
     13       5.8905     -0.00000
     14       6.7879     -0.00000
     15       7.9206     -0.00000
     16       8.3956     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -2.9580      1.00000
      3      -1.5901      1.00000
      4      -1.1653      1.00000
      5      -0.3306      1.00000
      6       0.2009      1.00000
      7       1.3176      1.00000
      8       2.8104      1.00276
      9       3.1882      0.81438
     10       4.1146     -0.00000
     11       4.8270     -0.00000
     12       5.6173     -0.00000
     13       5.8905     -0.00000
     14       6.7879     -0.00000
     15       7.9205     -0.00000
     16       8.3408     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -2.9580      1.00000
      3      -1.5901      1.00000
      4      -1.1653      1.00000
      5      -0.3306      1.00000
      6       0.2009      1.00000
      7       1.3176      1.00000
      8       2.8104      1.00276
      9       3.1882      0.81438
     10       4.1146     -0.00000
     11       4.8270     -0.00000
     12       5.6173     -0.00000
     13       5.8905     -0.00000
     14       6.7879     -0.00000
     15       7.9241     -0.00000
     16       8.3552     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1456      1.00000
      2      -3.2060      1.00000
      3      -1.8262      1.00000
      4      -0.0414      1.00000
      5       1.2471      1.00000
      6       1.2580      1.00000
      7       1.7581      1.00000
      8       2.1838      1.00000
      9       2.9221      1.01704
     10       3.4458     -0.00741
     11       4.2075     -0.00000
     12       5.3050     -0.00000
     13       5.3723     -0.00000
     14       6.0359     -0.00000
     15       7.8629     -0.00000
     16       7.9200     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1456      1.00000
      2      -3.2060      1.00000
      3      -1.8262      1.00000
      4      -0.0414      1.00000
      5       1.2471      1.00000
      6       1.2580      1.00000
      7       1.7581      1.00000
      8       2.1838      1.00000
      9       2.9221      1.01704
     10       3.4458     -0.00741
     11       4.2075     -0.00000
     12       5.3050     -0.00000
     13       5.3723     -0.00000
     14       6.0359     -0.00000
     15       7.8542     -0.00000
     16       7.9151     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1456      1.00000
      2      -3.2060      1.00000
      3      -1.8262      1.00000
      4      -0.0414      1.00000
      5       1.2471      1.00000
      6       1.2580      1.00000
      7       1.7581      1.00000
      8       2.1838      1.00000
      9       2.9221      1.01704
     10       3.4458     -0.00741
     11       4.2075     -0.00000
     12       5.3050     -0.00000
     13       5.3723     -0.00000
     14       6.0359     -0.00000
     15       7.8627     -0.00000
     16       7.9148     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6682      1.00000
      2      -1.6359      1.00000
      3      -0.7512      1.00000
      4      -0.7233      1.00000
      5       0.3754      1.00000
      6       0.7461      1.00000
      7       1.0470      1.00000
      8       1.7851      1.00000
      9       2.3355      1.00000
     10       2.6006      1.00001
     11       3.9191     -0.00002
     12       5.2047     -0.00000
     13       5.4251     -0.00000
     14       5.6166     -0.00000
     15       7.3053     -0.00000
     16       7.6634     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6682      1.00000
      2      -1.6359      1.00000
      3      -0.7512      1.00000
      4      -0.7233      1.00000
      5       0.3754      1.00000
      6       0.7461      1.00000
      7       1.0470      1.00000
      8       1.7851      1.00000
      9       2.3355      1.00000
     10       2.6006      1.00001
     11       3.9191     -0.00002
     12       5.2047     -0.00000
     13       5.4251     -0.00000
     14       5.6166     -0.00000
     15       7.3052     -0.00000
     16       7.6324     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6682      1.00000
      2      -1.6359      1.00000
      3      -0.7512      1.00000
      4      -0.7233      1.00000
      5       0.3754      1.00000
      6       0.7461      1.00000
      7       1.0470      1.00000
      8       1.7851      1.00000
      9       2.3355      1.00000
     10       2.6006      1.00001
     11       3.9191     -0.00002
     12       5.2047     -0.00000
     13       5.4251     -0.00000
     14       5.6166     -0.00000
     15       7.3051     -0.00000
     16       7.6372     -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
116.320 -62.127   0.000  -0.066  -0.000  -0.000  -0.025   0.000
-62.127  33.183  -0.000   0.027   0.000   0.000   0.015  -0.000
  0.000  -0.000   2.119  -0.000  -0.000  -0.328   0.000   0.000
 -0.066   0.027  -0.000   1.654   0.000   0.000  -0.254  -0.000
 -0.000   0.000  -0.000   0.000   2.119   0.000  -0.000  -0.328
 -0.000   0.000  -0.328   0.000   0.000   0.051  -0.000  -0.000
 -0.025   0.015   0.000  -0.254  -0.000  -0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.328  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -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      0.0010: real time      0.0010
    FORHF :  cpu time    196.9592: real time    197.6923
    FORNL :  cpu time      0.0800: real time      0.0803
    FORCOR:  cpu time      1.1828: real time      1.1856
    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
 -----------------------------------------------------------------------------------------------
   -.437E-05 0.805E-06 0.183E+03   0.505E-13 0.258E-13 -.182E+03   0.490E-05 -.199E-05 -.124E+01
   0.281E-05 -.208E-05 0.913E+02   -.440E-14 0.409E-14 -.915E+02   -.426E-05 0.225E-05 0.354E+00
   -.383E-05 -.423E-05 0.176E+00   -.138E-12 -.825E-13 -.101E+00   0.597E-05 0.581E-05 -.175E+00
   0.391E-05 -.111E-05 -.929E+02   0.135E-12 0.796E-13 0.929E+02   -.515E-05 0.197E-05 0.532E-01
   -.798E-05 0.837E-06 -.182E+03   -.387E-13 -.235E-13 0.181E+03   0.871E-05 -.220E-05 0.977E+00
 -----------------------------------------------------------------------------------------------
   -.104E-04 -.628E-05 0.748E-02   0.439E-14 0.346E-14 0.284E-13   0.102E-04 0.584E-05 -.311E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000001     -0.083981
      0.00000      0.00000      2.33311        -0.000002      0.000000      0.185459
      1.42873      0.82488      4.66621         0.000001      0.000001     -0.090215
      2.85746      1.64976      6.96753        -0.000001      0.000001     -0.006465
      0.00000      0.00000      9.34948         0.000001     -0.000001     -0.004797
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000000     -0.024240


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88666614 eV

  energy  without entropy=      -13.88591125  energy(sigma->0) =      -13.88641451
 
 d Force = 0.3036387E-07[ 0.486E-07, 0.121E-07]  d Energy =-0.5041566E-06 0.535E-06
 d Force = 0.5105052E-04[ 0.510E-04, 0.511E-04]  d Ewald  = 0.5105052E-04-0.597E-11


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


    POTLOK:  cpu time      1.1916: real time      1.1944


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




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


    WAVPRE:  cpu time      0.0035: real time      0.0696
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0514: real time      0.0516
    POTLOK:  cpu time      1.1943: real time      1.1972
    EDDIAG:  cpu time    257.1135: real time    258.1236
    CHARGE:  cpu time      0.1108: real time      0.1113
 writing wavefunctions
     LOOP+:  cpu time   3286.3135: real time   3299.4177


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


    POTLOK:  cpu time      0.4186: real time      0.4200
    SETDIJ:  cpu time      0.7695: real time      0.7708
    TRIAL :  cpu time    255.9091: real time    256.8978
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1105: real time      0.1109
    --------------------------------------------
      LOOP:  cpu time    257.2120: real time    258.3172

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1627933E-02  (-0.7307701E-02)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0011410 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45365517
  -Hartree energ DENC   =      -705.04065561
  -exchange      EXHF   =        33.32108904
  -V(xc)+E(xc)   XCENC  =       -83.53638729
  PAW double counting   =    101717.08899243  -101616.13543638
  entropy T*S    EENTRO =        -0.00072949
  eigenvalues    EBANDS =       -34.61690835
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88503805 eV

  energy without entropy =      -13.88430856  energy(sigma->0) =      -13.88479489
  exchange ACFDT corr.  =        -0.00326594  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4219: real time      0.4233
    SETDIJ:  cpu time      0.7693: real time      0.7707
    TRIAL :  cpu time    255.7778: real time    256.7600
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1109: real time      0.1113
    --------------------------------------------
      LOOP:  cpu time    257.0826: real time    258.0680

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8979855E-03  (-0.6601112E-02)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0011411 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45365517
  -Hartree energ DENC   =      -705.09172310
  -exchange      EXHF   =        33.32136469
  -V(xc)+E(xc)   XCENC  =       -83.53632321
  PAW double counting   =    101718.43950802  -101617.48594345
  entropy T*S    EENTRO =        -0.00076161
  eigenvalues    EBANDS =       -34.56533294
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88414007 eV

  energy without entropy =      -13.88337846  energy(sigma->0) =      -13.88388620
  exchange ACFDT corr.  =        -0.00324504  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4214: real time      0.4228
    SETDIJ:  cpu time      0.7702: real time      0.7716
    TRIAL :  cpu time    254.5231: real time    255.5080
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1108: real time      0.1112
    --------------------------------------------
      LOOP:  cpu time    255.8282: real time    256.8162

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2287823E-02  (-0.1632461E-04)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0011412 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45365517
  -Hartree energ DENC   =      -705.04798866
  -exchange      EXHF   =        33.32113814
  -V(xc)+E(xc)   XCENC  =       -83.53637700
  PAW double counting   =    101717.30575070  -101616.35218497
  entropy T*S    EENTRO =        -0.00076015
  eigenvalues    EBANDS =       -34.61104390
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88642789 eV

  energy without entropy =      -13.88566774  energy(sigma->0) =      -13.88617450
  exchange ACFDT corr.  =        -0.00331234  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4215: real time      0.4229
    SETDIJ:  cpu time      0.7690: real time      0.7703
    TRIAL :  cpu time    255.0101: real time    255.9905
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1110: real time      0.1114
    --------------------------------------------
      LOOP:  cpu time    256.3142: real time    257.2977

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1565740E-04  (-0.1009704E-02)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0011415 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45365517
  -Hartree energ DENC   =      -705.05131215
  -exchange      EXHF   =        33.32114550
  -V(xc)+E(xc)   XCENC  =       -83.53637447
  PAW double counting   =    101717.15980997  -101616.20624158
  entropy T*S    EENTRO =        -0.00074380
  eigenvalues    EBANDS =       -34.60775008
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88644355 eV

  energy without entropy =      -13.88569975  energy(sigma->0) =      -13.88619561
  exchange ACFDT corr.  =        -0.00326017  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4213: real time      0.4227
    SETDIJ:  cpu time      0.7692: real time      0.7705
    TRIAL :  cpu time    256.6813: real time    257.6651
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1116: real time      0.1120
    --------------------------------------------
      LOOP:  cpu time    257.9861: real time    258.9730

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1302063E-03  (-0.9248273E-03)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0011414 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45365517
  -Hartree energ DENC   =      -705.07295257
  -exchange      EXHF   =        33.32125014
  -V(xc)+E(xc)   XCENC  =       -83.53635106
  PAW double counting   =    101717.60625127  -101616.65268092
  entropy T*S    EENTRO =        -0.00075553
  eigenvalues    EBANDS =       -34.58612583
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88631334 eV

  energy without entropy =      -13.88555781  energy(sigma->0) =      -13.88606150
  exchange ACFDT corr.  =        -0.00325222  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4221: real time      0.4234
    SETDIJ:  cpu time      0.7678: real time      0.7690
    TRIAL :  cpu time    256.0707: real time    257.0607
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1104: real time      0.1108
    --------------------------------------------
      LOOP:  cpu time    257.3736: real time    258.3667

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3205521E-03  (-0.1872645E-05)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0011414 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45365517
  -Hartree energ DENC   =      -705.05703949
  -exchange      EXHF   =        33.32116884
  -V(xc)+E(xc)   XCENC  =       -83.53636997
  PAW double counting   =    101717.13012368  -101616.17654163
  entropy T*S    EENTRO =        -0.00075574
  eigenvalues    EBANDS =       -34.60225922
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88663389 eV

  energy without entropy =      -13.88587815  energy(sigma->0) =      -13.88638198
  exchange ACFDT corr.  =        -0.00325788  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4213: real time      0.4227
    SETDIJ:  cpu time      0.7701: real time      0.7715
    TRIAL :  cpu time    255.1785: real time    256.1670
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1110: real time      0.1114
    --------------------------------------------
      LOOP:  cpu time    256.4836: real time    257.4753

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1819563E-05  (-0.1424544E-03)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0011413 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45365517
  -Hartree energ DENC   =      -705.05583633
  -exchange      EXHF   =        33.32116556
  -V(xc)+E(xc)   XCENC  =       -83.53637131
  PAW double counting   =    101717.19875745  -101616.24517468
  entropy T*S    EENTRO =        -0.00074988
  eigenvalues    EBANDS =       -34.60346009
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88663571 eV

  energy without entropy =      -13.88588583  energy(sigma->0) =      -13.88638575
  exchange ACFDT corr.  =        -0.00325795  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4213: real time      0.4228
    SETDIJ:  cpu time      0.7679: real time      0.7693
    TRIAL :  cpu time    255.4703: real time    256.4615
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1108: real time      0.1112
    --------------------------------------------
      LOOP:  cpu time    256.7730: real time    257.7675

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1785922E-04  (-0.1291930E-03)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0011412 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45365517
  -Hartree energ DENC   =      -705.06329179
  -exchange      EXHF   =        33.32120463
  -V(xc)+E(xc)   XCENC  =       -83.53636203
  PAW double counting   =    101717.56962135  -101616.61605153
  entropy T*S    EENTRO =        -0.00075401
  eigenvalues    EBANDS =       -34.59602802
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88661785 eV

  energy without entropy =      -13.88586385  energy(sigma->0) =      -13.88636652
  exchange ACFDT corr.  =        -0.00325507  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4214: real time      0.4228
    SETDIJ:  cpu time      0.7706: real time      0.7720
    TRIAL :  cpu time    255.2276: real time    256.2151
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1099: real time      0.1102
    --------------------------------------------
      LOOP:  cpu time    256.5321: real time    257.5228

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4504542E-04  (-0.7002262E-07)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0011411 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45365517
  -Hartree energ DENC   =      -705.05875417
  -exchange      EXHF   =        33.32118190
  -V(xc)+E(xc)   XCENC  =       -83.53636713
  PAW double counting   =    101717.55509330  -101616.60151308
  entropy T*S    EENTRO =        -0.00075401
  eigenvalues    EBANDS =       -34.60058914
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88666290 eV

  energy without entropy =      -13.88590889  energy(sigma->0) =      -13.88641156
  exchange ACFDT corr.  =        -0.00325709  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4208: real time      0.4222
    SETDIJ:  cpu time      0.7691: real time      0.7705
    TRIAL :  cpu time    255.0014: real time    255.9944
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1101: real time      0.1105
    --------------------------------------------
      LOOP:  cpu time    256.3040: real time    257.3001

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6039596E-07  (-0.2026600E-04)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0011410 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45365517
  -Hartree energ DENC   =      -705.05901590
  -exchange      EXHF   =        33.32118456
  -V(xc)+E(xc)   XCENC  =       -83.53636634
  PAW double counting   =    101717.71841312  -101616.76483254
  entropy T*S    EENTRO =        -0.00075194
  eigenvalues    EBANDS =       -34.60033128
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88666296 eV

  energy without entropy =      -13.88591101  energy(sigma->0) =      -13.88641231
  exchange ACFDT corr.  =        -0.00325709  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4221: real time      0.4235
    SETDIJ:  cpu time      0.7686: real time      0.7700
    TRIAL :  cpu time    255.5778: real time    256.5646
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1108: real time      0.1112
    --------------------------------------------
      LOOP:  cpu time    256.8820: real time    257.8720

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2396715E-05  (-0.1802082E-04)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0011409 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45365517
  -Hartree energ DENC   =      -705.06147025
  -exchange      EXHF   =        33.32119866
  -V(xc)+E(xc)   XCENC  =       -83.53636307
  PAW double counting   =    101717.96694436  -101617.01337317
  entropy T*S    EENTRO =        -0.00075364
  eigenvalues    EBANDS =       -34.59788457
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88666056 eV

  energy without entropy =      -13.88590692  energy(sigma->0) =      -13.88640935
  exchange ACFDT corr.  =        -0.00325606  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4210: real time      0.4224
    SETDIJ:  cpu time      0.7688: real time      0.7701
    TRIAL :  cpu time    255.3963: real time    256.3891
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    256.6919: real time    257.6881
    CHARGE:  cpu time      0.1097: real time      0.1101
    --------------------------------------------
      LOOP:  cpu time    513.3904: real time    515.3825

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6331080E-05  ( 0.2559649E-07)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0011409 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45365517
  -Hartree energ DENC   =      -705.05937263
  -exchange      EXHF   =        33.32118971
  -V(xc)+E(xc)   XCENC  =       -83.53636543
  PAW double counting   =    101718.03485850  -101617.08128186
  entropy T*S    EENTRO =        -0.00075369
  eigenvalues    EBANDS =       -34.59998040
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88666689 eV

  energy without entropy =      -13.88591320  energy(sigma->0) =      -13.88641566
  exchange ACFDT corr.  =        -0.00325688  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0532


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7973       2 -69.7069       3 -69.7648       4 -69.7018       5 -69.8204
 
 
 
 E-fermi :   3.2694     XC(G=0):  -5.1132     alpha+bet : -8.9779

 Fermi energy:         3.2694217920

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8628      1.00000
      2      -9.9324      1.00000
      3      -8.5642      1.00000
      4      -6.6950      1.00000
      5      -4.2558      1.00000
      6      -1.5051      1.00000
      7       1.7448      1.00000
      8       4.6670     -0.00000
      9       5.3560     -0.00000
     10       7.9085     -0.00000
     11       8.0013     -0.00000
     12      11.8868      0.00000
     13      12.2013      0.00000
     14      16.0805      0.00000
     15      16.1137      0.00000
     16      16.1385      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6150      1.00000
      2      -9.6841      1.00000
      3      -8.3146      1.00000
      4      -6.4436      1.00000
      5      -3.9991      1.00000
      6      -1.2542      1.00000
      7       1.9992      1.00000
      8       4.8850     -0.00000
      9       5.5636     -0.00000
     10       8.1081     -0.00000
     11       8.1970     -0.00000
     12      12.0258      0.00000
     13      12.3032      0.00000
     14      12.8438      0.00000
     15      13.6101      0.00000
     16      14.2000      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6150      1.00000
      2      -9.6841      1.00000
      3      -8.3146      1.00000
      4      -6.4436      1.00000
      5      -3.9991      1.00000
      6      -1.2542      1.00000
      7       1.9992      1.00000
      8       4.8850     -0.00000
      9       5.5636     -0.00000
     10       8.1081     -0.00000
     11       8.1970     -0.00000
     12      12.0258      0.00000
     13      12.3032      0.00000
     14      12.8438      0.00000
     15      13.6101      0.00000
     16      14.2154      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6150      1.00000
      2      -9.6841      1.00000
      3      -8.3146      1.00000
      4      -6.4436      1.00000
      5      -3.9991      1.00000
      6      -1.2542      1.00000
      7       1.9992      1.00000
      8       4.8850     -0.00000
      9       5.5636     -0.00000
     10       8.1081     -0.00000
     11       8.1970     -0.00000
     12      12.0258      0.00000
     13      12.3032      0.00000
     14      12.8438      0.00000
     15      13.6102      0.00000
     16      14.4083      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8717      1.00000
      2      -8.9390      1.00000
      3      -7.5655      1.00000
      4      -5.6898      1.00000
      5      -3.2318      1.00000
      6      -0.5050      1.00000
      7       2.7355      1.00053
      8       5.5099     -0.00000
      9       6.1776     -0.00000
     10       8.3971     -0.00000
     11       8.7438      0.00000
     12       9.2868      0.00000
     13       9.7405      0.00000
     14      10.8158      0.00000
     15      12.2892      0.00000
     16      12.6306      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8717      1.00000
      2      -8.9390      1.00000
      3      -7.5655      1.00000
      4      -5.6898      1.00000
      5      -3.2318      1.00000
      6      -0.5050      1.00000
      7       2.7355      1.00053
      8       5.5099     -0.00000
      9       6.1776     -0.00000
     10       8.3971     -0.00000
     11       8.7438      0.00000
     12       9.2868      0.00000
     13       9.7405      0.00000
     14      10.8158      0.00000
     15      12.3666      0.00000
     16      12.6335      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8717      1.00000
      2      -8.9390      1.00000
      3      -7.5655      1.00000
      4      -5.6898      1.00000
      5      -3.2318      1.00000
      6      -0.5050      1.00000
      7       2.7355      1.00053
      8       5.5099     -0.00000
      9       6.1776     -0.00000
     10       8.3971     -0.00000
     11       8.7438      0.00000
     12       9.2868      0.00000
     13       9.7405      0.00000
     14      10.8158      0.00000
     15      12.2888      0.00000
     16      12.6296      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6318      1.00000
      2      -7.6957      1.00000
      3      -6.3158      1.00000
      4      -4.4349      1.00000
      5      -1.9655      1.00000
      6       0.7180      1.00000
      7       3.7485     -0.00182
      8       5.0376     -0.00000
      9       5.9732     -0.00000
     10       6.7151     -0.00000
     11       7.1842     -0.00000
     12       7.3338     -0.00000
     13       8.8195      0.00000
     14       9.7179      0.00000
     15       9.9618      0.00000
     16      11.1685      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6318      1.00000
      2      -7.6957      1.00000
      3      -6.3158      1.00000
      4      -4.4349      1.00000
      5      -1.9655      1.00000
      6       0.7180      1.00000
      7       3.7485     -0.00182
      8       5.0376     -0.00000
      9       5.9732     -0.00000
     10       6.7151     -0.00000
     11       7.1842     -0.00000
     12       7.3338     -0.00000
     13       8.8195      0.00000
     14       9.7179      0.00000
     15       9.9618      0.00000
     16      10.8686      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6318      1.00000
      2      -7.6957      1.00000
      3      -6.3158      1.00000
      4      -4.4349      1.00000
      5      -1.9655      1.00000
      6       0.7180      1.00000
      7       3.7485     -0.00182
      8       5.0376     -0.00000
      9       5.9732     -0.00000
     10       6.7151     -0.00000
     11       7.1842     -0.00000
     12       7.3338     -0.00000
     13       8.8195      0.00000
     14       9.7179      0.00000
     15       9.9618      0.00000
     16      10.8686      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8925      1.00000
      2      -5.9511      1.00000
      3      -4.5645      1.00000
      4      -2.6890      1.00000
      5      -0.2822      1.00000
      6       1.2203      1.00000
      7       2.1080      1.00000
      8       2.8690      1.00797
      9       3.7839     -0.00084
     10       5.4807     -0.00000
     11       5.7054     -0.00000
     12       7.7210     -0.00000
     13       8.1956     -0.00000
     14       8.6818     -0.00000
     15       9.9682      0.00000
     16      10.9592      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8925      1.00000
      2      -5.9511      1.00000
      3      -4.5645      1.00000
      4      -2.6890      1.00000
      5      -0.2822      1.00000
      6       1.2203      1.00000
      7       2.1080      1.00000
      8       2.8690      1.00797
      9       3.7839     -0.00084
     10       5.4807     -0.00000
     11       5.7054     -0.00000
     12       7.7210     -0.00000
     13       8.1956     -0.00000
     14       8.6818     -0.00000
     15       9.9680      0.00000
     16      10.9430      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8925      1.00000
      2      -5.9511      1.00000
      3      -4.5645      1.00000
      4      -2.6890      1.00000
      5      -0.2822      1.00000
      6       1.2203      1.00000
      7       2.1080      1.00000
      8       2.8690      1.00797
      9       3.7839     -0.00084
     10       5.4807     -0.00000
     11       5.7054     -0.00000
     12       7.7210     -0.00000
     13       8.1956     -0.00000
     14       8.6818     -0.00000
     15       9.9680      0.00000
     16      10.9027      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6499      1.00000
      2      -3.7055      1.00000
      3      -2.3324      1.00000
      4      -1.9165      1.00000
      5      -1.0630      1.00000
      6      -0.5163      1.00000
      7       0.5910      1.00000
      8       2.1860      1.00000
      9       2.5967      1.00001
     10       4.6597     -0.00000
     11       4.8752     -0.00000
     12       7.1638     -0.00000
     13       7.6291     -0.00000
     14       9.7775      0.00000
     15       9.9900      0.00000
     16      10.5003      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6499      1.00000
      2      -3.7055      1.00000
      3      -2.3324      1.00000
      4      -1.9165      1.00000
      5      -1.0630      1.00000
      6      -0.5163      1.00000
      7       0.5910      1.00000
      8       2.1860      1.00000
      9       2.5967      1.00001
     10       4.6597     -0.00000
     11       4.8752     -0.00000
     12       7.1638     -0.00000
     13       7.6291     -0.00000
     14       9.7775      0.00000
     15       9.9903      0.00000
     16      10.5068      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6499      1.00000
      2      -3.7055      1.00000
      3      -2.3324      1.00000
      4      -1.9165      1.00000
      5      -1.0630      1.00000
      6      -0.5163      1.00000
      7       0.5910      1.00000
      8       2.1860      1.00000
      9       2.5967      1.00001
     10       4.6597     -0.00000
     11       4.8752     -0.00000
     12       7.1638     -0.00000
     13       7.6291     -0.00000
     14       9.7775      0.00000
     15       9.9893      0.00000
     16      10.5063      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1195      1.00000
      2      -9.1874      1.00000
      3      -7.8152      1.00000
      4      -5.9410      1.00000
      5      -3.4871      1.00000
      6      -0.7540      1.00000
      7       2.4954      1.00000
      8       5.3102     -0.00000
      9       5.9757     -0.00000
     10       8.4881     -0.00000
     11       8.5515     -0.00000
     12      11.0061      0.00000
     13      11.0416      0.00000
     14      11.5433      0.00000
     15      11.6932      0.00000
     16      12.5975      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1195      1.00000
      2      -9.1874      1.00000
      3      -7.8152      1.00000
      4      -5.9410      1.00000
      5      -3.4871      1.00000
      6      -0.7540      1.00000
      7       2.4954      1.00000
      8       5.3102     -0.00000
      9       5.9757     -0.00000
     10       8.4881     -0.00000
     11       8.5515     -0.00000
     12      11.0060      0.00000
     13      11.0416      0.00000
     14      11.5434      0.00000
     15      11.6937      0.00000
     16      12.5630      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1195      1.00000
      2      -9.1874      1.00000
      3      -7.8152      1.00000
      4      -5.9410      1.00000
      5      -3.4871      1.00000
      6      -0.7540      1.00000
      7       2.4954      1.00000
      8       5.3102     -0.00000
      9       5.9757     -0.00000
     10       8.4881     -0.00000
     11       8.5515     -0.00000
     12      11.0061      0.00000
     13      11.0416      0.00000
     14      11.5434      0.00000
     15      11.6952      0.00000
     16      12.5831      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1279      1.00000
      2      -8.1933      1.00000
      3      -6.8159      1.00000
      4      -4.9367      1.00000
      5      -2.4697      1.00000
      6       0.2362      1.00000
      7       3.4236      0.01777
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3079     -0.00000
     11       7.9233     -0.00000
     12       8.9740      0.00000
     13       9.1721      0.00000
     14       9.5884      0.00000
     15       9.8198      0.00000
     16      10.2663      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1279      1.00000
      2      -8.1933      1.00000
      3      -6.8159      1.00000
      4      -4.9367      1.00000
      5      -2.4697      1.00000
      6       0.2362      1.00000
      7       3.4236      0.01777
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3079     -0.00000
     11       7.9233     -0.00000
     12       8.9740      0.00000
     13       9.1721      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2664      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1279      1.00000
      2      -8.1933      1.00000
      3      -6.8159      1.00000
      4      -4.9367      1.00000
      5      -2.4697      1.00000
      6       0.2362      1.00000
      7       3.4236      0.01777
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3079     -0.00000
     11       7.9233     -0.00000
     12       8.9740      0.00000
     13       9.1721      0.00000
     14       9.5884      0.00000
     15       9.8198      0.00000
     16      10.2667      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1279      1.00000
      2      -8.1933      1.00000
      3      -6.8159      1.00000
      4      -4.9367      1.00000
      5      -2.4697      1.00000
      6       0.2362      1.00000
      7       3.4236      0.01777
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3079     -0.00000
     11       7.9233     -0.00000
     12       8.9740      0.00000
     13       9.1721      0.00000
     14       9.5884      0.00000
     15       9.8198      0.00000
     16      10.2663      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1279      1.00000
      2      -8.1933      1.00000
      3      -6.8159      1.00000
      4      -4.9367      1.00000
      5      -2.4697      1.00000
      6       0.2362      1.00000
      7       3.4236      0.01777
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3079     -0.00000
     11       7.9233     -0.00000
     12       8.9740      0.00000
     13       9.1721      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2671      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1279      1.00000
      2      -8.1933      1.00000
      3      -6.8159      1.00000
      4      -4.9367      1.00000
      5      -2.4697      1.00000
      6       0.2362      1.00000
      7       3.4236      0.01777
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3079     -0.00000
     11       7.9233     -0.00000
     12       8.9740      0.00000
     13       9.1721      0.00000
     14       9.5884      0.00000
     15       9.8198      0.00000
     16      10.2663      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6383      1.00000
      2      -6.6994      1.00000
      3      -5.3151      1.00000
      4      -3.4345      1.00000
      5      -0.9738      1.00000
      6       1.6261      1.00000
      7       3.2080      0.74633
      8       4.2291     -0.00000
      9       5.1247     -0.00000
     10       5.6164     -0.00000
     11       7.1763     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5129     -0.00000
     15       9.0361      0.00000
     16       9.6373      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6383      1.00000
      2      -6.6994      1.00000
      3      -5.3151      1.00000
      4      -3.4345      1.00000
      5      -0.9738      1.00000
      6       1.6261      1.00000
      7       3.2080      0.74633
      8       4.2291     -0.00000
      9       5.1247     -0.00000
     10       5.6164     -0.00000
     11       7.1763     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5129     -0.00000
     15       9.0361      0.00000
     16       9.6373      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6383      1.00000
      2      -6.6994      1.00000
      3      -5.3151      1.00000
      4      -3.4345      1.00000
      5      -0.9738      1.00000
      6       1.6261      1.00000
      7       3.2080      0.74633
      8       4.2291     -0.00000
      9       5.1247     -0.00000
     10       5.6164     -0.00000
     11       7.1763     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5129     -0.00000
     15       9.0362      0.00000
     16       9.6373      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6383      1.00000
      2      -6.6994      1.00000
      3      -5.3151      1.00000
      4      -3.4345      1.00000
      5      -0.9738      1.00000
      6       1.6261      1.00000
      7       3.2080      0.74633
      8       4.2291     -0.00000
      9       5.1247     -0.00000
     10       5.6164     -0.00000
     11       7.1763     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5129     -0.00000
     15       9.0361      0.00000
     16       9.6373      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6383      1.00000
      2      -6.6994      1.00000
      3      -5.3151      1.00000
      4      -3.4345      1.00000
      5      -0.9738      1.00000
      6       1.6261      1.00000
      7       3.2080      0.74633
      8       4.2291     -0.00000
      9       5.1247     -0.00000
     10       5.6164     -0.00000
     11       7.1763     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5129     -0.00000
     15       9.0362      0.00000
     16       9.6374      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6383      1.00000
      2      -6.6994      1.00000
      3      -5.3151      1.00000
      4      -3.4345      1.00000
      5      -0.9738      1.00000
      6       1.6261      1.00000
      7       3.2080      0.74633
      8       4.2291     -0.00000
      9       5.1247     -0.00000
     10       5.6164     -0.00000
     11       7.1763     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5129     -0.00000
     15       9.0361      0.00000
     16       9.6374      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6466      1.00000
      2      -4.7030      1.00000
      3      -3.3166      1.00000
      4      -1.4728      1.00000
      5      -0.2236      1.00000
      6       0.4741      1.00000
      7       1.3360      1.00000
      8       2.4220      1.00000
      9       3.7924     -0.00068
     10       4.1121     -0.00000
     11       6.2511     -0.00000
     12       6.7071     -0.00000
     13       7.7279     -0.00000
     14       8.4594     -0.00000
     15       8.9338      0.00000
     16       9.6323      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6466      1.00000
      2      -4.7030      1.00000
      3      -3.3166      1.00000
      4      -1.4728      1.00000
      5      -0.2236      1.00000
      6       0.4741      1.00000
      7       1.3360      1.00000
      8       2.4220      1.00000
      9       3.7924     -0.00068
     10       4.1121     -0.00000
     11       6.2511     -0.00000
     12       6.7071     -0.00000
     13       7.7279     -0.00000
     14       8.4589     -0.00000
     15       8.9511      0.00000
     16       9.7000      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6466      1.00000
      2      -4.7030      1.00000
      3      -3.3166      1.00000
      4      -1.4728      1.00000
      5      -0.2236      1.00000
      6       0.4741      1.00000
      7       1.3360      1.00000
      8       2.4220      1.00000
      9       3.7924     -0.00068
     10       4.1121     -0.00000
     11       6.2511     -0.00000
     12       6.7071     -0.00000
     13       7.7279     -0.00000
     14       8.4589     -0.00000
     15       8.9331      0.00000
     16       9.4017      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6466      1.00000
      2      -4.7030      1.00000
      3      -3.3166      1.00000
      4      -1.4728      1.00000
      5      -0.2236      1.00000
      6       0.4741      1.00000
      7       1.3360      1.00000
      8       2.4220      1.00000
      9       3.7924     -0.00068
     10       4.1121     -0.00000
     11       6.2511     -0.00000
     12       6.7071     -0.00000
     13       7.7279     -0.00000
     14       8.4589     -0.00000
     15       8.9331      0.00000
     16       9.4744      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6466      1.00000
      2      -4.7030      1.00000
      3      -3.3166      1.00000
      4      -1.4728      1.00000
      5      -0.2236      1.00000
      6       0.4741      1.00000
      7       1.3360      1.00000
      8       2.4220      1.00000
      9       3.7924     -0.00068
     10       4.1121     -0.00000
     11       6.2511     -0.00000
     12       6.7071     -0.00000
     13       7.7279     -0.00000
     14       8.4589     -0.00000
     15       8.9331      0.00000
     16       9.4071      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6466      1.00000
      2      -4.7030      1.00000
      3      -3.3166      1.00000
      4      -1.4728      1.00000
      5      -0.2236      1.00000
      6       0.4741      1.00000
      7       1.3360      1.00000
      8       2.4220      1.00000
      9       3.7924     -0.00068
     10       4.1121     -0.00000
     11       6.2511     -0.00000
     12       6.7071     -0.00000
     13       7.7279     -0.00000
     14       8.4589     -0.00000
     15       8.9331      0.00000
     16       9.3999      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1684      1.00000
      2      -3.1388      1.00000
      3      -2.2245      1.00000
      4      -2.2121      1.00000
      5      -1.0748      1.00000
      6      -0.6798      1.00000
      7       0.8421      1.00000
      8       1.6004      1.00000
      9       3.5849     -0.02413
     10       3.7326     -0.00253
     11       5.8346     -0.00000
     12       6.2188     -0.00000
     13       7.3994     -0.00000
     14       8.1804     -0.00000
     15       8.9990      0.00000
     16       9.2939      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1684      1.00000
      2      -3.1388      1.00000
      3      -2.2245      1.00000
      4      -2.2121      1.00000
      5      -1.0748      1.00000
      6      -0.6798      1.00000
      7       0.8421      1.00000
      8       1.6004      1.00000
      9       3.5849     -0.02413
     10       3.7326     -0.00253
     11       5.8346     -0.00000
     12       6.2188     -0.00000
     13       7.3994     -0.00000
     14       8.1804     -0.00000
     15       8.9990      0.00000
     16       9.2887      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1684      1.00000
      2      -3.1388      1.00000
      3      -2.2245      1.00000
      4      -2.2121      1.00000
      5      -1.0748      1.00000
      6      -0.6798      1.00000
      7       0.8421      1.00000
      8       1.6004      1.00000
      9       3.5849     -0.02413
     10       3.7326     -0.00253
     11       5.8346     -0.00000
     12       6.2188     -0.00000
     13       7.3994     -0.00000
     14       8.1804     -0.00000
     15       8.9990      0.00000
     16       9.2902      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8866      1.00000
      2      -6.9487      1.00000
      3      -5.5654      1.00000
      4      -3.6845      1.00000
      5      -1.2172      1.00000
      6       1.4358      1.00000
      7       4.3264     -0.00000
      8       5.4881     -0.00000
      9       5.8769     -0.00000
     10       6.5015     -0.00000
     11       6.7976     -0.00000
     12       7.3099     -0.00000
     13       7.7830     -0.00000
     14       7.8895     -0.00000
     15       8.0289     -0.00000
     16       9.4305      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8866      1.00000
      2      -6.9487      1.00000
      3      -5.5654      1.00000
      4      -3.6845      1.00000
      5      -1.2172      1.00000
      6       1.4358      1.00000
      7       4.3264     -0.00000
      8       5.4881     -0.00000
      9       5.8769     -0.00000
     10       6.5015     -0.00000
     11       6.7976     -0.00000
     12       7.3099     -0.00000
     13       7.7830     -0.00000
     14       7.8895     -0.00000
     15       8.0289     -0.00000
     16       9.4637      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8866      1.00000
      2      -6.9487      1.00000
      3      -5.5654      1.00000
      4      -3.6845      1.00000
      5      -1.2172      1.00000
      6       1.4358      1.00000
      7       4.3264     -0.00000
      8       5.4881     -0.00000
      9       5.8769     -0.00000
     10       6.5015     -0.00000
     11       6.7976     -0.00000
     12       7.3099     -0.00000
     13       7.7830     -0.00000
     14       7.8895     -0.00000
     15       8.0289     -0.00000
     16       9.4318      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1442      1.00000
      2      -5.2025      1.00000
      3      -3.8143      1.00000
      4      -1.9477      1.00000
      5       0.4322      1.00000
      6       1.9467      1.00000
      7       2.7865      1.00168
      8       3.5253     -0.03502
      9       4.4470     -0.00000
     10       4.6349     -0.00000
     11       5.5028     -0.00000
     12       6.0795     -0.00000
     13       6.6403     -0.00000
     14       7.1716     -0.00000
     15       8.4648     -0.00000
     16       8.8381      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1442      1.00000
      2      -5.2025      1.00000
      3      -3.8143      1.00000
      4      -1.9477      1.00000
      5       0.4322      1.00000
      6       1.9467      1.00000
      7       2.7865      1.00168
      8       3.5253     -0.03502
      9       4.4470     -0.00000
     10       4.6349     -0.00000
     11       5.5028     -0.00000
     12       6.0795     -0.00000
     13       6.6403     -0.00000
     14       7.1716     -0.00000
     15       8.4629     -0.00000
     16       8.8331      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1442      1.00000
      2      -5.2025      1.00000
      3      -3.8143      1.00000
      4      -1.9477      1.00000
      5       0.4322      1.00000
      6       1.9467      1.00000
      7       2.7865      1.00168
      8       3.5253     -0.03502
      9       4.4470     -0.00000
     10       4.6349     -0.00000
     11       5.5028     -0.00000
     12       6.0795     -0.00000
     13       6.6403     -0.00000
     14       7.1716     -0.00000
     15       8.4611     -0.00000
     16       8.8256      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1442      1.00000
      2      -5.2025      1.00000
      3      -3.8143      1.00000
      4      -1.9477      1.00000
      5       0.4322      1.00000
      6       1.9467      1.00000
      7       2.7865      1.00168
      8       3.5253     -0.03502
      9       4.4470     -0.00000
     10       4.6349     -0.00000
     11       5.5028     -0.00000
     12       6.0795     -0.00000
     13       6.6403     -0.00000
     14       7.1716     -0.00000
     15       8.4609     -0.00000
     16       8.8300      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1442      1.00000
      2      -5.2025      1.00000
      3      -3.8143      1.00000
      4      -1.9477      1.00000
      5       0.4322      1.00000
      6       1.9467      1.00000
      7       2.7865      1.00168
      8       3.5253     -0.03502
      9       4.4470     -0.00000
     10       4.6349     -0.00000
     11       5.5028     -0.00000
     12       6.0795     -0.00000
     13       6.6403     -0.00000
     14       7.1716     -0.00000
     15       8.4615     -0.00000
     16       8.8386      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1442      1.00000
      2      -5.2025      1.00000
      3      -3.8143      1.00000
      4      -1.9477      1.00000
      5       0.4322      1.00000
      6       1.9467      1.00000
      7       2.7865      1.00168
      8       3.5253     -0.03502
      9       4.4470     -0.00000
     10       4.6349     -0.00000
     11       5.5028     -0.00000
     12       6.0795     -0.00000
     13       6.6403     -0.00000
     14       7.1716     -0.00000
     15       8.5232     -0.00000
     16       8.9741      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -2.9579      1.00000
      3      -1.5902      1.00000
      4      -1.1652      1.00000
      5      -0.3305      1.00000
      6       0.2009      1.00000
      7       1.3174      1.00000
      8       2.8105      1.00276
      9       3.1882      0.81440
     10       4.1147     -0.00000
     11       4.8270     -0.00000
     12       5.6173     -0.00000
     13       5.8906     -0.00000
     14       6.7878     -0.00000
     15       7.9210     -0.00000
     16       8.3040     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -2.9579      1.00000
      3      -1.5902      1.00000
      4      -1.1652      1.00000
      5      -0.3305      1.00000
      6       0.2009      1.00000
      7       1.3174      1.00000
      8       2.8105      1.00276
      9       3.1882      0.81439
     10       4.1147     -0.00000
     11       4.8270     -0.00000
     12       5.6173     -0.00000
     13       5.8906     -0.00000
     14       6.7878     -0.00000
     15       7.9205     -0.00000
     16       8.3362     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -2.9579      1.00000
      3      -1.5902      1.00000
      4      -1.1652      1.00000
      5      -0.3305      1.00000
      6       0.2009      1.00000
      7       1.3174      1.00000
      8       2.8105      1.00276
      9       3.1882      0.81440
     10       4.1147     -0.00000
     11       4.8270     -0.00000
     12       5.6173     -0.00000
     13       5.8906     -0.00000
     14       6.7878     -0.00000
     15       7.9204     -0.00000
     16       8.3644     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -2.9579      1.00000
      3      -1.5902      1.00000
      4      -1.1652      1.00000
      5      -0.3305      1.00000
      6       0.2009      1.00000
      7       1.3174      1.00000
      8       2.8105      1.00276
      9       3.1882      0.81440
     10       4.1147     -0.00000
     11       4.8270     -0.00000
     12       5.6173     -0.00000
     13       5.8906     -0.00000
     14       6.7878     -0.00000
     15       7.9205     -0.00000
     16       8.3199     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -2.9579      1.00000
      3      -1.5902      1.00000
      4      -1.1652      1.00000
      5      -0.3305      1.00000
      6       0.2009      1.00000
      7       1.3174      1.00000
      8       2.8105      1.00276
      9       3.1882      0.81440
     10       4.1147     -0.00000
     11       4.8270     -0.00000
     12       5.6173     -0.00000
     13       5.8906     -0.00000
     14       6.7878     -0.00000
     15       7.9207     -0.00000
     16       8.2883     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -2.9579      1.00000
      3      -1.5902      1.00000
      4      -1.1652      1.00000
      5      -0.3305      1.00000
      6       0.2009      1.00000
      7       1.3174      1.00000
      8       2.8105      1.00276
      9       3.1882      0.81439
     10       4.1147     -0.00000
     11       4.8270     -0.00000
     12       5.6173     -0.00000
     13       5.8906     -0.00000
     14       6.7878     -0.00000
     15       7.9207     -0.00000
     16       8.3869     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1455      1.00000
      2      -3.2059      1.00000
      3      -1.8264      1.00000
      4      -0.0414      1.00000
      5       1.2471      1.00000
      6       1.2581      1.00000
      7       1.7582      1.00000
      8       2.1839      1.00000
      9       2.9222      1.01705
     10       3.4455     -0.00739
     11       4.2074     -0.00000
     12       5.3050     -0.00000
     13       5.3722     -0.00000
     14       6.0359     -0.00000
     15       7.8607     -0.00000
     16       7.9333     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1455      1.00000
      2      -3.2059      1.00000
      3      -1.8264      1.00000
      4      -0.0414      1.00000
      5       1.2471      1.00000
      6       1.2581      1.00000
      7       1.7582      1.00000
      8       2.1839      1.00000
      9       2.9222      1.01705
     10       3.4455     -0.00740
     11       4.2074     -0.00000
     12       5.3050     -0.00000
     13       5.3722     -0.00000
     14       6.0359     -0.00000
     15       7.8582     -0.00000
     16       7.9139     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1455      1.00000
      2      -3.2059      1.00000
      3      -1.8264      1.00000
      4      -0.0414      1.00000
      5       1.2471      1.00000
      6       1.2581      1.00000
      7       1.7582      1.00000
      8       2.1839      1.00000
      9       2.9222      1.01705
     10       3.4455     -0.00740
     11       4.2074     -0.00000
     12       5.3050     -0.00000
     13       5.3722     -0.00000
     14       6.0359     -0.00000
     15       7.8624     -0.00000
     16       7.9139     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6681      1.00000
      2      -1.6359      1.00000
      3      -0.7511      1.00000
      4      -0.7231      1.00000
      5       0.3752      1.00000
      6       0.7460      1.00000
      7       1.0470      1.00000
      8       1.7852      1.00000
      9       2.3356      1.00000
     10       2.6005      1.00001
     11       3.9190     -0.00002
     12       5.2048     -0.00000
     13       5.4250     -0.00000
     14       5.6166     -0.00000
     15       7.3050     -0.00000
     16       7.6307     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6681      1.00000
      2      -1.6359      1.00000
      3      -0.7511      1.00000
      4      -0.7231      1.00000
      5       0.3752      1.00000
      6       0.7460      1.00000
      7       1.0470      1.00000
      8       1.7852      1.00000
      9       2.3356      1.00000
     10       2.6005      1.00001
     11       3.9190     -0.00002
     12       5.2048     -0.00000
     13       5.4250     -0.00000
     14       5.6166     -0.00000
     15       7.3053     -0.00000
     16       7.6664     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6681      1.00000
      2      -1.6359      1.00000
      3      -0.7511      1.00000
      4      -0.7231      1.00000
      5       0.3752      1.00000
      6       0.7460      1.00000
      7       1.0470      1.00000
      8       1.7852      1.00000
      9       2.3356      1.00000
     10       2.6005      1.00001
     11       3.9190     -0.00002
     12       5.2048     -0.00000
     13       5.4250     -0.00000
     14       5.6166     -0.00000
     15       7.3050     -0.00000
     16       7.6440     -0.00000
 Fermi energy:         3.2694217920

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8628      1.00000
      2      -9.9324      1.00000
      3      -8.5642      1.00000
      4      -6.6950      1.00000
      5      -4.2558      1.00000
      6      -1.5051      1.00000
      7       1.7448      1.00000
      8       4.6670     -0.00000
      9       5.3560     -0.00000
     10       7.9085     -0.00000
     11       8.0013     -0.00000
     12      11.8868      0.00000
     13      12.2013      0.00000
     14      16.0838      0.00000
     15      16.0956      0.00000
     16      16.2410      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6150      1.00000
      2      -9.6841      1.00000
      3      -8.3146      1.00000
      4      -6.4436      1.00000
      5      -3.9991      1.00000
      6      -1.2542      1.00000
      7       1.9992      1.00000
      8       4.8850     -0.00000
      9       5.5636     -0.00000
     10       8.1081     -0.00000
     11       8.1970     -0.00000
     12      12.0258      0.00000
     13      12.3032      0.00000
     14      12.8438      0.00000
     15      13.6101      0.00000
     16      14.2600      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6150      1.00000
      2      -9.6841      1.00000
      3      -8.3146      1.00000
      4      -6.4436      1.00000
      5      -3.9991      1.00000
      6      -1.2542      1.00000
      7       1.9992      1.00000
      8       4.8850     -0.00000
      9       5.5636     -0.00000
     10       8.1081     -0.00000
     11       8.1970     -0.00000
     12      12.0258      0.00000
     13      12.3032      0.00000
     14      12.8438      0.00000
     15      13.6101      0.00000
     16      14.2087      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6150      1.00000
      2      -9.6841      1.00000
      3      -8.3146      1.00000
      4      -6.4436      1.00000
      5      -3.9991      1.00000
      6      -1.2542      1.00000
      7       1.9992      1.00000
      8       4.8850     -0.00000
      9       5.5636     -0.00000
     10       8.1081     -0.00000
     11       8.1970     -0.00000
     12      12.0258      0.00000
     13      12.3032      0.00000
     14      12.8438      0.00000
     15      13.6101      0.00000
     16      14.2226      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8717      1.00000
      2      -8.9390      1.00000
      3      -7.5655      1.00000
      4      -5.6898      1.00000
      5      -3.2318      1.00000
      6      -0.5050      1.00000
      7       2.7355      1.00053
      8       5.5099     -0.00000
      9       6.1776     -0.00000
     10       8.3971     -0.00000
     11       8.7438      0.00000
     12       9.2868      0.00000
     13       9.7405      0.00000
     14      10.8158      0.00000
     15      12.2895      0.00000
     16      12.6458      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8717      1.00000
      2      -8.9390      1.00000
      3      -7.5655      1.00000
      4      -5.6898      1.00000
      5      -3.2318      1.00000
      6      -0.5050      1.00000
      7       2.7355      1.00053
      8       5.5099     -0.00000
      9       6.1776     -0.00000
     10       8.3971     -0.00000
     11       8.7438      0.00000
     12       9.2868      0.00000
     13       9.7405      0.00000
     14      10.8158      0.00000
     15      12.2882      0.00000
     16      12.6298      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8717      1.00000
      2      -8.9390      1.00000
      3      -7.5655      1.00000
      4      -5.6898      1.00000
      5      -3.2318      1.00000
      6      -0.5050      1.00000
      7       2.7355      1.00053
      8       5.5099     -0.00000
      9       6.1776     -0.00000
     10       8.3971     -0.00000
     11       8.7438      0.00000
     12       9.2868      0.00000
     13       9.7405      0.00000
     14      10.8158      0.00000
     15      12.2885      0.00000
     16      12.6295      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6318      1.00000
      2      -7.6957      1.00000
      3      -6.3158      1.00000
      4      -4.4349      1.00000
      5      -1.9655      1.00000
      6       0.7180      1.00000
      7       3.7485     -0.00182
      8       5.0376     -0.00000
      9       5.9732     -0.00000
     10       6.7151     -0.00000
     11       7.1842     -0.00000
     12       7.3338     -0.00000
     13       8.8195      0.00000
     14       9.7179      0.00000
     15       9.9618      0.00000
     16      10.8686      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6318      1.00000
      2      -7.6957      1.00000
      3      -6.3158      1.00000
      4      -4.4349      1.00000
      5      -1.9655      1.00000
      6       0.7180      1.00000
      7       3.7485     -0.00182
      8       5.0376     -0.00000
      9       5.9732     -0.00000
     10       6.7151     -0.00000
     11       7.1842     -0.00000
     12       7.3338     -0.00000
     13       8.8195      0.00000
     14       9.7179      0.00000
     15       9.9618      0.00000
     16      10.8686      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6318      1.00000
      2      -7.6957      1.00000
      3      -6.3158      1.00000
      4      -4.4349      1.00000
      5      -1.9655      1.00000
      6       0.7180      1.00000
      7       3.7485     -0.00182
      8       5.0376     -0.00000
      9       5.9732     -0.00000
     10       6.7151     -0.00000
     11       7.1842     -0.00000
     12       7.3338     -0.00000
     13       8.8195      0.00000
     14       9.7179      0.00000
     15       9.9618      0.00000
     16      10.8686      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8925      1.00000
      2      -5.9511      1.00000
      3      -4.5645      1.00000
      4      -2.6890      1.00000
      5      -0.2822      1.00000
      6       1.2203      1.00000
      7       2.1080      1.00000
      8       2.8690      1.00797
      9       3.7839     -0.00084
     10       5.4807     -0.00000
     11       5.7054     -0.00000
     12       7.7210     -0.00000
     13       8.1956     -0.00000
     14       8.6818     -0.00000
     15       9.9680      0.00000
     16      10.8992      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8925      1.00000
      2      -5.9511      1.00000
      3      -4.5645      1.00000
      4      -2.6890      1.00000
      5      -0.2822      1.00000
      6       1.2203      1.00000
      7       2.1080      1.00000
      8       2.8690      1.00797
      9       3.7839     -0.00084
     10       5.4807     -0.00000
     11       5.7054     -0.00000
     12       7.7210     -0.00000
     13       8.1956     -0.00000
     14       8.6818     -0.00000
     15       9.9680      0.00000
     16      10.9166      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8925      1.00000
      2      -5.9511      1.00000
      3      -4.5645      1.00000
      4      -2.6890      1.00000
      5      -0.2822      1.00000
      6       1.2203      1.00000
      7       2.1080      1.00000
      8       2.8690      1.00797
      9       3.7839     -0.00084
     10       5.4807     -0.00000
     11       5.7054     -0.00000
     12       7.7210     -0.00000
     13       8.1956     -0.00000
     14       8.6818     -0.00000
     15       9.9680      0.00000
     16      10.9437      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6499      1.00000
      2      -3.7055      1.00000
      3      -2.3324      1.00000
      4      -1.9165      1.00000
      5      -1.0630      1.00000
      6      -0.5163      1.00000
      7       0.5910      1.00000
      8       2.1860      1.00000
      9       2.5967      1.00001
     10       4.6597     -0.00000
     11       4.8752     -0.00000
     12       7.1638     -0.00000
     13       7.6291     -0.00000
     14       9.7775      0.00000
     15       9.9911      0.00000
     16      10.5006      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6499      1.00000
      2      -3.7055      1.00000
      3      -2.3324      1.00000
      4      -1.9165      1.00000
      5      -1.0630      1.00000
      6      -0.5163      1.00000
      7       0.5910      1.00000
      8       2.1860      1.00000
      9       2.5967      1.00001
     10       4.6597     -0.00000
     11       4.8752     -0.00000
     12       7.1638     -0.00000
     13       7.6291     -0.00000
     14       9.7785      0.00000
     15       9.9918      0.00000
     16      10.4544      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6499      1.00000
      2      -3.7055      1.00000
      3      -2.3324      1.00000
      4      -1.9165      1.00000
      5      -1.0630      1.00000
      6      -0.5163      1.00000
      7       0.5910      1.00000
      8       2.1860      1.00000
      9       2.5967      1.00001
     10       4.6597     -0.00000
     11       4.8752     -0.00000
     12       7.1638     -0.00000
     13       7.6291     -0.00000
     14       9.7775      0.00000
     15       9.9896      0.00000
     16      10.5028      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1195      1.00000
      2      -9.1874      1.00000
      3      -7.8152      1.00000
      4      -5.9410      1.00000
      5      -3.4871      1.00000
      6      -0.7540      1.00000
      7       2.4954      1.00000
      8       5.3102     -0.00000
      9       5.9757     -0.00000
     10       8.4881     -0.00000
     11       8.5515     -0.00000
     12      11.0061      0.00000
     13      11.0416      0.00000
     14      11.5434      0.00000
     15      11.6939      0.00000
     16      12.5657      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1195      1.00000
      2      -9.1874      1.00000
      3      -7.8152      1.00000
      4      -5.9410      1.00000
      5      -3.4871      1.00000
      6      -0.7540      1.00000
      7       2.4954      1.00000
      8       5.3102     -0.00000
      9       5.9757     -0.00000
     10       8.4881     -0.00000
     11       8.5515     -0.00000
     12      11.0060      0.00000
     13      11.0416      0.00000
     14      11.5435      0.00000
     15      11.6932      0.00000
     16      12.5730      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1195      1.00000
      2      -9.1874      1.00000
      3      -7.8152      1.00000
      4      -5.9410      1.00000
      5      -3.4871      1.00000
      6      -0.7540      1.00000
      7       2.4954      1.00000
      8       5.3102     -0.00000
      9       5.9757     -0.00000
     10       8.4881     -0.00000
     11       8.5515     -0.00000
     12      11.0061      0.00000
     13      11.0416      0.00000
     14      11.5434      0.00000
     15      11.6936      0.00000
     16      12.5478      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1279      1.00000
      2      -8.1933      1.00000
      3      -6.8159      1.00000
      4      -4.9367      1.00000
      5      -2.4697      1.00000
      6       0.2362      1.00000
      7       3.4236      0.01777
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3079     -0.00000
     11       7.9233     -0.00000
     12       8.9740      0.00000
     13       9.1721      0.00000
     14       9.5884      0.00000
     15       9.8198      0.00000
     16      10.2699      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1279      1.00000
      2      -8.1933      1.00000
      3      -6.8159      1.00000
      4      -4.9367      1.00000
      5      -2.4697      1.00000
      6       0.2362      1.00000
      7       3.4236      0.01777
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3079     -0.00000
     11       7.9233     -0.00000
     12       8.9740      0.00000
     13       9.1721      0.00000
     14       9.5884      0.00000
     15       9.8198      0.00000
     16      10.2711      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1279      1.00000
      2      -8.1933      1.00000
      3      -6.8159      1.00000
      4      -4.9367      1.00000
      5      -2.4697      1.00000
      6       0.2362      1.00000
      7       3.4236      0.01777
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3079     -0.00000
     11       7.9233     -0.00000
     12       8.9740      0.00000
     13       9.1721      0.00000
     14       9.5884      0.00000
     15       9.8198      0.00000
     16      10.2669      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1279      1.00000
      2      -8.1933      1.00000
      3      -6.8159      1.00000
      4      -4.9367      1.00000
      5      -2.4697      1.00000
      6       0.2362      1.00000
      7       3.4236      0.01777
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3079     -0.00000
     11       7.9233     -0.00000
     12       8.9740      0.00000
     13       9.1721      0.00000
     14       9.5884      0.00000
     15       9.8198      0.00000
     16      10.2664      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1279      1.00000
      2      -8.1933      1.00000
      3      -6.8159      1.00000
      4      -4.9367      1.00000
      5      -2.4697      1.00000
      6       0.2362      1.00000
      7       3.4236      0.01777
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3079     -0.00000
     11       7.9233     -0.00000
     12       8.9740      0.00000
     13       9.1721      0.00000
     14       9.5884      0.00000
     15       9.8198      0.00000
     16      10.2662      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1279      1.00000
      2      -8.1933      1.00000
      3      -6.8159      1.00000
      4      -4.9367      1.00000
      5      -2.4697      1.00000
      6       0.2362      1.00000
      7       3.4236      0.01777
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3079     -0.00000
     11       7.9233     -0.00000
     12       8.9740      0.00000
     13       9.1721      0.00000
     14       9.5884      0.00000
     15       9.8198      0.00000
     16      10.2664      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6383      1.00000
      2      -6.6994      1.00000
      3      -5.3151      1.00000
      4      -3.4345      1.00000
      5      -0.9738      1.00000
      6       1.6261      1.00000
      7       3.2080      0.74633
      8       4.2291     -0.00000
      9       5.1247     -0.00000
     10       5.6164     -0.00000
     11       7.1763     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5129     -0.00000
     15       9.0361      0.00000
     16       9.6373      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6383      1.00000
      2      -6.6994      1.00000
      3      -5.3151      1.00000
      4      -3.4345      1.00000
      5      -0.9738      1.00000
      6       1.6261      1.00000
      7       3.2080      0.74633
      8       4.2291     -0.00000
      9       5.1247     -0.00000
     10       5.6164     -0.00000
     11       7.1763     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5129     -0.00000
     15       9.0361      0.00000
     16       9.6382      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6383      1.00000
      2      -6.6994      1.00000
      3      -5.3151      1.00000
      4      -3.4345      1.00000
      5      -0.9738      1.00000
      6       1.6261      1.00000
      7       3.2080      0.74633
      8       4.2291     -0.00000
      9       5.1247     -0.00000
     10       5.6164     -0.00000
     11       7.1763     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5129     -0.00000
     15       9.0362      0.00000
     16       9.6373      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6383      1.00000
      2      -6.6994      1.00000
      3      -5.3151      1.00000
      4      -3.4345      1.00000
      5      -0.9738      1.00000
      6       1.6261      1.00000
      7       3.2080      0.74633
      8       4.2291     -0.00000
      9       5.1247     -0.00000
     10       5.6164     -0.00000
     11       7.1763     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5129     -0.00000
     15       9.0361      0.00000
     16       9.6373      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6383      1.00000
      2      -6.6994      1.00000
      3      -5.3151      1.00000
      4      -3.4345      1.00000
      5      -0.9738      1.00000
      6       1.6261      1.00000
      7       3.2080      0.74633
      8       4.2291     -0.00000
      9       5.1247     -0.00000
     10       5.6164     -0.00000
     11       7.1763     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5129     -0.00000
     15       9.0361      0.00000
     16       9.6373      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6383      1.00000
      2      -6.6994      1.00000
      3      -5.3151      1.00000
      4      -3.4345      1.00000
      5      -0.9738      1.00000
      6       1.6261      1.00000
      7       3.2080      0.74633
      8       4.2291     -0.00000
      9       5.1247     -0.00000
     10       5.6164     -0.00000
     11       7.1763     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5129     -0.00000
     15       9.0361      0.00000
     16       9.6374      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6466      1.00000
      2      -4.7030      1.00000
      3      -3.3166      1.00000
      4      -1.4728      1.00000
      5      -0.2236      1.00000
      6       0.4741      1.00000
      7       1.3360      1.00000
      8       2.4220      1.00000
      9       3.7924     -0.00068
     10       4.1121     -0.00000
     11       6.2511     -0.00000
     12       6.7071     -0.00000
     13       7.7279     -0.00000
     14       8.4589     -0.00000
     15       8.9331      0.00000
     16       9.4106      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6466      1.00000
      2      -4.7030      1.00000
      3      -3.3166      1.00000
      4      -1.4728      1.00000
      5      -0.2236      1.00000
      6       0.4741      1.00000
      7       1.3360      1.00000
      8       2.4220      1.00000
      9       3.7924     -0.00068
     10       4.1121     -0.00000
     11       6.2511     -0.00000
     12       6.7071     -0.00000
     13       7.7279     -0.00000
     14       8.4589     -0.00000
     15       8.9337      0.00000
     16       9.6502      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6466      1.00000
      2      -4.7030      1.00000
      3      -3.3166      1.00000
      4      -1.4728      1.00000
      5      -0.2236      1.00000
      6       0.4741      1.00000
      7       1.3360      1.00000
      8       2.4220      1.00000
      9       3.7924     -0.00068
     10       4.1121     -0.00000
     11       6.2511     -0.00000
     12       6.7071     -0.00000
     13       7.7279     -0.00000
     14       8.4589     -0.00000
     15       8.9331      0.00000
     16       9.4007      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6466      1.00000
      2      -4.7030      1.00000
      3      -3.3166      1.00000
      4      -1.4728      1.00000
      5      -0.2236      1.00000
      6       0.4741      1.00000
      7       1.3360      1.00000
      8       2.4220      1.00000
      9       3.7924     -0.00068
     10       4.1121     -0.00000
     11       6.2511     -0.00000
     12       6.7071     -0.00000
     13       7.7279     -0.00000
     14       8.4589     -0.00000
     15       8.9331      0.00000
     16       9.3996      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6466      1.00000
      2      -4.7030      1.00000
      3      -3.3166      1.00000
      4      -1.4728      1.00000
      5      -0.2236      1.00000
      6       0.4741      1.00000
      7       1.3360      1.00000
      8       2.4220      1.00000
      9       3.7924     -0.00068
     10       4.1121     -0.00000
     11       6.2511     -0.00000
     12       6.7071     -0.00000
     13       7.7279     -0.00000
     14       8.4589     -0.00000
     15       8.9331      0.00000
     16       9.4137      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6466      1.00000
      2      -4.7030      1.00000
      3      -3.3166      1.00000
      4      -1.4728      1.00000
      5      -0.2236      1.00000
      6       0.4741      1.00000
      7       1.3360      1.00000
      8       2.4220      1.00000
      9       3.7924     -0.00068
     10       4.1121     -0.00000
     11       6.2511     -0.00000
     12       6.7071     -0.00000
     13       7.7279     -0.00000
     14       8.4589     -0.00000
     15       8.9332      0.00000
     16       9.6277      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1684      1.00000
      2      -3.1388      1.00000
      3      -2.2245      1.00000
      4      -2.2121      1.00000
      5      -1.0748      1.00000
      6      -0.6798      1.00000
      7       0.8421      1.00000
      8       1.6004      1.00000
      9       3.5849     -0.02413
     10       3.7326     -0.00253
     11       5.8346     -0.00000
     12       6.2188     -0.00000
     13       7.3994     -0.00000
     14       8.1804     -0.00000
     15       8.9990      0.00000
     16       9.2891      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1684      1.00000
      2      -3.1388      1.00000
      3      -2.2245      1.00000
      4      -2.2121      1.00000
      5      -1.0748      1.00000
      6      -0.6798      1.00000
      7       0.8421      1.00000
      8       1.6004      1.00000
      9       3.5849     -0.02413
     10       3.7326     -0.00253
     11       5.8346     -0.00000
     12       6.2188     -0.00000
     13       7.3994     -0.00000
     14       8.1804     -0.00000
     15       8.9990      0.00000
     16       9.2889      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1684      1.00000
      2      -3.1388      1.00000
      3      -2.2245      1.00000
      4      -2.2121      1.00000
      5      -1.0748      1.00000
      6      -0.6798      1.00000
      7       0.8421      1.00000
      8       1.6004      1.00000
      9       3.5849     -0.02413
     10       3.7326     -0.00253
     11       5.8346     -0.00000
     12       6.2188     -0.00000
     13       7.3994     -0.00000
     14       8.1804     -0.00000
     15       8.9990      0.00000
     16       9.2885      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8866      1.00000
      2      -6.9487      1.00000
      3      -5.5654      1.00000
      4      -3.6845      1.00000
      5      -1.2172      1.00000
      6       1.4358      1.00000
      7       4.3264     -0.00000
      8       5.4881     -0.00000
      9       5.8769     -0.00000
     10       6.5015     -0.00000
     11       6.7976     -0.00000
     12       7.3099     -0.00000
     13       7.7830     -0.00000
     14       7.8895     -0.00000
     15       8.0289     -0.00000
     16       9.6013      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8866      1.00000
      2      -6.9487      1.00000
      3      -5.5654      1.00000
      4      -3.6845      1.00000
      5      -1.2172      1.00000
      6       1.4358      1.00000
      7       4.3264     -0.00000
      8       5.4881     -0.00000
      9       5.8769     -0.00000
     10       6.5015     -0.00000
     11       6.7976     -0.00000
     12       7.3099     -0.00000
     13       7.7830     -0.00000
     14       7.8895     -0.00000
     15       8.0289     -0.00000
     16       9.5936      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8866      1.00000
      2      -6.9487      1.00000
      3      -5.5654      1.00000
      4      -3.6845      1.00000
      5      -1.2172      1.00000
      6       1.4358      1.00000
      7       4.3264     -0.00000
      8       5.4881     -0.00000
      9       5.8769     -0.00000
     10       6.5015     -0.00000
     11       6.7976     -0.00000
     12       7.3099     -0.00000
     13       7.7830     -0.00000
     14       7.8895     -0.00000
     15       8.0289     -0.00000
     16       9.4367      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1442      1.00000
      2      -5.2025      1.00000
      3      -3.8143      1.00000
      4      -1.9477      1.00000
      5       0.4322      1.00000
      6       1.9467      1.00000
      7       2.7865      1.00168
      8       3.5253     -0.03502
      9       4.4470     -0.00000
     10       4.6349     -0.00000
     11       5.5028     -0.00000
     12       6.0795     -0.00000
     13       6.6403     -0.00000
     14       7.1716     -0.00000
     15       8.4610     -0.00000
     16       8.8288      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1442      1.00000
      2      -5.2025      1.00000
      3      -3.8143      1.00000
      4      -1.9477      1.00000
      5       0.4322      1.00000
      6       1.9467      1.00000
      7       2.7865      1.00168
      8       3.5253     -0.03502
      9       4.4470     -0.00000
     10       4.6349     -0.00000
     11       5.5028     -0.00000
     12       6.0795     -0.00000
     13       6.6403     -0.00000
     14       7.1716     -0.00000
     15       8.4811     -0.00000
     16       8.8805      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1442      1.00000
      2      -5.2025      1.00000
      3      -3.8143      1.00000
      4      -1.9477      1.00000
      5       0.4322      1.00000
      6       1.9467      1.00000
      7       2.7865      1.00168
      8       3.5253     -0.03502
      9       4.4470     -0.00000
     10       4.6349     -0.00000
     11       5.5028     -0.00000
     12       6.0795     -0.00000
     13       6.6403     -0.00000
     14       7.1716     -0.00000
     15       8.4679     -0.00000
     16       8.8499      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1442      1.00000
      2      -5.2025      1.00000
      3      -3.8143      1.00000
      4      -1.9477      1.00000
      5       0.4322      1.00000
      6       1.9467      1.00000
      7       2.7865      1.00168
      8       3.5253     -0.03502
      9       4.4470     -0.00000
     10       4.6349     -0.00000
     11       5.5028     -0.00000
     12       6.0795     -0.00000
     13       6.6403     -0.00000
     14       7.1716     -0.00000
     15       8.4609     -0.00000
     16       8.8274      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1442      1.00000
      2      -5.2025      1.00000
      3      -3.8143      1.00000
      4      -1.9477      1.00000
      5       0.4322      1.00000
      6       1.9467      1.00000
      7       2.7865      1.00168
      8       3.5253     -0.03502
      9       4.4470     -0.00000
     10       4.6349     -0.00000
     11       5.5028     -0.00000
     12       6.0795     -0.00000
     13       6.6403     -0.00000
     14       7.1716     -0.00000
     15       8.4631     -0.00000
     16       8.9365      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1442      1.00000
      2      -5.2025      1.00000
      3      -3.8143      1.00000
      4      -1.9477      1.00000
      5       0.4322      1.00000
      6       1.9467      1.00000
      7       2.7865      1.00168
      8       3.5253     -0.03502
      9       4.4470     -0.00000
     10       4.6349     -0.00000
     11       5.5028     -0.00000
     12       6.0795     -0.00000
     13       6.6403     -0.00000
     14       7.1716     -0.00000
     15       8.4631     -0.00000
     16       8.8339      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -2.9579      1.00000
      3      -1.5902      1.00000
      4      -1.1652      1.00000
      5      -0.3305      1.00000
      6       0.2009      1.00000
      7       1.3174      1.00000
      8       2.8105      1.00276
      9       3.1882      0.81441
     10       4.1147     -0.00000
     11       4.8270     -0.00000
     12       5.6173     -0.00000
     13       5.8906     -0.00000
     14       6.7878     -0.00000
     15       7.9204     -0.00000
     16       8.2914     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -2.9579      1.00000
      3      -1.5902      1.00000
      4      -1.1652      1.00000
      5      -0.3305      1.00000
      6       0.2009      1.00000
      7       1.3174      1.00000
      8       2.8105      1.00276
      9       3.1882      0.81441
     10       4.1147     -0.00000
     11       4.8270     -0.00000
     12       5.6173     -0.00000
     13       5.8906     -0.00000
     14       6.7878     -0.00000
     15       7.9204     -0.00000
     16       8.3349     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -2.9579      1.00000
      3      -1.5902      1.00000
      4      -1.1652      1.00000
      5      -0.3305      1.00000
      6       0.2009      1.00000
      7       1.3174      1.00000
      8       2.8105      1.00276
      9       3.1882      0.81439
     10       4.1147     -0.00000
     11       4.8270     -0.00000
     12       5.6173     -0.00000
     13       5.8906     -0.00000
     14       6.7878     -0.00000
     15       7.9203     -0.00000
     16       8.3022     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -2.9579      1.00000
      3      -1.5902      1.00000
      4      -1.1652      1.00000
      5      -0.3305      1.00000
      6       0.2009      1.00000
      7       1.3174      1.00000
      8       2.8105      1.00276
      9       3.1882      0.81440
     10       4.1147     -0.00000
     11       4.8270     -0.00000
     12       5.6173     -0.00000
     13       5.8906     -0.00000
     14       6.7878     -0.00000
     15       7.9205     -0.00000
     16       8.3889     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -2.9579      1.00000
      3      -1.5902      1.00000
      4      -1.1652      1.00000
      5      -0.3305      1.00000
      6       0.2009      1.00000
      7       1.3174      1.00000
      8       2.8105      1.00276
      9       3.1882      0.81439
     10       4.1147     -0.00000
     11       4.8270     -0.00000
     12       5.6173     -0.00000
     13       5.8906     -0.00000
     14       6.7878     -0.00000
     15       7.9204     -0.00000
     16       8.3357     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -2.9579      1.00000
      3      -1.5902      1.00000
      4      -1.1652      1.00000
      5      -0.3305      1.00000
      6       0.2009      1.00000
      7       1.3174      1.00000
      8       2.8105      1.00276
      9       3.1882      0.81441
     10       4.1147     -0.00000
     11       4.8270     -0.00000
     12       5.6173     -0.00000
     13       5.8906     -0.00000
     14       6.7878     -0.00000
     15       7.9228     -0.00000
     16       8.3434     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1455      1.00000
      2      -3.2059      1.00000
      3      -1.8264      1.00000
      4      -0.0414      1.00000
      5       1.2471      1.00000
      6       1.2581      1.00000
      7       1.7582      1.00000
      8       2.1839      1.00000
      9       2.9222      1.01705
     10       3.4455     -0.00740
     11       4.2074     -0.00000
     12       5.3050     -0.00000
     13       5.3722     -0.00000
     14       6.0359     -0.00000
     15       7.8604     -0.00000
     16       7.9172     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1455      1.00000
      2      -3.2059      1.00000
      3      -1.8264      1.00000
      4      -0.0414      1.00000
      5       1.2471      1.00000
      6       1.2581      1.00000
      7       1.7582      1.00000
      8       2.1839      1.00000
      9       2.9222      1.01705
     10       3.4455     -0.00739
     11       4.2074     -0.00000
     12       5.3050     -0.00000
     13       5.3722     -0.00000
     14       6.0359     -0.00000
     15       7.8541     -0.00000
     16       7.9146     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1455      1.00000
      2      -3.2059      1.00000
      3      -1.8264      1.00000
      4      -0.0414      1.00000
      5       1.2471      1.00000
      6       1.2581      1.00000
      7       1.7582      1.00000
      8       2.1839      1.00000
      9       2.9222      1.01705
     10       3.4455     -0.00739
     11       4.2074     -0.00000
     12       5.3050     -0.00000
     13       5.3722     -0.00000
     14       6.0359     -0.00000
     15       7.8601     -0.00000
     16       7.9142     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6681      1.00000
      2      -1.6359      1.00000
      3      -0.7511      1.00000
      4      -0.7231      1.00000
      5       0.3752      1.00000
      6       0.7460      1.00000
      7       1.0470      1.00000
      8       1.7852      1.00000
      9       2.3356      1.00000
     10       2.6005      1.00001
     11       3.9190     -0.00002
     12       5.2048     -0.00000
     13       5.4250     -0.00000
     14       5.6166     -0.00000
     15       7.3052     -0.00000
     16       7.6583     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6681      1.00000
      2      -1.6359      1.00000
      3      -0.7511      1.00000
      4      -0.7231      1.00000
      5       0.3752      1.00000
      6       0.7460      1.00000
      7       1.0470      1.00000
      8       1.7852      1.00000
      9       2.3356      1.00000
     10       2.6005      1.00001
     11       3.9190     -0.00002
     12       5.2048     -0.00000
     13       5.4250     -0.00000
     14       5.6166     -0.00000
     15       7.3051     -0.00000
     16       7.6317     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6681      1.00000
      2      -1.6359      1.00000
      3      -0.7511      1.00000
      4      -0.7231      1.00000
      5       0.3752      1.00000
      6       0.7460      1.00000
      7       1.0470      1.00000
      8       1.7852      1.00000
      9       2.3355      1.00000
     10       2.6005      1.00001
     11       3.9190     -0.00002
     12       5.2048     -0.00000
     13       5.4250     -0.00000
     14       5.6166     -0.00000
     15       7.3051     -0.00000
     16       7.6358     -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
116.316 -62.125  -0.000  -0.066  -0.000   0.000  -0.025   0.000
-62.125  33.181   0.000   0.027   0.000  -0.000   0.015  -0.000
 -0.000   0.000   2.118  -0.000  -0.000  -0.328   0.000   0.000
 -0.066   0.027  -0.000   1.654   0.000   0.000  -0.254  -0.000
 -0.000   0.000  -0.000   0.000   2.118   0.000  -0.000  -0.328
  0.000  -0.000  -0.328   0.000   0.000   0.051  -0.000  -0.000
 -0.025   0.015   0.000  -0.254  -0.000  -0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.328  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -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      0.0009: real time      0.0009
    FORHF :  cpu time    196.3448: real time    197.0642
    FORNL :  cpu time      0.0784: real time      0.0787
    FORCOR:  cpu time      1.1804: real time      1.1831
    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
 -----------------------------------------------------------------------------------------------
   -.767E-05 -.105E-05 0.183E+03   0.505E-13 0.258E-13 -.182E+03   0.854E-05 0.669E-06 -.124E+01
   0.251E-05 -.363E-05 0.914E+02   -.455E-14 0.424E-14 -.915E+02   -.352E-05 0.412E-05 0.354E+00
   -.145E-05 -.431E-05 0.194E+00   -.139E-12 -.834E-13 -.101E+00   0.349E-05 0.600E-05 -.175E+00
   0.125E-05 -.367E-05 -.929E+02   0.139E-12 0.798E-13 0.929E+02   -.213E-05 0.479E-05 0.530E-01
   -.748E-05 -.112E-06 -.182E+03   -.408E-13 -.230E-13 0.181E+03   0.808E-05 -.591E-06 0.976E+00
 -----------------------------------------------------------------------------------------------
   -.135E-04 -.135E-04 0.459E-01   0.439E-14 0.346E-14 0.000E+00   0.145E-04 0.150E-04 -.328E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001     -0.000001     -0.093818
      0.00000      0.00000      2.33311        -0.000001     -0.000000      0.189982
      1.42873      0.82488      4.66621         0.000001      0.000001     -0.080395
      2.85746      1.64976      6.96750        -0.000001      0.000001     -0.001197
      0.00000      0.00000      9.34950         0.000001     -0.000001     -0.014572
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000002      0.012475


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88666689 eV

  energy  without entropy=      -13.88591320  energy(sigma->0) =      -13.88641566
 
 d Force =-0.3572451E-07[-0.173E-06, 0.102E-06]  d Energy = 0.7518087E-06-0.788E-06
 d Force = 0.1068514E-03[ 0.107E-03, 0.107E-03]  d Ewald  = 0.1068514E-03 0.267E-11


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


    POTLOK:  cpu time      1.1932: real time      1.1960


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




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


    WAVPRE:  cpu time      0.7459: real time      0.8735
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0515: real time      0.0516
    POTLOK:  cpu time      1.1919: real time      1.1947
    EDDIAG:  cpu time    256.0721: real time    257.0553
    CHARGE:  cpu time      0.1104: real time      0.1108
 writing wavefunctions
     LOOP+:  cpu time   3795.7174: real time   3810.9604


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


    POTLOK:  cpu time      0.4191: real time      0.4205
    SETDIJ:  cpu time      0.7681: real time      0.7696
    TRIAL :  cpu time    255.9437: real time    256.9517
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1102: real time      0.1106
    --------------------------------------------
      LOOP:  cpu time    257.2455: real time    258.4199

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4483039E-03  (-0.2041467E-02)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0011407 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45372248
  -Hartree energ DENC   =      -705.07224977
  -exchange      EXHF   =        33.32126220
  -V(xc)+E(xc)   XCENC  =       -83.53634904
  PAW double counting   =    101718.46380563  -101617.51023956
  entropy T*S    EENTRO =        -0.00076603
  eigenvalues    EBANDS =       -34.58680432
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88621226 eV

  energy without entropy =      -13.88544623  energy(sigma->0) =      -13.88595691
  exchange ACFDT corr.  =        -0.00325227  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4215: real time      0.4229
    SETDIJ:  cpu time      0.7702: real time      0.7715
    TRIAL :  cpu time    255.5816: real time    256.5756
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1110: real time      0.1114
    --------------------------------------------
      LOOP:  cpu time    256.8869: real time    257.8841

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2525505E-03  (-0.1852317E-02)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0011410 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45372248
  -Hartree energ DENC   =      -705.04466947
  -exchange      EXHF   =        33.32111622
  -V(xc)+E(xc)   XCENC  =       -83.53638127
  PAW double counting   =    101717.52862271  -101616.57505997
  entropy T*S    EENTRO =        -0.00075052
  eigenvalues    EBANDS =       -34.61392862
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88595971 eV

  energy without entropy =      -13.88520918  energy(sigma->0) =      -13.88570953
  exchange ACFDT corr.  =        -0.00326304  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4212: real time      0.4227
    SETDIJ:  cpu time      0.7695: real time      0.7709
    TRIAL :  cpu time    255.4630: real time    256.4465
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1100: real time      0.1104
    --------------------------------------------
      LOOP:  cpu time    256.7663: real time    257.7530

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6398646E-03  (-0.6467786E-05)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0011410 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45372248
  -Hartree energ DENC   =      -705.06447409
  -exchange      EXHF   =        33.32122450
  -V(xc)+E(xc)   XCENC  =       -83.53635544
  PAW double counting   =    101718.06747868  -101617.11390885
  entropy T*S    EENTRO =        -0.00075062
  eigenvalues    EBANDS =       -34.59492057
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88659957 eV

  energy without entropy =      -13.88584895  energy(sigma->0) =      -13.88634936
  exchange ACFDT corr.  =        -0.00325480  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4213: real time      0.4226
    SETDIJ:  cpu time      0.7684: real time      0.7698
    TRIAL :  cpu time    255.8568: real time    256.8460
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1098: real time      0.1102
    --------------------------------------------
      LOOP:  cpu time    257.1589: real time    258.1512

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6214871E-05  (-0.2797323E-03)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0011409 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45372248
  -Hartree energ DENC   =      -705.06484171
  -exchange      EXHF   =        33.32122612
  -V(xc)+E(xc)   XCENC  =       -83.53635457
  PAW double counting   =    101718.03640550  -101617.08283812
  entropy T*S    EENTRO =        -0.00075885
  eigenvalues    EBANDS =       -34.59455911
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88660579 eV

  energy without entropy =      -13.88584693  energy(sigma->0) =      -13.88635284
  exchange ACFDT corr.  =        -0.00325539  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4212: real time      0.4226
    SETDIJ:  cpu time      0.7704: real time      0.7718
    TRIAL :  cpu time    255.2383: real time    256.2183
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1099: real time      0.1103
    --------------------------------------------
      LOOP:  cpu time    256.5423: real time    257.5255

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3769644E-04  (-0.2611986E-03)
 number of electron      15.0000000 magnetization      -0.0000001
 augmentation part       -0.0011410 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45372248
  -Hartree energ DENC   =      -705.05445879
  -exchange      EXHF   =        33.32116893
  -V(xc)+E(xc)   XCENC  =       -83.53636818
  PAW double counting   =    101717.73117662  -101616.77761218
  entropy T*S    EENTRO =        -0.00075297
  eigenvalues    EBANDS =       -34.60482236
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88656809 eV

  energy without entropy =      -13.88581512  energy(sigma->0) =      -13.88631710
  exchange ACFDT corr.  =        -0.00325944  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4214: real time      0.4228
    SETDIJ:  cpu time      0.7700: real time      0.7714
    TRIAL :  cpu time    255.6648: real time    256.6482
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1105: real time      0.1109
    --------------------------------------------
      LOOP:  cpu time    256.9694: real time    257.9560

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8958017E-04  (-0.1439628E-05)
 number of electron      15.0000000 magnetization      -0.0000001
 augmentation part       -0.0011410 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45372248
  -Hartree energ DENC   =      -705.06193213
  -exchange      EXHF   =        33.32120927
  -V(xc)+E(xc)   XCENC  =       -83.53635869
  PAW double counting   =    101717.91306440  -101616.95949730
  entropy T*S    EENTRO =        -0.00075319
  eigenvalues    EBANDS =       -34.59749698
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88665767 eV

  energy without entropy =      -13.88590448  energy(sigma->0) =      -13.88640661
  exchange ACFDT corr.  =        -0.00325655  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4212: real time      0.4226
    SETDIJ:  cpu time      0.7704: real time      0.7718
    TRIAL :  cpu time    255.6219: real time    256.6118
    CORREC:  cpu time      0.0026: real time      0.0026
    CHARGE:  cpu time      0.1152: real time      0.1156
    --------------------------------------------
      LOOP:  cpu time    256.9317: real time    257.9247

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1380154E-05  (-0.3870840E-04)
 number of electron      15.0000000 magnetization      -0.0000001
 augmentation part       -0.0011409 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45372248
  -Hartree energ DENC   =      -705.06157782
  -exchange      EXHF   =        33.32120724
  -V(xc)+E(xc)   XCENC  =       -83.53635942
  PAW double counting   =    101717.90671633  -101616.95314841
  entropy T*S    EENTRO =        -0.00075632
  eigenvalues    EBANDS =       -34.59785050
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88665905 eV

  energy without entropy =      -13.88590272  energy(sigma->0) =      -13.88640694
  exchange ACFDT corr.  =        -0.00325665  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4219: real time      0.4233
    SETDIJ:  cpu time      0.7706: real time      0.7719
    TRIAL :  cpu time    255.4946: real time    256.4849
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1109: real time      0.1113
    --------------------------------------------
      LOOP:  cpu time    256.8006: real time    257.7940

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5488483E-05  (-0.3689042E-04)
 number of electron      15.0000000 magnetization      -0.0000001
 augmentation part       -0.0011409 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45372248
  -Hartree energ DENC   =      -705.05756996
  -exchange      EXHF   =        33.32118499
  -V(xc)+E(xc)   XCENC  =       -83.53636517
  PAW double counting   =    101717.82120402  -101616.86762427
  entropy T*S    EENTRO =        -0.00075409
  eigenvalues    EBANDS =       -34.60183357
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88665356 eV

  energy without entropy =      -13.88589947  energy(sigma->0) =      -13.88640220
  exchange ACFDT corr.  =        -0.00325819  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4206: real time      0.4220
    SETDIJ:  cpu time      0.7694: real time      0.7708
    TRIAL :  cpu time    255.3018: real time    256.2917
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1105: real time      0.1109
    --------------------------------------------
      LOOP:  cpu time    256.6050: real time    257.5980

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1256862E-04  (-0.2873018E-06)
 number of electron      15.0000000 magnetization      -0.0000001
 augmentation part       -0.0011408 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45372248
  -Hartree energ DENC   =      -705.06065769
  -exchange      EXHF   =        33.32120199
  -V(xc)+E(xc)   XCENC  =       -83.53636096
  PAW double counting   =    101718.00374162  -101617.05016974
  entropy T*S    EENTRO =        -0.00075420
  eigenvalues    EBANDS =       -34.59877399
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88666613 eV

  energy without entropy =      -13.88591193  energy(sigma->0) =      -13.88641473
  exchange ACFDT corr.  =        -0.00325710  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4210: real time      0.4224
    SETDIJ:  cpu time      0.7692: real time      0.7705
    TRIAL :  cpu time    255.5502: real time    256.5433
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    256.6026: real time    257.6005
    CHARGE:  cpu time      0.1108: real time      0.1112
    --------------------------------------------
      LOOP:  cpu time    513.4565: real time    515.4506

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2711627E-06  (-0.5351452E-05)
 number of electron      15.0000000 magnetization      -0.0000001
 augmentation part       -0.0011408 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45372248
  -Hartree energ DENC   =      -705.06061919
  -exchange      EXHF   =        33.32119427
  -V(xc)+E(xc)   XCENC  =       -83.53636091
  PAW double counting   =    101718.09857230  -101617.14500003
  entropy T*S    EENTRO =        -0.00075541
  eigenvalues    EBANDS =       -34.59881336
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88666640 eV

  energy without entropy =      -13.88591099  energy(sigma->0) =      -13.88641460
  exchange ACFDT corr.  =        -0.00325715  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0726


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7842       2 -69.6970       3 -69.7646       4 -69.7114       5 -69.8336
 
 
 
 E-fermi :   3.2694     XC(G=0):  -5.1132     alpha+bet : -8.9779

 Fermi energy:         3.2694276739

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8624      1.00000
      2      -9.9320      1.00000
      3      -8.5649      1.00000
      4      -6.6949      1.00000
      5      -4.2557      1.00000
      6      -1.5051      1.00000
      7       1.7448      1.00000
      8       4.6669     -0.00000
      9       5.3560     -0.00000
     10       7.9085     -0.00000
     11       8.0012     -0.00000
     12      11.8868      0.00000
     13      12.2013      0.00000
     14      16.0798      0.00000
     15      16.1105      0.00000
     16      16.1266      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6147      1.00000
      2      -9.6837      1.00000
      3      -8.3153      1.00000
      4      -6.4435      1.00000
      5      -3.9990      1.00000
      6      -1.2542      1.00000
      7       1.9992      1.00000
      8       4.8848     -0.00000
      9       5.5636     -0.00000
     10       8.1081     -0.00000
     11       8.1969     -0.00000
     12      12.0258      0.00000
     13      12.3031      0.00000
     14      12.8442      0.00000
     15      13.6107      0.00000
     16      14.2000      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6147      1.00000
      2      -9.6837      1.00000
      3      -8.3153      1.00000
      4      -6.4435      1.00000
      5      -3.9990      1.00000
      6      -1.2542      1.00000
      7       1.9992      1.00000
      8       4.8848     -0.00000
      9       5.5636     -0.00000
     10       8.1081     -0.00000
     11       8.1969     -0.00000
     12      12.0258      0.00000
     13      12.3031      0.00000
     14      12.8442      0.00000
     15      13.6107      0.00000
     16      14.2120      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6147      1.00000
      2      -9.6837      1.00000
      3      -8.3153      1.00000
      4      -6.4435      1.00000
      5      -3.9990      1.00000
      6      -1.2542      1.00000
      7       1.9992      1.00000
      8       4.8848     -0.00000
      9       5.5636     -0.00000
     10       8.1081     -0.00000
     11       8.1969     -0.00000
     12      12.0258      0.00000
     13      12.3031      0.00000
     14      12.8442      0.00000
     15      13.6107      0.00000
     16      14.3957      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8714      1.00000
      2      -8.9385      1.00000
      3      -7.5662      1.00000
      4      -5.6897      1.00000
      5      -3.2317      1.00000
      6      -0.5049      1.00000
      7       2.7355      1.00053
      8       5.5098     -0.00000
      9       6.1777     -0.00000
     10       8.3972     -0.00000
     11       8.7438      0.00000
     12       9.2869      0.00000
     13       9.7411      0.00000
     14      10.8149      0.00000
     15      12.2890      0.00000
     16      12.6302      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8714      1.00000
      2      -8.9385      1.00000
      3      -7.5662      1.00000
      4      -5.6897      1.00000
      5      -3.2317      1.00000
      6      -0.5049      1.00000
      7       2.7355      1.00053
      8       5.5098     -0.00000
      9       6.1777     -0.00000
     10       8.3972     -0.00000
     11       8.7438      0.00000
     12       9.2869      0.00000
     13       9.7411      0.00000
     14      10.8149      0.00000
     15      12.3521      0.00000
     16      12.6327      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8714      1.00000
      2      -8.9385      1.00000
      3      -7.5662      1.00000
      4      -5.6897      1.00000
      5      -3.2317      1.00000
      6      -0.5049      1.00000
      7       2.7355      1.00053
      8       5.5098     -0.00000
      9       6.1777     -0.00000
     10       8.3972     -0.00000
     11       8.7438      0.00000
     12       9.2869      0.00000
     13       9.7411      0.00000
     14      10.8149      0.00000
     15      12.2887      0.00000
     16      12.6296      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6315      1.00000
      2      -7.6952      1.00000
      3      -6.3166      1.00000
      4      -4.4348      1.00000
      5      -1.9654      1.00000
      6       0.7181      1.00000
      7       3.7485     -0.00182
      8       5.0380     -0.00000
      9       5.9736     -0.00000
     10       6.7149     -0.00000
     11       7.1839     -0.00000
     12       7.3334     -0.00000
     13       8.8196      0.00000
     14       9.7179      0.00000
     15       9.9618      0.00000
     16      11.0724      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6315      1.00000
      2      -7.6952      1.00000
      3      -6.3166      1.00000
      4      -4.4348      1.00000
      5      -1.9654      1.00000
      6       0.7181      1.00000
      7       3.7485     -0.00182
      8       5.0380     -0.00000
      9       5.9736     -0.00000
     10       6.7149     -0.00000
     11       7.1839     -0.00000
     12       7.3334     -0.00000
     13       8.8196      0.00000
     14       9.7179      0.00000
     15       9.9618      0.00000
     16      10.8687      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6315      1.00000
      2      -7.6952      1.00000
      3      -6.3166      1.00000
      4      -4.4348      1.00000
      5      -1.9654      1.00000
      6       0.7181      1.00000
      7       3.7485     -0.00182
      8       5.0380     -0.00000
      9       5.9736     -0.00000
     10       6.7149     -0.00000
     11       7.1839     -0.00000
     12       7.3334     -0.00000
     13       8.8196      0.00000
     14       9.7179      0.00000
     15       9.9618      0.00000
     16      10.8687      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8922      1.00000
      2      -5.9506      1.00000
      3      -4.5653      1.00000
      4      -2.6888      1.00000
      5      -0.2821      1.00000
      6       1.2207      1.00000
      7       2.1082      1.00000
      8       2.8695      1.00797
      9       3.7831     -0.00084
     10       5.4808     -0.00000
     11       5.7054     -0.00000
     12       7.7211     -0.00000
     13       8.1955     -0.00000
     14       8.6818     -0.00000
     15       9.9682      0.00000
     16      10.9452      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8922      1.00000
      2      -5.9506      1.00000
      3      -4.5653      1.00000
      4      -2.6888      1.00000
      5      -0.2821      1.00000
      6       1.2207      1.00000
      7       2.1082      1.00000
      8       2.8695      1.00797
      9       3.7831     -0.00084
     10       5.4808     -0.00000
     11       5.7054     -0.00000
     12       7.7211     -0.00000
     13       8.1955     -0.00000
     14       8.6818     -0.00000
     15       9.9681      0.00000
     16      10.9365      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8922      1.00000
      2      -5.9506      1.00000
      3      -4.5653      1.00000
      4      -2.6888      1.00000
      5      -0.2821      1.00000
      6       1.2207      1.00000
      7       2.1082      1.00000
      8       2.8695      1.00797
      9       3.7831     -0.00084
     10       5.4808     -0.00000
     11       5.7054     -0.00000
     12       7.7211     -0.00000
     13       8.1955     -0.00000
     14       8.6818     -0.00000
     15       9.9681      0.00000
     16      10.8981      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6496      1.00000
      2      -3.7050      1.00000
      3      -2.3332      1.00000
      4      -1.9162      1.00000
      5      -1.0624      1.00000
      6      -0.5164      1.00000
      7       0.5904      1.00000
      8       2.1861      1.00000
      9       2.5967      1.00001
     10       4.6598     -0.00000
     11       4.8754     -0.00000
     12       7.1639     -0.00000
     13       7.6291     -0.00000
     14       9.7775      0.00000
     15       9.9898      0.00000
     16      10.4997      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6496      1.00000
      2      -3.7050      1.00000
      3      -2.3332      1.00000
      4      -1.9162      1.00000
      5      -1.0624      1.00000
      6      -0.5164      1.00000
      7       0.5904      1.00000
      8       2.1861      1.00000
      9       2.5967      1.00001
     10       4.6598     -0.00000
     11       4.8754     -0.00000
     12       7.1639     -0.00000
     13       7.6291     -0.00000
     14       9.7774      0.00000
     15       9.9900      0.00000
     16      10.5067      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6496      1.00000
      2      -3.7050      1.00000
      3      -2.3332      1.00000
      4      -1.9162      1.00000
      5      -1.0624      1.00000
      6      -0.5164      1.00000
      7       0.5904      1.00000
      8       2.1861      1.00000
      9       2.5967      1.00001
     10       4.6598     -0.00000
     11       4.8754     -0.00000
     12       7.1639     -0.00000
     13       7.6291     -0.00000
     14       9.7774      0.00000
     15       9.9893      0.00000
     16      10.5062      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1192      1.00000
      2      -9.1869      1.00000
      3      -7.8160      1.00000
      4      -5.9409      1.00000
      5      -3.4870      1.00000
      6      -0.7539      1.00000
      7       2.4954      1.00000
      8       5.3101     -0.00000
      9       5.9757     -0.00000
     10       8.4882     -0.00000
     11       8.5515     -0.00000
     12      11.0064      0.00000
     13      11.0418      0.00000
     14      11.5437      0.00000
     15      11.6941      0.00000
     16      12.5962      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1192      1.00000
      2      -9.1869      1.00000
      3      -7.8160      1.00000
      4      -5.9409      1.00000
      5      -3.4870      1.00000
      6      -0.7539      1.00000
      7       2.4954      1.00000
      8       5.3101     -0.00000
      9       5.9757     -0.00000
     10       8.4882     -0.00000
     11       8.5515     -0.00000
     12      11.0064      0.00000
     13      11.0418      0.00000
     14      11.5437      0.00000
     15      11.6944      0.00000
     16      12.5612      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1192      1.00000
      2      -9.1869      1.00000
      3      -7.8160      1.00000
      4      -5.9409      1.00000
      5      -3.4870      1.00000
      6      -0.7539      1.00000
      7       2.4954      1.00000
      8       5.3101     -0.00000
      9       5.9757     -0.00000
     10       8.4882     -0.00000
     11       8.5515     -0.00000
     12      11.0064      0.00000
     13      11.0418      0.00000
     14      11.5437      0.00000
     15      11.6953      0.00000
     16      12.5799      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1276      1.00000
      2      -8.1928      1.00000
      3      -6.8167      1.00000
      4      -4.9366      1.00000
      5      -2.4696      1.00000
      6       0.2363      1.00000
      7       3.4236      0.01779
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3081     -0.00000
     11       7.9238     -0.00000
     12       8.9739      0.00000
     13       9.1717      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2668      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1276      1.00000
      2      -8.1928      1.00000
      3      -6.8167      1.00000
      4      -4.9366      1.00000
      5      -2.4696      1.00000
      6       0.2363      1.00000
      7       3.4236      0.01779
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3081     -0.00000
     11       7.9238     -0.00000
     12       8.9739      0.00000
     13       9.1717      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2670      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1276      1.00000
      2      -8.1928      1.00000
      3      -6.8167      1.00000
      4      -4.9366      1.00000
      5      -2.4696      1.00000
      6       0.2363      1.00000
      7       3.4236      0.01779
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3081     -0.00000
     11       7.9238     -0.00000
     12       8.9739      0.00000
     13       9.1717      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2672      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1276      1.00000
      2      -8.1928      1.00000
      3      -6.8167      1.00000
      4      -4.9366      1.00000
      5      -2.4696      1.00000
      6       0.2363      1.00000
      7       3.4236      0.01779
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3081     -0.00000
     11       7.9238     -0.00000
     12       8.9739      0.00000
     13       9.1717      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2668      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1276      1.00000
      2      -8.1928      1.00000
      3      -6.8167      1.00000
      4      -4.9366      1.00000
      5      -2.4696      1.00000
      6       0.2363      1.00000
      7       3.4236      0.01779
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3081     -0.00000
     11       7.9238     -0.00000
     12       8.9739      0.00000
     13       9.1717      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2675      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1276      1.00000
      2      -8.1928      1.00000
      3      -6.8167      1.00000
      4      -4.9366      1.00000
      5      -2.4696      1.00000
      6       0.2363      1.00000
      7       3.4236      0.01779
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3081     -0.00000
     11       7.9238     -0.00000
     12       8.9739      0.00000
     13       9.1717      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2668      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6380      1.00000
      2      -6.6990      1.00000
      3      -5.3158      1.00000
      4      -3.4344      1.00000
      5      -0.9737      1.00000
      6       1.6262      1.00000
      7       3.2083      0.74631
      8       4.2297     -0.00000
      9       5.1246     -0.00000
     10       5.6157     -0.00000
     11       7.1764     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0365      0.00000
     16       9.6374      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6380      1.00000
      2      -6.6990      1.00000
      3      -5.3158      1.00000
      4      -3.4344      1.00000
      5      -0.9737      1.00000
      6       1.6262      1.00000
      7       3.2083      0.74631
      8       4.2297     -0.00000
      9       5.1246     -0.00000
     10       5.6157     -0.00000
     11       7.1764     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0365      0.00000
     16       9.6374      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6380      1.00000
      2      -6.6990      1.00000
      3      -5.3158      1.00000
      4      -3.4344      1.00000
      5      -0.9737      1.00000
      6       1.6262      1.00000
      7       3.2083      0.74631
      8       4.2297     -0.00000
      9       5.1246     -0.00000
     10       5.6157     -0.00000
     11       7.1764     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0365      0.00000
     16       9.6374      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6380      1.00000
      2      -6.6990      1.00000
      3      -5.3158      1.00000
      4      -3.4344      1.00000
      5      -0.9737      1.00000
      6       1.6262      1.00000
      7       3.2083      0.74631
      8       4.2297     -0.00000
      9       5.1246     -0.00000
     10       5.6157     -0.00000
     11       7.1764     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0365      0.00000
     16       9.6374      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6380      1.00000
      2      -6.6990      1.00000
      3      -5.3158      1.00000
      4      -3.4344      1.00000
      5      -0.9737      1.00000
      6       1.6262      1.00000
      7       3.2083      0.74631
      8       4.2297     -0.00000
      9       5.1246     -0.00000
     10       5.6157     -0.00000
     11       7.1764     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0365      0.00000
     16       9.6374      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6380      1.00000
      2      -6.6990      1.00000
      3      -5.3158      1.00000
      4      -3.4344      1.00000
      5      -0.9737      1.00000
      6       1.6262      1.00000
      7       3.2083      0.74631
      8       4.2297     -0.00000
      9       5.1246     -0.00000
     10       5.6157     -0.00000
     11       7.1764     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0365      0.00000
     16       9.6374      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6463      1.00000
      2      -4.7025      1.00000
      3      -3.3173      1.00000
      4      -1.4727      1.00000
      5      -0.2233      1.00000
      6       0.4745      1.00000
      7       1.3360      1.00000
      8       2.4215      1.00000
      9       3.7924     -0.00068
     10       4.1123     -0.00000
     11       6.2512     -0.00000
     12       6.7070     -0.00000
     13       7.7283     -0.00000
     14       8.4591     -0.00000
     15       8.9340      0.00000
     16       9.6198      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6463      1.00000
      2      -4.7025      1.00000
      3      -3.3173      1.00000
      4      -1.4727      1.00000
      5      -0.2233      1.00000
      6       0.4745      1.00000
      7       1.3360      1.00000
      8       2.4215      1.00000
      9       3.7924     -0.00068
     10       4.1123     -0.00000
     11       6.2512     -0.00000
     12       6.7070     -0.00000
     13       7.7283     -0.00000
     14       8.4588     -0.00000
     15       8.9446      0.00000
     16       9.6936      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6463      1.00000
      2      -4.7025      1.00000
      3      -3.3173      1.00000
      4      -1.4727      1.00000
      5      -0.2233      1.00000
      6       0.4745      1.00000
      7       1.3360      1.00000
      8       2.4215      1.00000
      9       3.7924     -0.00068
     10       4.1123     -0.00000
     11       6.2512     -0.00000
     12       6.7070     -0.00000
     13       7.7283     -0.00000
     14       8.4589     -0.00000
     15       8.9336      0.00000
     16       9.4007      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6463      1.00000
      2      -4.7025      1.00000
      3      -3.3173      1.00000
      4      -1.4727      1.00000
      5      -0.2233      1.00000
      6       0.4745      1.00000
      7       1.3360      1.00000
      8       2.4215      1.00000
      9       3.7924     -0.00068
     10       4.1123     -0.00000
     11       6.2512     -0.00000
     12       6.7070     -0.00000
     13       7.7283     -0.00000
     14       8.4589     -0.00000
     15       8.9336      0.00000
     16       9.4477      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6463      1.00000
      2      -4.7025      1.00000
      3      -3.3173      1.00000
      4      -1.4727      1.00000
      5      -0.2233      1.00000
      6       0.4745      1.00000
      7       1.3360      1.00000
      8       2.4215      1.00000
      9       3.7924     -0.00068
     10       4.1123     -0.00000
     11       6.2512     -0.00000
     12       6.7070     -0.00000
     13       7.7283     -0.00000
     14       8.4589     -0.00000
     15       8.9336      0.00000
     16       9.4027      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6463      1.00000
      2      -4.7025      1.00000
      3      -3.3173      1.00000
      4      -1.4727      1.00000
      5      -0.2233      1.00000
      6       0.4745      1.00000
      7       1.3360      1.00000
      8       2.4215      1.00000
      9       3.7924     -0.00068
     10       4.1123     -0.00000
     11       6.2512     -0.00000
     12       6.7070     -0.00000
     13       7.7283     -0.00000
     14       8.4589     -0.00000
     15       8.9336      0.00000
     16       9.3994      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1678      1.00000
      2      -3.1388      1.00000
      3      -2.2240      1.00000
      4      -2.2115      1.00000
      5      -1.0758      1.00000
      6      -0.6803      1.00000
      7       0.8421      1.00000
      8       1.6006      1.00000
      9       3.5848     -0.02413
     10       3.7328     -0.00253
     11       5.8348     -0.00000
     12       6.2188     -0.00000
     13       7.3996     -0.00000
     14       8.1807     -0.00000
     15       8.9995      0.00000
     16       9.2923      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1678      1.00000
      2      -3.1388      1.00000
      3      -2.2240      1.00000
      4      -2.2115      1.00000
      5      -1.0758      1.00000
      6      -0.6803      1.00000
      7       0.8421      1.00000
      8       1.6006      1.00000
      9       3.5848     -0.02413
     10       3.7328     -0.00253
     11       5.8348     -0.00000
     12       6.2188     -0.00000
     13       7.3996     -0.00000
     14       8.1807     -0.00000
     15       8.9995      0.00000
     16       9.2881      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1678      1.00000
      2      -3.1388      1.00000
      3      -2.2240      1.00000
      4      -2.2115      1.00000
      5      -1.0758      1.00000
      6      -0.6803      1.00000
      7       0.8421      1.00000
      8       1.6006      1.00000
      9       3.5848     -0.02413
     10       3.7329     -0.00253
     11       5.8348     -0.00000
     12       6.2188     -0.00000
     13       7.3996     -0.00000
     14       8.1807     -0.00000
     15       8.9995      0.00000
     16       9.2894      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8863      1.00000
      2      -6.9483      1.00000
      3      -5.5661      1.00000
      4      -3.6843      1.00000
      5      -1.2171      1.00000
      6       1.4359      1.00000
      7       4.3263     -0.00000
      8       5.4886     -0.00000
      9       5.8770     -0.00000
     10       6.5020     -0.00000
     11       6.7982     -0.00000
     12       7.3093     -0.00000
     13       7.7820     -0.00000
     14       7.8897     -0.00000
     15       8.0286     -0.00000
     16       9.4278      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8863      1.00000
      2      -6.9483      1.00000
      3      -5.5661      1.00000
      4      -3.6843      1.00000
      5      -1.2171      1.00000
      6       1.4359      1.00000
      7       4.3263     -0.00000
      8       5.4886     -0.00000
      9       5.8770     -0.00000
     10       6.5020     -0.00000
     11       6.7982     -0.00000
     12       7.3093     -0.00000
     13       7.7820     -0.00000
     14       7.8897     -0.00000
     15       8.0286     -0.00000
     16       9.4525      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8863      1.00000
      2      -6.9483      1.00000
      3      -5.5661      1.00000
      4      -3.6843      1.00000
      5      -1.2171      1.00000
      6       1.4359      1.00000
      7       4.3263     -0.00000
      8       5.4886     -0.00000
      9       5.8770     -0.00000
     10       6.5020     -0.00000
     11       6.7982     -0.00000
     12       7.3093     -0.00000
     13       7.7820     -0.00000
     14       7.8897     -0.00000
     15       8.0286     -0.00000
     16       9.4287      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1439      1.00000
      2      -5.2021      1.00000
      3      -3.8150      1.00000
      4      -1.9476      1.00000
      5       0.4324      1.00000
      6       1.9470      1.00000
      7       2.7866      1.00168
      8       3.5258     -0.03502
      9       4.4461     -0.00000
     10       4.6352     -0.00000
     11       5.5033     -0.00000
     12       6.0795     -0.00000
     13       6.6402     -0.00000
     14       7.1711     -0.00000
     15       8.4636     -0.00000
     16       8.8362      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1439      1.00000
      2      -5.2021      1.00000
      3      -3.8150      1.00000
      4      -1.9476      1.00000
      5       0.4324      1.00000
      6       1.9470      1.00000
      7       2.7866      1.00168
      8       3.5258     -0.03502
      9       4.4461     -0.00000
     10       4.6352     -0.00000
     11       5.5033     -0.00000
     12       6.0795     -0.00000
     13       6.6402     -0.00000
     14       7.1711     -0.00000
     15       8.4621     -0.00000
     16       8.8322      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1439      1.00000
      2      -5.2021      1.00000
      3      -3.8150      1.00000
      4      -1.9476      1.00000
      5       0.4324      1.00000
      6       1.9470      1.00000
      7       2.7866      1.00168
      8       3.5258     -0.03502
      9       4.4461     -0.00000
     10       4.6352     -0.00000
     11       5.5033     -0.00000
     12       6.0795     -0.00000
     13       6.6402     -0.00000
     14       7.1711     -0.00000
     15       8.4607     -0.00000
     16       8.8258      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1439      1.00000
      2      -5.2021      1.00000
      3      -3.8150      1.00000
      4      -1.9476      1.00000
      5       0.4324      1.00000
      6       1.9470      1.00000
      7       2.7866      1.00168
      8       3.5258     -0.03502
      9       4.4461     -0.00000
     10       4.6352     -0.00000
     11       5.5033     -0.00000
     12       6.0795     -0.00000
     13       6.6402     -0.00000
     14       7.1711     -0.00000
     15       8.4603     -0.00000
     16       8.8288      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1439      1.00000
      2      -5.2021      1.00000
      3      -3.8150      1.00000
      4      -1.9476      1.00000
      5       0.4324      1.00000
      6       1.9470      1.00000
      7       2.7866      1.00168
      8       3.5258     -0.03502
      9       4.4461     -0.00000
     10       4.6352     -0.00000
     11       5.5033     -0.00000
     12       6.0795     -0.00000
     13       6.6402     -0.00000
     14       7.1711     -0.00000
     15       8.4610     -0.00000
     16       8.8362      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1439      1.00000
      2      -5.2021      1.00000
      3      -3.8150      1.00000
      4      -1.9476      1.00000
      5       0.4324      1.00000
      6       1.9470      1.00000
      7       2.7866      1.00168
      8       3.5258     -0.03502
      9       4.4461     -0.00000
     10       4.6352     -0.00000
     11       5.5033     -0.00000
     12       6.0795     -0.00000
     13       6.6402     -0.00000
     14       7.1711     -0.00000
     15       8.5117     -0.00000
     16       8.9302      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8972      1.00000
      2      -2.9573      1.00000
      3      -1.5910      1.00000
      4      -1.1649      1.00000
      5      -0.3300      1.00000
      6       0.2008      1.00000
      7       1.3168      1.00000
      8       2.8107      1.00276
      9       3.1882      0.81439
     10       4.1150     -0.00000
     11       4.8271     -0.00000
     12       5.6174     -0.00000
     13       5.8908     -0.00000
     14       6.7871     -0.00000
     15       7.9207     -0.00000
     16       8.3013     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8972      1.00000
      2      -2.9573      1.00000
      3      -1.5910      1.00000
      4      -1.1649      1.00000
      5      -0.3300      1.00000
      6       0.2008      1.00000
      7       1.3168      1.00000
      8       2.8107      1.00276
      9       3.1882      0.81439
     10       4.1150     -0.00000
     11       4.8272     -0.00000
     12       5.6174     -0.00000
     13       5.8908     -0.00000
     14       6.7871     -0.00000
     15       7.9204     -0.00000
     16       8.3333     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8972      1.00000
      2      -2.9573      1.00000
      3      -1.5910      1.00000
      4      -1.1649      1.00000
      5      -0.3300      1.00000
      6       0.2008      1.00000
      7       1.3168      1.00000
      8       2.8107      1.00276
      9       3.1882      0.81439
     10       4.1150     -0.00000
     11       4.8272     -0.00000
     12       5.6174     -0.00000
     13       5.8908     -0.00000
     14       6.7871     -0.00000
     15       7.9203     -0.00000
     16       8.3605     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8972      1.00000
      2      -2.9573      1.00000
      3      -1.5910      1.00000
      4      -1.1649      1.00000
      5      -0.3300      1.00000
      6       0.2008      1.00000
      7       1.3168      1.00000
      8       2.8107      1.00276
      9       3.1882      0.81439
     10       4.1150     -0.00000
     11       4.8272     -0.00000
     12       5.6174     -0.00000
     13       5.8908     -0.00000
     14       6.7871     -0.00000
     15       7.9204     -0.00000
     16       8.3169     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8972      1.00000
      2      -2.9573      1.00000
      3      -1.5910      1.00000
      4      -1.1649      1.00000
      5      -0.3300      1.00000
      6       0.2008      1.00000
      7       1.3168      1.00000
      8       2.8107      1.00276
      9       3.1882      0.81439
     10       4.1150     -0.00000
     11       4.8272     -0.00000
     12       5.6174     -0.00000
     13       5.8908     -0.00000
     14       6.7871     -0.00000
     15       7.9204     -0.00000
     16       8.2882     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8972      1.00000
      2      -2.9573      1.00000
      3      -1.5910      1.00000
      4      -1.1649      1.00000
      5      -0.3300      1.00000
      6       0.2008      1.00000
      7       1.3168      1.00000
      8       2.8107      1.00276
      9       3.1882      0.81439
     10       4.1150     -0.00000
     11       4.8272     -0.00000
     12       5.6174     -0.00000
     13       5.8908     -0.00000
     14       6.7871     -0.00000
     15       7.9205     -0.00000
     16       8.3826     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1452      1.00000
      2      -3.2053      1.00000
      3      -1.8272      1.00000
      4      -0.0413      1.00000
      5       1.2472      1.00000
      6       1.2587      1.00000
      7       1.7584      1.00000
      8       2.1842      1.00000
      9       2.9226      1.01705
     10       3.4444     -0.00736
     11       4.2071     -0.00000
     12       5.3051     -0.00000
     13       5.3722     -0.00000
     14       6.0361     -0.00000
     15       7.8591     -0.00000
     16       7.9250     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1452      1.00000
      2      -3.2053      1.00000
      3      -1.8272      1.00000
      4      -0.0413      1.00000
      5       1.2472      1.00000
      6       1.2587      1.00000
      7       1.7584      1.00000
      8       2.1842      1.00000
      9       2.9226      1.01705
     10       3.4444     -0.00736
     11       4.2071     -0.00000
     12       5.3051     -0.00000
     13       5.3722     -0.00000
     14       6.0361     -0.00000
     15       7.8571     -0.00000
     16       7.9140     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1452      1.00000
      2      -3.2053      1.00000
      3      -1.8272      1.00000
      4      -0.0413      1.00000
      5       1.2472      1.00000
      6       1.2587      1.00000
      7       1.7584      1.00000
      8       2.1842      1.00000
      9       2.9226      1.01705
     10       3.4444     -0.00736
     11       4.2071     -0.00000
     12       5.3051     -0.00000
     13       5.3722     -0.00000
     14       6.0361     -0.00000
     15       7.8605     -0.00000
     16       7.9140     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6674      1.00000
      2      -1.6360      1.00000
      3      -0.7506      1.00000
      4      -0.7224      1.00000
      5       0.3741      1.00000
      6       0.7456      1.00000
      7       1.0473      1.00000
      8       1.7855      1.00000
      9       2.3357      1.00000
     10       2.6003      1.00001
     11       3.9185     -0.00002
     12       5.2050     -0.00000
     13       5.4248     -0.00000
     14       5.6169     -0.00000
     15       7.3052     -0.00000
     16       7.6304     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6674      1.00000
      2      -1.6360      1.00000
      3      -0.7506      1.00000
      4      -0.7224      1.00000
      5       0.3741      1.00000
      6       0.7456      1.00000
      7       1.0473      1.00000
      8       1.7855      1.00000
      9       2.3357      1.00000
     10       2.6003      1.00001
     11       3.9185     -0.00002
     12       5.2050     -0.00000
     13       5.4248     -0.00000
     14       5.6169     -0.00000
     15       7.3053     -0.00000
     16       7.6624     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6674      1.00000
      2      -1.6360      1.00000
      3      -0.7506      1.00000
      4      -0.7224      1.00000
      5       0.3741      1.00000
      6       0.7456      1.00000
      7       1.0473      1.00000
      8       1.7855      1.00000
      9       2.3357      1.00000
     10       2.6003      1.00001
     11       3.9185     -0.00002
     12       5.2050     -0.00000
     13       5.4248     -0.00000
     14       5.6169     -0.00000
     15       7.3052     -0.00000
     16       7.6416     -0.00000
 Fermi energy:         3.2694276739

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8624      1.00000
      2      -9.9320      1.00000
      3      -8.5649      1.00000
      4      -6.6949      1.00000
      5      -4.2557      1.00000
      6      -1.5051      1.00000
      7       1.7448      1.00000
      8       4.6669     -0.00000
      9       5.3560     -0.00000
     10       7.9085     -0.00000
     11       8.0012     -0.00000
     12      11.8868      0.00000
     13      12.2013      0.00000
     14      16.0831      0.00000
     15      16.0906      0.00000
     16      16.2233      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6147      1.00000
      2      -9.6837      1.00000
      3      -8.3153      1.00000
      4      -6.4435      1.00000
      5      -3.9990      1.00000
      6      -1.2542      1.00000
      7       1.9992      1.00000
      8       4.8848     -0.00000
      9       5.5636     -0.00000
     10       8.1081     -0.00000
     11       8.1969     -0.00000
     12      12.0258      0.00000
     13      12.3031      0.00000
     14      12.8442      0.00000
     15      13.6107      0.00000
     16      14.2473      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6147      1.00000
      2      -9.6837      1.00000
      3      -8.3153      1.00000
      4      -6.4435      1.00000
      5      -3.9990      1.00000
      6      -1.2542      1.00000
      7       1.9992      1.00000
      8       4.8848     -0.00000
      9       5.5636     -0.00000
     10       8.1081     -0.00000
     11       8.1969     -0.00000
     12      12.0258      0.00000
     13      12.3031      0.00000
     14      12.8442      0.00000
     15      13.6107      0.00000
     16      14.2068      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6147      1.00000
      2      -9.6837      1.00000
      3      -8.3153      1.00000
      4      -6.4435      1.00000
      5      -3.9990      1.00000
      6      -1.2542      1.00000
      7       1.9992      1.00000
      8       4.8848     -0.00000
      9       5.5636     -0.00000
     10       8.1081     -0.00000
     11       8.1969     -0.00000
     12      12.0258      0.00000
     13      12.3031      0.00000
     14      12.8442      0.00000
     15      13.6107      0.00000
     16      14.2172      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8714      1.00000
      2      -8.9385      1.00000
      3      -7.5662      1.00000
      4      -5.6897      1.00000
      5      -3.2317      1.00000
      6      -0.5049      1.00000
      7       2.7355      1.00053
      8       5.5098     -0.00000
      9       6.1777     -0.00000
     10       8.3972     -0.00000
     11       8.7438      0.00000
     12       9.2869      0.00000
     13       9.7411      0.00000
     14      10.8149      0.00000
     15      12.2892      0.00000
     16      12.6421      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8714      1.00000
      2      -8.9385      1.00000
      3      -7.5662      1.00000
      4      -5.6897      1.00000
      5      -3.2317      1.00000
      6      -0.5049      1.00000
      7       2.7355      1.00053
      8       5.5098     -0.00000
      9       6.1777     -0.00000
     10       8.3972     -0.00000
     11       8.7438      0.00000
     12       9.2869      0.00000
     13       9.7411      0.00000
     14      10.8149      0.00000
     15      12.2882      0.00000
     16      12.6297      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8714      1.00000
      2      -8.9385      1.00000
      3      -7.5662      1.00000
      4      -5.6897      1.00000
      5      -3.2317      1.00000
      6      -0.5049      1.00000
      7       2.7355      1.00053
      8       5.5098     -0.00000
      9       6.1777     -0.00000
     10       8.3972     -0.00000
     11       8.7438      0.00000
     12       9.2869      0.00000
     13       9.7411      0.00000
     14      10.8149      0.00000
     15      12.2884      0.00000
     16      12.6296      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6315      1.00000
      2      -7.6952      1.00000
      3      -6.3166      1.00000
      4      -4.4348      1.00000
      5      -1.9654      1.00000
      6       0.7181      1.00000
      7       3.7485     -0.00182
      8       5.0380     -0.00000
      9       5.9736     -0.00000
     10       6.7149     -0.00000
     11       7.1839     -0.00000
     12       7.3334     -0.00000
     13       8.8196      0.00000
     14       9.7179      0.00000
     15       9.9618      0.00000
     16      10.8687      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6315      1.00000
      2      -7.6952      1.00000
      3      -6.3166      1.00000
      4      -4.4348      1.00000
      5      -1.9654      1.00000
      6       0.7181      1.00000
      7       3.7485     -0.00182
      8       5.0380     -0.00000
      9       5.9736     -0.00000
     10       6.7149     -0.00000
     11       7.1839     -0.00000
     12       7.3334     -0.00000
     13       8.8196      0.00000
     14       9.7179      0.00000
     15       9.9618      0.00000
     16      10.8687      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6315      1.00000
      2      -7.6952      1.00000
      3      -6.3166      1.00000
      4      -4.4348      1.00000
      5      -1.9654      1.00000
      6       0.7181      1.00000
      7       3.7485     -0.00182
      8       5.0380     -0.00000
      9       5.9736     -0.00000
     10       6.7149     -0.00000
     11       7.1839     -0.00000
     12       7.3334     -0.00000
     13       8.8196      0.00000
     14       9.7179      0.00000
     15       9.9618      0.00000
     16      10.8687      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8922      1.00000
      2      -5.9506      1.00000
      3      -4.5653      1.00000
      4      -2.6888      1.00000
      5      -0.2821      1.00000
      6       1.2207      1.00000
      7       2.1082      1.00000
      8       2.8695      1.00797
      9       3.7831     -0.00084
     10       5.4808     -0.00000
     11       5.7054     -0.00000
     12       7.7211     -0.00000
     13       8.1955     -0.00000
     14       8.6818     -0.00000
     15       9.9681      0.00000
     16      10.8948      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8922      1.00000
      2      -5.9506      1.00000
      3      -4.5653      1.00000
      4      -2.6888      1.00000
      5      -0.2821      1.00000
      6       1.2207      1.00000
      7       2.1082      1.00000
      8       2.8695      1.00797
      9       3.7831     -0.00084
     10       5.4808     -0.00000
     11       5.7054     -0.00000
     12       7.7211     -0.00000
     13       8.1955     -0.00000
     14       8.6818     -0.00000
     15       9.9681      0.00000
     16      10.9134      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8922      1.00000
      2      -5.9506      1.00000
      3      -4.5653      1.00000
      4      -2.6888      1.00000
      5      -0.2821      1.00000
      6       1.2207      1.00000
      7       2.1082      1.00000
      8       2.8695      1.00797
      9       3.7831     -0.00084
     10       5.4808     -0.00000
     11       5.7054     -0.00000
     12       7.7211     -0.00000
     13       8.1955     -0.00000
     14       8.6818     -0.00000
     15       9.9681      0.00000
     16      10.9430      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6496      1.00000
      2      -3.7050      1.00000
      3      -2.3332      1.00000
      4      -1.9162      1.00000
      5      -1.0624      1.00000
      6      -0.5164      1.00000
      7       0.5904      1.00000
      8       2.1861      1.00000
      9       2.5967      1.00001
     10       4.6598     -0.00000
     11       4.8754     -0.00000
     12       7.1639     -0.00000
     13       7.6291     -0.00000
     14       9.7774      0.00000
     15       9.9906      0.00000
     16      10.4999      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6496      1.00000
      2      -3.7050      1.00000
      3      -2.3332      1.00000
      4      -1.9162      1.00000
      5      -1.0624      1.00000
      6      -0.5164      1.00000
      7       0.5904      1.00000
      8       2.1861      1.00000
      9       2.5967      1.00001
     10       4.6598     -0.00000
     11       4.8754     -0.00000
     12       7.1639     -0.00000
     13       7.6291     -0.00000
     14       9.7781      0.00000
     15       9.9909      0.00000
     16      10.4507      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6496      1.00000
      2      -3.7050      1.00000
      3      -2.3332      1.00000
      4      -1.9162      1.00000
      5      -1.0624      1.00000
      6      -0.5164      1.00000
      7       0.5904      1.00000
      8       2.1861      1.00000
      9       2.5967      1.00001
     10       4.6598     -0.00000
     11       4.8754     -0.00000
     12       7.1639     -0.00000
     13       7.6291     -0.00000
     14       9.7774      0.00000
     15       9.9895      0.00000
     16      10.5024      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1192      1.00000
      2      -9.1869      1.00000
      3      -7.8160      1.00000
      4      -5.9409      1.00000
      5      -3.4870      1.00000
      6      -0.7539      1.00000
      7       2.4954      1.00000
      8       5.3101     -0.00000
      9       5.9757     -0.00000
     10       8.4882     -0.00000
     11       8.5515     -0.00000
     12      11.0064      0.00000
     13      11.0418      0.00000
     14      11.5438      0.00000
     15      11.6944      0.00000
     16      12.5637      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1192      1.00000
      2      -9.1869      1.00000
      3      -7.8160      1.00000
      4      -5.9409      1.00000
      5      -3.4870      1.00000
      6      -0.7539      1.00000
      7       2.4954      1.00000
      8       5.3101     -0.00000
      9       5.9757     -0.00000
     10       8.4882     -0.00000
     11       8.5515     -0.00000
     12      11.0064      0.00000
     13      11.0418      0.00000
     14      11.5438      0.00000
     15      11.6941      0.00000
     16      12.5729      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1192      1.00000
      2      -9.1869      1.00000
      3      -7.8160      1.00000
      4      -5.9409      1.00000
      5      -3.4870      1.00000
      6      -0.7539      1.00000
      7       2.4954      1.00000
      8       5.3101     -0.00000
      9       5.9757     -0.00000
     10       8.4882     -0.00000
     11       8.5515     -0.00000
     12      11.0064      0.00000
     13      11.0418      0.00000
     14      11.5437      0.00000
     15      11.6943      0.00000
     16      12.5457      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1276      1.00000
      2      -8.1928      1.00000
      3      -6.8167      1.00000
      4      -4.9366      1.00000
      5      -2.4696      1.00000
      6       0.2363      1.00000
      7       3.4236      0.01779
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3081     -0.00000
     11       7.9238     -0.00000
     12       8.9739      0.00000
     13       9.1717      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2695      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1276      1.00000
      2      -8.1928      1.00000
      3      -6.8167      1.00000
      4      -4.9366      1.00000
      5      -2.4696      1.00000
      6       0.2363      1.00000
      7       3.4236      0.01779
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3081     -0.00000
     11       7.9238     -0.00000
     12       8.9739      0.00000
     13       9.1717      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2702      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1276      1.00000
      2      -8.1928      1.00000
      3      -6.8167      1.00000
      4      -4.9366      1.00000
      5      -2.4696      1.00000
      6       0.2363      1.00000
      7       3.4236      0.01779
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3081     -0.00000
     11       7.9238     -0.00000
     12       8.9739      0.00000
     13       9.1717      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2674      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1276      1.00000
      2      -8.1928      1.00000
      3      -6.8167      1.00000
      4      -4.9366      1.00000
      5      -2.4696      1.00000
      6       0.2363      1.00000
      7       3.4236      0.01779
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3081     -0.00000
     11       7.9238     -0.00000
     12       8.9739      0.00000
     13       9.1717      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2670      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1276      1.00000
      2      -8.1928      1.00000
      3      -6.8167      1.00000
      4      -4.9366      1.00000
      5      -2.4696      1.00000
      6       0.2363      1.00000
      7       3.4236      0.01779
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3081     -0.00000
     11       7.9238     -0.00000
     12       8.9739      0.00000
     13       9.1717      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2668      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1276      1.00000
      2      -8.1928      1.00000
      3      -6.8167      1.00000
      4      -4.9366      1.00000
      5      -2.4696      1.00000
      6       0.2363      1.00000
      7       3.4236      0.01779
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3081     -0.00000
     11       7.9238     -0.00000
     12       8.9739      0.00000
     13       9.1717      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2669      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6380      1.00000
      2      -6.6990      1.00000
      3      -5.3158      1.00000
      4      -3.4344      1.00000
      5      -0.9737      1.00000
      6       1.6262      1.00000
      7       3.2083      0.74631
      8       4.2297     -0.00000
      9       5.1246     -0.00000
     10       5.6157     -0.00000
     11       7.1764     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0365      0.00000
     16       9.6374      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6380      1.00000
      2      -6.6990      1.00000
      3      -5.3158      1.00000
      4      -3.4344      1.00000
      5      -0.9737      1.00000
      6       1.6262      1.00000
      7       3.2083      0.74631
      8       4.2297     -0.00000
      9       5.1246     -0.00000
     10       5.6157     -0.00000
     11       7.1764     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0365      0.00000
     16       9.6378      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6380      1.00000
      2      -6.6990      1.00000
      3      -5.3158      1.00000
      4      -3.4344      1.00000
      5      -0.9737      1.00000
      6       1.6262      1.00000
      7       3.2083      0.74631
      8       4.2297     -0.00000
      9       5.1246     -0.00000
     10       5.6157     -0.00000
     11       7.1764     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0365      0.00000
     16       9.6374      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6380      1.00000
      2      -6.6990      1.00000
      3      -5.3158      1.00000
      4      -3.4344      1.00000
      5      -0.9737      1.00000
      6       1.6262      1.00000
      7       3.2083      0.74631
      8       4.2297     -0.00000
      9       5.1246     -0.00000
     10       5.6157     -0.00000
     11       7.1764     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0365      0.00000
     16       9.6374      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6380      1.00000
      2      -6.6990      1.00000
      3      -5.3158      1.00000
      4      -3.4344      1.00000
      5      -0.9737      1.00000
      6       1.6262      1.00000
      7       3.2083      0.74631
      8       4.2297     -0.00000
      9       5.1246     -0.00000
     10       5.6157     -0.00000
     11       7.1764     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0365      0.00000
     16       9.6374      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6380      1.00000
      2      -6.6990      1.00000
      3      -5.3158      1.00000
      4      -3.4344      1.00000
      5      -0.9737      1.00000
      6       1.6262      1.00000
      7       3.2083      0.74631
      8       4.2297     -0.00000
      9       5.1246     -0.00000
     10       5.6157     -0.00000
     11       7.1764     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0365      0.00000
     16       9.6375      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6463      1.00000
      2      -4.7025      1.00000
      3      -3.3173      1.00000
      4      -1.4727      1.00000
      5      -0.2233      1.00000
      6       0.4745      1.00000
      7       1.3360      1.00000
      8       2.4215      1.00000
      9       3.7924     -0.00068
     10       4.1123     -0.00000
     11       6.2512     -0.00000
     12       6.7070     -0.00000
     13       7.7283     -0.00000
     14       8.4588     -0.00000
     15       8.9336      0.00000
     16       9.4068      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6463      1.00000
      2      -4.7025      1.00000
      3      -3.3173      1.00000
      4      -1.4727      1.00000
      5      -0.2233      1.00000
      6       0.4745      1.00000
      7       1.3360      1.00000
      8       2.4215      1.00000
      9       3.7924     -0.00068
     10       4.1123     -0.00000
     11       6.2512     -0.00000
     12       6.7070     -0.00000
     13       7.7283     -0.00000
     14       8.4589     -0.00000
     15       8.9339      0.00000
     16       9.6363      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6463      1.00000
      2      -4.7025      1.00000
      3      -3.3173      1.00000
      4      -1.4727      1.00000
      5      -0.2233      1.00000
      6       0.4745      1.00000
      7       1.3360      1.00000
      8       2.4215      1.00000
      9       3.7924     -0.00068
     10       4.1123     -0.00000
     11       6.2512     -0.00000
     12       6.7070     -0.00000
     13       7.7283     -0.00000
     14       8.4588     -0.00000
     15       8.9336      0.00000
     16       9.4002      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6463      1.00000
      2      -4.7025      1.00000
      3      -3.3173      1.00000
      4      -1.4727      1.00000
      5      -0.2233      1.00000
      6       0.4745      1.00000
      7       1.3360      1.00000
      8       2.4215      1.00000
      9       3.7924     -0.00068
     10       4.1123     -0.00000
     11       6.2512     -0.00000
     12       6.7070     -0.00000
     13       7.7283     -0.00000
     14       8.4589     -0.00000
     15       8.9336      0.00000
     16       9.3992      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6463      1.00000
      2      -4.7025      1.00000
      3      -3.3173      1.00000
      4      -1.4727      1.00000
      5      -0.2233      1.00000
      6       0.4745      1.00000
      7       1.3360      1.00000
      8       2.4215      1.00000
      9       3.7924     -0.00068
     10       4.1123     -0.00000
     11       6.2512     -0.00000
     12       6.7070     -0.00000
     13       7.7283     -0.00000
     14       8.4589     -0.00000
     15       8.9336      0.00000
     16       9.4083      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6463      1.00000
      2      -4.7025      1.00000
      3      -3.3173      1.00000
      4      -1.4727      1.00000
      5      -0.2233      1.00000
      6       0.4745      1.00000
      7       1.3360      1.00000
      8       2.4215      1.00000
      9       3.7924     -0.00068
     10       4.1123     -0.00000
     11       6.2512     -0.00000
     12       6.7070     -0.00000
     13       7.7283     -0.00000
     14       8.4588     -0.00000
     15       8.9336      0.00000
     16       9.6159      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1678      1.00000
      2      -3.1388      1.00000
      3      -2.2240      1.00000
      4      -2.2115      1.00000
      5      -1.0758      1.00000
      6      -0.6803      1.00000
      7       0.8421      1.00000
      8       1.6006      1.00000
      9       3.5848     -0.02413
     10       3.7329     -0.00253
     11       5.8348     -0.00000
     12       6.2188     -0.00000
     13       7.3996     -0.00000
     14       8.1807     -0.00000
     15       8.9995      0.00000
     16       9.2884      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1678      1.00000
      2      -3.1388      1.00000
      3      -2.2240      1.00000
      4      -2.2115      1.00000
      5      -1.0758      1.00000
      6      -0.6803      1.00000
      7       0.8421      1.00000
      8       1.6006      1.00000
      9       3.5848     -0.02413
     10       3.7329     -0.00253
     11       5.8348     -0.00000
     12       6.2188     -0.00000
     13       7.3996     -0.00000
     14       8.1807     -0.00000
     15       8.9995      0.00000
     16       9.2883      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1678      1.00000
      2      -3.1388      1.00000
      3      -2.2240      1.00000
      4      -2.2115      1.00000
      5      -1.0758      1.00000
      6      -0.6803      1.00000
      7       0.8421      1.00000
      8       1.6006      1.00000
      9       3.5848     -0.02413
     10       3.7328     -0.00253
     11       5.8348     -0.00000
     12       6.2188     -0.00000
     13       7.3996     -0.00000
     14       8.1807     -0.00000
     15       8.9995      0.00000
     16       9.2880      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8863      1.00000
      2      -6.9483      1.00000
      3      -5.5661      1.00000
      4      -3.6843      1.00000
      5      -1.2171      1.00000
      6       1.4359      1.00000
      7       4.3263     -0.00000
      8       5.4886     -0.00000
      9       5.8770     -0.00000
     10       6.5020     -0.00000
     11       6.7982     -0.00000
     12       7.3093     -0.00000
     13       7.7820     -0.00000
     14       7.8897     -0.00000
     15       8.0286     -0.00000
     16       9.5798      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8863      1.00000
      2      -6.9483      1.00000
      3      -5.5661      1.00000
      4      -3.6843      1.00000
      5      -1.2171      1.00000
      6       1.4359      1.00000
      7       4.3263     -0.00000
      8       5.4886     -0.00000
      9       5.8770     -0.00000
     10       6.5020     -0.00000
     11       6.7982     -0.00000
     12       7.3093     -0.00000
     13       7.7820     -0.00000
     14       7.8897     -0.00000
     15       8.0286     -0.00000
     16       9.5710      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8863      1.00000
      2      -6.9483      1.00000
      3      -5.5661      1.00000
      4      -3.6843      1.00000
      5      -1.2171      1.00000
      6       1.4359      1.00000
      7       4.3263     -0.00000
      8       5.4886     -0.00000
      9       5.8770     -0.00000
     10       6.5020     -0.00000
     11       6.7982     -0.00000
     12       7.3093     -0.00000
     13       7.7820     -0.00000
     14       7.8897     -0.00000
     15       8.0286     -0.00000
     16       9.4320      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1439      1.00000
      2      -5.2021      1.00000
      3      -3.8150      1.00000
      4      -1.9476      1.00000
      5       0.4324      1.00000
      6       1.9470      1.00000
      7       2.7866      1.00168
      8       3.5258     -0.03502
      9       4.4461     -0.00000
     10       4.6352     -0.00000
     11       5.5033     -0.00000
     12       6.0795     -0.00000
     13       6.6402     -0.00000
     14       7.1711     -0.00000
     15       8.4607     -0.00000
     16       8.8285      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1439      1.00000
      2      -5.2021      1.00000
      3      -3.8150      1.00000
      4      -1.9476      1.00000
      5       0.4324      1.00000
      6       1.9470      1.00000
      7       2.7866      1.00168
      8       3.5258     -0.03502
      9       4.4461     -0.00000
     10       4.6352     -0.00000
     11       5.5033     -0.00000
     12       6.0795     -0.00000
     13       6.6402     -0.00000
     14       7.1711     -0.00000
     15       8.4727     -0.00000
     16       8.8579      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1439      1.00000
      2      -5.2021      1.00000
      3      -3.8150      1.00000
      4      -1.9476      1.00000
      5       0.4324      1.00000
      6       1.9470      1.00000
      7       2.7866      1.00168
      8       3.5258     -0.03502
      9       4.4461     -0.00000
     10       4.6352     -0.00000
     11       5.5033     -0.00000
     12       6.0795     -0.00000
     13       6.6402     -0.00000
     14       7.1711     -0.00000
     15       8.4660     -0.00000
     16       8.8455      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1439      1.00000
      2      -5.2021      1.00000
      3      -3.8150      1.00000
      4      -1.9476      1.00000
      5       0.4324      1.00000
      6       1.9470      1.00000
      7       2.7866      1.00168
      8       3.5258     -0.03502
      9       4.4461     -0.00000
     10       4.6352     -0.00000
     11       5.5033     -0.00000
     12       6.0795     -0.00000
     13       6.6402     -0.00000
     14       7.1711     -0.00000
     15       8.4606     -0.00000
     16       8.8272      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1439      1.00000
      2      -5.2021      1.00000
      3      -3.8150      1.00000
      4      -1.9476      1.00000
      5       0.4324      1.00000
      6       1.9470      1.00000
      7       2.7866      1.00168
      8       3.5258     -0.03502
      9       4.4461     -0.00000
     10       4.6352     -0.00000
     11       5.5033     -0.00000
     12       6.0795     -0.00000
     13       6.6402     -0.00000
     14       7.1711     -0.00000
     15       8.4626     -0.00000
     16       8.9232      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1439      1.00000
      2      -5.2021      1.00000
      3      -3.8150      1.00000
      4      -1.9476      1.00000
      5       0.4324      1.00000
      6       1.9470      1.00000
      7       2.7866      1.00168
      8       3.5258     -0.03502
      9       4.4461     -0.00000
     10       4.6352     -0.00000
     11       5.5033     -0.00000
     12       6.0795     -0.00000
     13       6.6402     -0.00000
     14       7.1711     -0.00000
     15       8.4613     -0.00000
     16       8.8290      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8972      1.00000
      2      -2.9573      1.00000
      3      -1.5910      1.00000
      4      -1.1649      1.00000
      5      -0.3300      1.00000
      6       0.2008      1.00000
      7       1.3168      1.00000
      8       2.8107      1.00276
      9       3.1882      0.81439
     10       4.1150     -0.00000
     11       4.8272     -0.00000
     12       5.6174     -0.00000
     13       5.8908     -0.00000
     14       6.7871     -0.00000
     15       7.9203     -0.00000
     16       8.2911     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8972      1.00000
      2      -2.9573      1.00000
      3      -1.5910      1.00000
      4      -1.1649      1.00000
      5      -0.3300      1.00000
      6       0.2008      1.00000
      7       1.3168      1.00000
      8       2.8107      1.00276
      9       3.1882      0.81439
     10       4.1150     -0.00000
     11       4.8271     -0.00000
     12       5.6174     -0.00000
     13       5.8908     -0.00000
     14       6.7871     -0.00000
     15       7.9203     -0.00000
     16       8.3299     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8972      1.00000
      2      -2.9573      1.00000
      3      -1.5910      1.00000
      4      -1.1649      1.00000
      5      -0.3300      1.00000
      6       0.2008      1.00000
      7       1.3168      1.00000
      8       2.8107      1.00276
      9       3.1882      0.81439
     10       4.1150     -0.00000
     11       4.8272     -0.00000
     12       5.6174     -0.00000
     13       5.8908     -0.00000
     14       6.7871     -0.00000
     15       7.9203     -0.00000
     16       8.2997     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8972      1.00000
      2      -2.9573      1.00000
      3      -1.5910      1.00000
      4      -1.1649      1.00000
      5      -0.3300      1.00000
      6       0.2008      1.00000
      7       1.3168      1.00000
      8       2.8107      1.00276
      9       3.1882      0.81439
     10       4.1150     -0.00000
     11       4.8272     -0.00000
     12       5.6174     -0.00000
     13       5.8908     -0.00000
     14       6.7871     -0.00000
     15       7.9204     -0.00000
     16       8.3837     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8972      1.00000
      2      -2.9573      1.00000
      3      -1.5910      1.00000
      4      -1.1649      1.00000
      5      -0.3300      1.00000
      6       0.2008      1.00000
      7       1.3168      1.00000
      8       2.8107      1.00276
      9       3.1882      0.81439
     10       4.1150     -0.00000
     11       4.8271     -0.00000
     12       5.6174     -0.00000
     13       5.8908     -0.00000
     14       6.7871     -0.00000
     15       7.9203     -0.00000
     16       8.3327     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8972      1.00000
      2      -2.9573      1.00000
      3      -1.5910      1.00000
      4      -1.1649      1.00000
      5      -0.3300      1.00000
      6       0.2008      1.00000
      7       1.3168      1.00000
      8       2.8107      1.00276
      9       3.1882      0.81439
     10       4.1150     -0.00000
     11       4.8272     -0.00000
     12       5.6174     -0.00000
     13       5.8908     -0.00000
     14       6.7871     -0.00000
     15       7.9220     -0.00000
     16       8.3353     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1452      1.00000
      2      -3.2053      1.00000
      3      -1.8272      1.00000
      4      -0.0413      1.00000
      5       1.2472      1.00000
      6       1.2587      1.00000
      7       1.7584      1.00000
      8       2.1842      1.00000
      9       2.9226      1.01705
     10       3.4444     -0.00736
     11       4.2071     -0.00000
     12       5.3051     -0.00000
     13       5.3722     -0.00000
     14       6.0361     -0.00000
     15       7.8590     -0.00000
     16       7.9159     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1452      1.00000
      2      -3.2053      1.00000
      3      -1.8272      1.00000
      4      -0.0413      1.00000
      5       1.2472      1.00000
      6       1.2587      1.00000
      7       1.7584      1.00000
      8       2.1842      1.00000
      9       2.9226      1.01705
     10       3.4444     -0.00736
     11       4.2071     -0.00000
     12       5.3051     -0.00000
     13       5.3722     -0.00000
     14       6.0361     -0.00000
     15       7.8541     -0.00000
     16       7.9144     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1452      1.00000
      2      -3.2053      1.00000
      3      -1.8272      1.00000
      4      -0.0413      1.00000
      5       1.2472      1.00000
      6       1.2587      1.00000
      7       1.7584      1.00000
      8       2.1842      1.00000
      9       2.9226      1.01705
     10       3.4444     -0.00736
     11       4.2071     -0.00000
     12       5.3051     -0.00000
     13       5.3722     -0.00000
     14       6.0361     -0.00000
     15       7.8587     -0.00000
     16       7.9142     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6674      1.00000
      2      -1.6360      1.00000
      3      -0.7506      1.00000
      4      -0.7224      1.00000
      5       0.3741      1.00000
      6       0.7456      1.00000
      7       1.0473      1.00000
      8       1.7855      1.00000
      9       2.3357      1.00000
     10       2.6003      1.00001
     11       3.9185     -0.00002
     12       5.2050     -0.00000
     13       5.4248     -0.00000
     14       5.6169     -0.00000
     15       7.3052     -0.00000
     16       7.6546     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6674      1.00000
      2      -1.6360      1.00000
      3      -0.7506      1.00000
      4      -0.7224      1.00000
      5       0.3741      1.00000
      6       0.7456      1.00000
      7       1.0473      1.00000
      8       1.7855      1.00000
      9       2.3357      1.00000
     10       2.6003      1.00001
     11       3.9185     -0.00002
     12       5.2050     -0.00000
     13       5.4248     -0.00000
     14       5.6169     -0.00000
     15       7.3052     -0.00000
     16       7.6313     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6674      1.00000
      2      -1.6360      1.00000
      3      -0.7506      1.00000
      4      -0.7224      1.00000
      5       0.3741      1.00000
      6       0.7456      1.00000
      7       1.0473      1.00000
      8       1.7855      1.00000
      9       2.3357      1.00000
     10       2.6003      1.00001
     11       3.9185     -0.00002
     12       5.2050     -0.00000
     13       5.4248     -0.00000
     14       5.6169     -0.00000
     15       7.3052     -0.00000
     16       7.6350     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.063  13.763  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.763  23.488  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.758   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 pseudopotential strength for first ion, spin component:           2
  8.063  13.763   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.763  23.488   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000   0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.758   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
116.313 -62.123   0.000  -0.066  -0.000  -0.000  -0.025   0.000
-62.123  33.181  -0.000   0.026   0.000   0.000   0.015  -0.000
  0.000  -0.000   2.118  -0.000  -0.000  -0.328   0.000   0.000
 -0.066   0.026  -0.000   1.654   0.000   0.000  -0.254  -0.000
 -0.000   0.000  -0.000   0.000   2.118   0.000  -0.000  -0.328
 -0.000   0.000  -0.328   0.000   0.000   0.051  -0.000  -0.000
 -0.025   0.015   0.000  -0.254  -0.000  -0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.328  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -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      0.0009: real time      0.0009
    FORHF :  cpu time    196.5096: real time    197.2375
    FORNL :  cpu time      0.0784: real time      0.0786
    FORCOR:  cpu time      1.1805: real time      1.1832
    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
 -----------------------------------------------------------------------------------------------
   -.272E-05 0.195E-05 0.183E+03   0.505E-13 0.258E-13 -.182E+03   0.333E-05 -.301E-05 -.124E+01
   -.544E-06 -.201E-05 0.914E+02   -.451E-14 0.402E-14 -.915E+02   -.599E-06 0.280E-05 0.354E+00
   -.493E-05 -.364E-05 0.198E+00   -.148E-12 -.910E-13 -.101E+00   0.797E-05 0.527E-05 -.175E+00
   0.617E-06 -.272E-05 -.929E+02   0.146E-12 0.919E-13 0.929E+02   -.147E-05 0.421E-05 0.527E-01
   -.482E-05 0.155E-05 -.182E+03   -.391E-13 -.273E-13 0.181E+03   0.541E-05 -.291E-05 0.976E+00
 -----------------------------------------------------------------------------------------------
   -.130E-04 -.514E-05 0.557E-01   0.439E-14 0.346E-14 0.568E-13   0.146E-04 0.636E-05 -.329E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000001     -0.096529
      0.00000      0.00000      2.33311        -0.000002      0.000000      0.191330
      1.42873      0.82488      4.66621         0.000002      0.000001     -0.077793
      2.85746      1.64976      6.96752        -0.000001      0.000001      0.000133
      0.00000      0.00000      9.34949         0.000000     -0.000001     -0.017141
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000001      0.022144


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88666640 eV

  energy  without entropy=      -13.88591099  energy(sigma->0) =      -13.88641460
 
 d Force = 0.1314264E-06[ 0.154E-06, 0.109E-06]  d Energy =-0.4908580E-06 0.622E-06
 d Force =-0.6730200E-04[-0.673E-04,-0.673E-04]  d Ewald  =-0.6730200E-04-0.227E-12


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


    POTLOK:  cpu time      1.1932: real time      1.1960


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




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


    WAVPRE:  cpu time      0.0034: real time      0.0549
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0513: real time      0.0515
    POTLOK:  cpu time      1.1910: real time      1.1938
    EDDIAG:  cpu time    256.5237: real time    257.5136
    CHARGE:  cpu time      0.1117: real time      0.1121
 writing wavefunctions
     LOOP+:  cpu time   3282.7748: real time   3295.8751


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


    POTLOK:  cpu time      0.4174: real time      0.4189
    SETDIJ:  cpu time      0.7696: real time      0.7710
    TRIAL :  cpu time    255.9107: real time    256.9045
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1098: real time      0.1102
    --------------------------------------------
      LOOP:  cpu time    257.2118: real time    258.2903

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1377267E-02  (-0.6179098E-02)
 number of electron      15.0000000 magnetization       0.0000000
 augmentation part       -0.0011405 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45375039
  -Hartree energ DENC   =      -705.08313440
  -exchange      EXHF   =        33.32132044
  -V(xc)+E(xc)   XCENC  =       -83.53633454
  PAW double counting   =    101718.70746011  -101617.75389892
  entropy T*S    EENTRO =        -0.00077450
  eigenvalues    EBANDS =       -34.57509968
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88528886 eV

  energy without entropy =      -13.88451437  energy(sigma->0) =      -13.88503070
  exchange ACFDT corr.  =        -0.00324871  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4221: real time      0.4235
    SETDIJ:  cpu time      0.7719: real time      0.7732
    TRIAL :  cpu time    256.0506: real time    257.0332
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1097: real time      0.1101
    --------------------------------------------
      LOOP:  cpu time    257.3570: real time    258.3427

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7627652E-03  (-0.5599747E-02)
 number of electron      15.0000000 magnetization       0.0000000
 augmentation part       -0.0011411 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45375039
  -Hartree energ DENC   =      -705.03458914
  -exchange      EXHF   =        33.32106591
  -V(xc)+E(xc)   XCENC  =       -83.53639173
  PAW double counting   =    101716.96968946  -101616.01613451
  entropy T*S    EENTRO =        -0.00074821
  eigenvalues    EBANDS =       -34.62252622
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88452610 eV

  energy without entropy =      -13.88377789  energy(sigma->0) =      -13.88427669
  exchange ACFDT corr.  =        -0.00331787  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4209: real time      0.4223
    SETDIJ:  cpu time      0.7699: real time      0.7713
    TRIAL :  cpu time    255.6429: real time    256.6347
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1105: real time      0.1109
    --------------------------------------------
      LOOP:  cpu time    256.9469: real time    257.9418

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1937090E-02  (-0.1675679E-04)
 number of electron      15.0000000 magnetization       0.0000001
 augmentation part       -0.0011412 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45375039
  -Hartree energ DENC   =      -705.06699753
  -exchange      EXHF   =        33.32124501
  -V(xc)+E(xc)   XCENC  =       -83.53635000
  PAW double counting   =    101718.04353235  -101617.08996364
  entropy T*S    EENTRO =        -0.00074794
  eigenvalues    EBANDS =       -34.59231581
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88646319 eV

  energy without entropy =      -13.88571525  energy(sigma->0) =      -13.88621388
  exchange ACFDT corr.  =        -0.00325367  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4211: real time      0.4225
    SETDIJ:  cpu time      0.7700: real time      0.7713
    TRIAL :  cpu time    255.6775: real time    256.6601
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1096: real time      0.1099
    --------------------------------------------
      LOOP:  cpu time    256.9807: real time    257.9664

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1609820E-04  (-0.8505276E-03)
 number of electron      15.0000000 magnetization       0.0000001
 augmentation part       -0.0011410 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45375039
  -Hartree energ DENC   =      -705.06853775
  -exchange      EXHF   =        33.32124950
  -V(xc)+E(xc)   XCENC  =       -83.53634774
  PAW double counting   =    101717.95455308  -101617.00098643
  entropy T*S    EENTRO =        -0.00076202
  eigenvalues    EBANDS =       -34.59079665
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88647929 eV

  energy without entropy =      -13.88571727  energy(sigma->0) =      -13.88622528
  exchange ACFDT corr.  =        -0.00325411  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4210: real time      0.4224
    SETDIJ:  cpu time      0.7659: real time      0.7674
    TRIAL :  cpu time    255.8161: real time    256.8084
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1105: real time      0.1109
    --------------------------------------------
      LOOP:  cpu time    257.1162: real time    258.1118

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1121320E-03  (-0.7864555E-03)
 number of electron      15.0000000 magnetization       0.0000002
 augmentation part       -0.0011412 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45375039
  -Hartree energ DENC   =      -705.05110005
  -exchange      EXHF   =        33.32115119
  -V(xc)+E(xc)   XCENC  =       -83.53637050
  PAW double counting   =    101717.34418005  -101616.39061151
  entropy T*S    EENTRO =        -0.00075192
  eigenvalues    EBANDS =       -34.60798895
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88636715 eV

  energy without entropy =      -13.88561524  energy(sigma->0) =      -13.88611652
  exchange ACFDT corr.  =        -0.00326107  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4225: real time      0.4239
    SETDIJ:  cpu time      0.7660: real time      0.7675
    TRIAL :  cpu time    255.4903: real time    256.4726
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1098: real time      0.1102
    --------------------------------------------
      LOOP:  cpu time    256.7913: real time    257.7769

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2713338E-03  (-0.2786942E-05)
 number of electron      15.0000000 magnetization       0.0000002
 augmentation part       -0.0011412 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45375039
  -Hartree energ DENC   =      -705.06341960
  -exchange      EXHF   =        33.32121759
  -V(xc)+E(xc)   XCENC  =       -83.53635538
  PAW double counting   =    101717.71761153  -101616.76404930
  entropy T*S    EENTRO =        -0.00075229
  eigenvalues    EBANDS =       -34.59602604
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88663849 eV

  energy without entropy =      -13.88588620  energy(sigma->0) =      -13.88638773
  exchange ACFDT corr.  =        -0.00325607  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4216: real time      0.4230
    SETDIJ:  cpu time      0.7682: real time      0.7695
    TRIAL :  cpu time    255.5942: real time    256.5804
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1094: real time      0.1098
    --------------------------------------------
      LOOP:  cpu time    256.8961: real time    257.8854

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2699739E-05  (-0.1190670E-03)
 number of electron      15.0000000 magnetization       0.0000002
 augmentation part       -0.0011411 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45375039
  -Hartree energ DENC   =      -705.06253250
  -exchange      EXHF   =        33.32121310
  -V(xc)+E(xc)   XCENC  =       -83.53635702
  PAW double counting   =    101717.67903601  -101616.72547365
  entropy T*S    EENTRO =        -0.00075775
  eigenvalues    EBANDS =       -34.59690948
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88664119 eV

  energy without entropy =      -13.88588344  energy(sigma->0) =      -13.88638861
  exchange ACFDT corr.  =        -0.00325623  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4217: real time      0.4232
    SETDIJ:  cpu time      0.7693: real time      0.7706
    TRIAL :  cpu time    256.1823: real time    257.1713
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1108: real time      0.1111
    --------------------------------------------
      LOOP:  cpu time    257.4866: real time    258.4788

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1585161E-04  (-0.1105701E-03)
 number of electron      15.0000000 magnetization       0.0000002
 augmentation part       -0.0011412 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45375039
  -Hartree energ DENC   =      -705.05566800
  -exchange      EXHF   =        33.32117501
  -V(xc)+E(xc)   XCENC  =       -83.53636661
  PAW double counting   =    101717.45407706  -101616.50051144
  entropy T*S    EENTRO =        -0.00075384
  eigenvalues    EBANDS =       -34.60370824
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88662534 eV

  energy without entropy =      -13.88587150  energy(sigma->0) =      -13.88637406
  exchange ACFDT corr.  =        -0.00325891  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4219: real time      0.4233
    SETDIJ:  cpu time      0.7692: real time      0.7706
    TRIAL :  cpu time    255.7897: real time    256.7794
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1096: real time      0.1100
    --------------------------------------------
      LOOP:  cpu time    257.0930: real time    258.0859

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3812520E-04  (-0.4410306E-06)
 number of electron      15.0000000 magnetization       0.0000002
 augmentation part       -0.0011411 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45375039
  -Hartree energ DENC   =      -705.06117502
  -exchange      EXHF   =        33.32120485
  -V(xc)+E(xc)   XCENC  =       -83.53635926
  PAW double counting   =    101717.58186760  -101616.62829896
  entropy T*S    EENTRO =        -0.00075398
  eigenvalues    EBANDS =       -34.59828347
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88666346 eV

  energy without entropy =      -13.88590948  energy(sigma->0) =      -13.88641214
  exchange ACFDT corr.  =        -0.00325698  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4210: real time      0.4224
    SETDIJ:  cpu time      0.7700: real time      0.7713
    TRIAL :  cpu time    255.8529: real time    256.8397
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1111: real time      0.1115
    --------------------------------------------
      LOOP:  cpu time    257.1576: real time    258.1474

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4237040E-06  (-0.1669820E-04)
 number of electron      15.0000000 magnetization       0.0000002
 augmentation part       -0.0011411 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45375039
  -Hartree energ DENC   =      -705.06122315
  -exchange      EXHF   =        33.32120607
  -V(xc)+E(xc)   XCENC  =       -83.53635896
  PAW double counting   =    101717.60953578  -101616.65596671
  entropy T*S    EENTRO =        -0.00075613
  eigenvalues    EBANDS =       -34.59823756
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88666389 eV

  energy without entropy =      -13.88590775  energy(sigma->0) =      -13.88641184
  exchange ACFDT corr.  =        -0.00325704  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4214: real time      0.4228
    SETDIJ:  cpu time      0.7696: real time      0.7709
    TRIAL :  cpu time    255.5690: real time    256.5486
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1106: real time      0.1110
    --------------------------------------------
      LOOP:  cpu time    256.8732: real time    257.8560

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2233830E-05  (-0.1554164E-04)
 number of electron      15.0000000 magnetization       0.0000002
 augmentation part       -0.0011410 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45375039
  -Hartree energ DENC   =      -705.05843886
  -exchange      EXHF   =        33.32119216
  -V(xc)+E(xc)   XCENC  =       -83.53636257
  PAW double counting   =    101717.59252272  -101616.63894202
  entropy T*S    EENTRO =        -0.00075475
  eigenvalues    EBANDS =       -34.60101159
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88666165 eV

  energy without entropy =      -13.88590690  energy(sigma->0) =      -13.88641007
  exchange ACFDT corr.  =        -0.00325809  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4215: real time      0.4229
    SETDIJ:  cpu time      0.7712: real time      0.7726
    TRIAL :  cpu time    255.9656: real time    256.9467
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    255.7085: real time    256.6932
    CHARGE:  cpu time      0.1093: real time      0.1097
    --------------------------------------------
      LOOP:  cpu time    512.9789: real time    514.9479

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5358475E-05  (-0.6689215E-07)
 number of electron      15.0000000 magnetization       0.0000002
 augmentation part       -0.0011409 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45375039
  -Hartree energ DENC   =      -705.06033972
  -exchange      EXHF   =        33.32120414
  -V(xc)+E(xc)   XCENC  =       -83.53635973
  PAW double counting   =    101717.77186027  -101616.81828800
  entropy T*S    EENTRO =        -0.00075482
  eigenvalues    EBANDS =       -34.59912330
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88666701 eV

  energy without entropy =      -13.88591219  energy(sigma->0) =      -13.88641540
  exchange ACFDT corr.  =        -0.00325741  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0866


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7865       2 -69.6986       3 -69.7647       4 -69.7098       5 -69.8312
 
 
 
 E-fermi :   3.2694     XC(G=0):  -5.1132     alpha+bet : -8.9779

 Fermi energy:         3.2694287082

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8625      1.00000
      2      -9.9321      1.00000
      3      -8.5648      1.00000
      4      -6.6949      1.00000
      5      -4.2557      1.00000
      6      -1.5051      1.00000
      7       1.7448      1.00000
      8       4.6669     -0.00000
      9       5.3560     -0.00000
     10       7.9085     -0.00000
     11       8.0012     -0.00000
     12      11.8868      0.00000
     13      12.2013      0.00000
     14      16.0792      0.00000
     15      16.1049      0.00000
     16      16.1136      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6148      1.00000
      2      -9.6838      1.00000
      3      -8.3152      1.00000
      4      -6.4435      1.00000
      5      -3.9990      1.00000
      6      -1.2542      1.00000
      7       1.9992      1.00000
      8       4.8849     -0.00000
      9       5.5636     -0.00000
     10       8.1081     -0.00000
     11       8.1969     -0.00000
     12      12.0258      0.00000
     13      12.3031      0.00000
     14      12.8441      0.00000
     15      13.6106      0.00000
     16      14.1997      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6148      1.00000
      2      -9.6838      1.00000
      3      -8.3152      1.00000
      4      -6.4435      1.00000
      5      -3.9990      1.00000
      6      -1.2542      1.00000
      7       1.9992      1.00000
      8       4.8849     -0.00000
      9       5.5636     -0.00000
     10       8.1081     -0.00000
     11       8.1969     -0.00000
     12      12.0258      0.00000
     13      12.3031      0.00000
     14      12.8441      0.00000
     15      13.6106      0.00000
     16      14.2079      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6148      1.00000
      2      -9.6838      1.00000
      3      -8.3152      1.00000
      4      -6.4435      1.00000
      5      -3.9990      1.00000
      6      -1.2542      1.00000
      7       1.9992      1.00000
      8       4.8849     -0.00000
      9       5.5636     -0.00000
     10       8.1081     -0.00000
     11       8.1969     -0.00000
     12      12.0258      0.00000
     13      12.3031      0.00000
     14      12.8441      0.00000
     15      13.6106      0.00000
     16      14.3744      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8714      1.00000
      2      -8.9386      1.00000
      3      -7.5661      1.00000
      4      -5.6897      1.00000
      5      -3.2317      1.00000
      6      -0.5050      1.00000
      7       2.7355      1.00053
      8       5.5099     -0.00000
      9       6.1777     -0.00000
     10       8.3972     -0.00000
     11       8.7438      0.00000
     12       9.2869      0.00000
     13       9.7410      0.00000
     14      10.8150      0.00000
     15      12.2886      0.00000
     16      12.6298      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8714      1.00000
      2      -8.9386      1.00000
      3      -7.5661      1.00000
      4      -5.6897      1.00000
      5      -3.2317      1.00000
      6      -0.5050      1.00000
      7       2.7355      1.00053
      8       5.5099     -0.00000
      9       6.1777     -0.00000
     10       8.3972     -0.00000
     11       8.7438      0.00000
     12       9.2869      0.00000
     13       9.7410      0.00000
     14      10.8150      0.00000
     15      12.3369      0.00000
     16      12.6318      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8714      1.00000
      2      -8.9386      1.00000
      3      -7.5661      1.00000
      4      -5.6897      1.00000
      5      -3.2317      1.00000
      6      -0.5050      1.00000
      7       2.7355      1.00053
      8       5.5099     -0.00000
      9       6.1777     -0.00000
     10       8.3972     -0.00000
     11       8.7438      0.00000
     12       9.2869      0.00000
     13       9.7410      0.00000
     14      10.8150      0.00000
     15      12.2884      0.00000
     16      12.6294      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6315      1.00000
      2      -7.6953      1.00000
      3      -6.3164      1.00000
      4      -4.4348      1.00000
      5      -1.9654      1.00000
      6       0.7181      1.00000
      7       3.7485     -0.00182
      8       5.0379     -0.00000
      9       5.9735     -0.00000
     10       6.7149     -0.00000
     11       7.1840     -0.00000
     12       7.3335     -0.00000
     13       8.8196      0.00000
     14       9.7179      0.00000
     15       9.9618      0.00000
     16      10.9726      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6315      1.00000
      2      -7.6953      1.00000
      3      -6.3164      1.00000
      4      -4.4348      1.00000
      5      -1.9654      1.00000
      6       0.7181      1.00000
      7       3.7485     -0.00182
      8       5.0379     -0.00000
      9       5.9735     -0.00000
     10       6.7149     -0.00000
     11       7.1840     -0.00000
     12       7.3335     -0.00000
     13       8.8196      0.00000
     14       9.7179      0.00000
     15       9.9618      0.00000
     16      10.8687      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6315      1.00000
      2      -7.6953      1.00000
      3      -6.3164      1.00000
      4      -4.4348      1.00000
      5      -1.9654      1.00000
      6       0.7181      1.00000
      7       3.7485     -0.00182
      8       5.0379     -0.00000
      9       5.9735     -0.00000
     10       6.7149     -0.00000
     11       7.1840     -0.00000
     12       7.3335     -0.00000
     13       8.8196      0.00000
     14       9.7179      0.00000
     15       9.9618      0.00000
     16      10.8687      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8923      1.00000
      2      -5.9508      1.00000
      3      -4.5651      1.00000
      4      -2.6889      1.00000
      5      -0.2821      1.00000
      6       1.2206      1.00000
      7       2.1081      1.00000
      8       2.8694      1.00797
      9       3.7832     -0.00084
     10       5.4808     -0.00000
     11       5.7054     -0.00000
     12       7.7211     -0.00000
     13       8.1956     -0.00000
     14       8.6818     -0.00000
     15       9.9681      0.00000
     16      10.9285      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8923      1.00000
      2      -5.9508      1.00000
      3      -4.5651      1.00000
      4      -2.6889      1.00000
      5      -0.2821      1.00000
      6       1.2206      1.00000
      7       2.1081      1.00000
      8       2.8694      1.00797
      9       3.7832     -0.00084
     10       5.4808     -0.00000
     11       5.7054     -0.00000
     12       7.7211     -0.00000
     13       8.1956     -0.00000
     14       8.6818     -0.00000
     15       9.9680      0.00000
     16      10.9317      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8923      1.00000
      2      -5.9508      1.00000
      3      -4.5651      1.00000
      4      -2.6889      1.00000
      5      -0.2821      1.00000
      6       1.2206      1.00000
      7       2.1081      1.00000
      8       2.8694      1.00797
      9       3.7832     -0.00084
     10       5.4808     -0.00000
     11       5.7054     -0.00000
     12       7.7211     -0.00000
     13       8.1956     -0.00000
     14       8.6818     -0.00000
     15       9.9680      0.00000
     16      10.8931      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6496      1.00000
      2      -3.7051      1.00000
      3      -2.3331      1.00000
      4      -1.9163      1.00000
      5      -1.0626      1.00000
      6      -0.5163      1.00000
      7       0.5905      1.00000
      8       2.1861      1.00000
      9       2.5967      1.00001
     10       4.6598     -0.00000
     11       4.8753     -0.00000
     12       7.1639     -0.00000
     13       7.6291     -0.00000
     14       9.7775      0.00000
     15       9.9896      0.00000
     16      10.4989      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6496      1.00000
      2      -3.7051      1.00000
      3      -2.3331      1.00000
      4      -1.9163      1.00000
      5      -1.0626      1.00000
      6      -0.5163      1.00000
      7       0.5905      1.00000
      8       2.1861      1.00000
      9       2.5967      1.00001
     10       4.6598     -0.00000
     11       4.8753     -0.00000
     12       7.1639     -0.00000
     13       7.6291     -0.00000
     14       9.7774      0.00000
     15       9.9897      0.00000
     16      10.5067      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6496      1.00000
      2      -3.7051      1.00000
      3      -2.3331      1.00000
      4      -1.9163      1.00000
      5      -1.0626      1.00000
      6      -0.5163      1.00000
      7       0.5905      1.00000
      8       2.1861      1.00000
      9       2.5967      1.00001
     10       4.6598     -0.00000
     11       4.8753     -0.00000
     12       7.1639     -0.00000
     13       7.6291     -0.00000
     14       9.7774      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     -10.1192      1.00000
      2      -9.1870      1.00000
      3      -7.8158      1.00000
      4      -5.9409      1.00000
      5      -3.4870      1.00000
      6      -0.7539      1.00000
      7       2.4954      1.00000
      8       5.3102     -0.00000
      9       5.9757     -0.00000
     10       8.4882     -0.00000
     11       8.5515     -0.00000
     12      11.0064      0.00000
     13      11.0417      0.00000
     14      11.5436      0.00000
     15      11.6939      0.00000
     16      12.5932      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1192      1.00000
      2      -9.1870      1.00000
      3      -7.8158      1.00000
      4      -5.9409      1.00000
      5      -3.4870      1.00000
      6      -0.7539      1.00000
      7       2.4954      1.00000
      8       5.3102     -0.00000
      9       5.9757     -0.00000
     10       8.4882     -0.00000
     11       8.5515     -0.00000
     12      11.0064      0.00000
     13      11.0417      0.00000
     14      11.5436      0.00000
     15      11.6940      0.00000
     16      12.5572      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1192      1.00000
      2      -9.1870      1.00000
      3      -7.8158      1.00000
      4      -5.9409      1.00000
      5      -3.4870      1.00000
      6      -0.7539      1.00000
      7       2.4954      1.00000
      8       5.3102     -0.00000
      9       5.9757     -0.00000
     10       8.4882     -0.00000
     11       8.5515     -0.00000
     12      11.0064      0.00000
     13      11.0417      0.00000
     14      11.5436      0.00000
     15      11.6945      0.00000
     16      12.5769      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1276      1.00000
      2      -8.1929      1.00000
      3      -6.8165      1.00000
      4      -4.9366      1.00000
      5      -2.4696      1.00000
      6       0.2363      1.00000
      7       3.4236      0.01779
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3081     -0.00000
     11       7.9237     -0.00000
     12       8.9739      0.00000
     13       9.1718      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2667      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1276      1.00000
      2      -8.1929      1.00000
      3      -6.8165      1.00000
      4      -4.9366      1.00000
      5      -2.4696      1.00000
      6       0.2363      1.00000
      7       3.4236      0.01779
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3081     -0.00000
     11       7.9237     -0.00000
     12       8.9739      0.00000
     13       9.1718      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2668      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1276      1.00000
      2      -8.1929      1.00000
      3      -6.8165      1.00000
      4      -4.9366      1.00000
      5      -2.4696      1.00000
      6       0.2363      1.00000
      7       3.4236      0.01779
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3081     -0.00000
     11       7.9237     -0.00000
     12       8.9739      0.00000
     13       9.1718      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2669      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1276      1.00000
      2      -8.1929      1.00000
      3      -6.8165      1.00000
      4      -4.9366      1.00000
      5      -2.4696      1.00000
      6       0.2363      1.00000
      7       3.4236      0.01779
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3081     -0.00000
     11       7.9237     -0.00000
     12       8.9739      0.00000
     13       9.1718      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2667      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1276      1.00000
      2      -8.1929      1.00000
      3      -6.8165      1.00000
      4      -4.9366      1.00000
      5      -2.4696      1.00000
      6       0.2363      1.00000
      7       3.4236      0.01779
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3081     -0.00000
     11       7.9237     -0.00000
     12       8.9739      0.00000
     13       9.1718      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2671      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1276      1.00000
      2      -8.1929      1.00000
      3      -6.8165      1.00000
      4      -4.9366      1.00000
      5      -2.4696      1.00000
      6       0.2363      1.00000
      7       3.4236      0.01779
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3081     -0.00000
     11       7.9237     -0.00000
     12       8.9739      0.00000
     13       9.1718      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2667      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6381      1.00000
      2      -6.6991      1.00000
      3      -5.3157      1.00000
      4      -3.4344      1.00000
      5      -0.9738      1.00000
      6       1.6262      1.00000
      7       3.2082      0.74634
      8       4.2296     -0.00000
      9       5.1246     -0.00000
     10       5.6158     -0.00000
     11       7.1764     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0364      0.00000
     16       9.6373      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6381      1.00000
      2      -6.6991      1.00000
      3      -5.3157      1.00000
      4      -3.4344      1.00000
      5      -0.9738      1.00000
      6       1.6262      1.00000
      7       3.2082      0.74634
      8       4.2296     -0.00000
      9       5.1246     -0.00000
     10       5.6158     -0.00000
     11       7.1764     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0364      0.00000
     16       9.6373      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6381      1.00000
      2      -6.6991      1.00000
      3      -5.3157      1.00000
      4      -3.4344      1.00000
      5      -0.9738      1.00000
      6       1.6262      1.00000
      7       3.2082      0.74634
      8       4.2296     -0.00000
      9       5.1246     -0.00000
     10       5.6158     -0.00000
     11       7.1764     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0364      0.00000
     16       9.6373      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6381      1.00000
      2      -6.6991      1.00000
      3      -5.3157      1.00000
      4      -3.4344      1.00000
      5      -0.9738      1.00000
      6       1.6262      1.00000
      7       3.2082      0.74634
      8       4.2296     -0.00000
      9       5.1246     -0.00000
     10       5.6158     -0.00000
     11       7.1764     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0364      0.00000
     16       9.6373      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6381      1.00000
      2      -6.6991      1.00000
      3      -5.3157      1.00000
      4      -3.4344      1.00000
      5      -0.9738      1.00000
      6       1.6262      1.00000
      7       3.2082      0.74634
      8       4.2296     -0.00000
      9       5.1246     -0.00000
     10       5.6158     -0.00000
     11       7.1764     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0364      0.00000
     16       9.6373      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6381      1.00000
      2      -6.6991      1.00000
      3      -5.3157      1.00000
      4      -3.4344      1.00000
      5      -0.9738      1.00000
      6       1.6262      1.00000
      7       3.2082      0.74634
      8       4.2296     -0.00000
      9       5.1246     -0.00000
     10       5.6158     -0.00000
     11       7.1764     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0364      0.00000
     16       9.6373      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6464      1.00000
      2      -4.7026      1.00000
      3      -3.3172      1.00000
      4      -1.4727      1.00000
      5      -0.2233      1.00000
      6       0.4744      1.00000
      7       1.3360      1.00000
      8       2.4216      1.00000
      9       3.7924     -0.00068
     10       4.1122     -0.00000
     11       6.2512     -0.00000
     12       6.7070     -0.00000
     13       7.7282     -0.00000
     14       8.4589     -0.00000
     15       8.9336      0.00000
     16       9.6033      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6464      1.00000
      2      -4.7026      1.00000
      3      -3.3172      1.00000
      4      -1.4727      1.00000
      5      -0.2233      1.00000
      6       0.4744      1.00000
      7       1.3360      1.00000
      8       2.4216      1.00000
      9       3.7924     -0.00068
     10       4.1122     -0.00000
     11       6.2512     -0.00000
     12       6.7070     -0.00000
     13       7.7282     -0.00000
     14       8.4588     -0.00000
     15       8.9394      0.00000
     16       9.6868      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6464      1.00000
      2      -4.7026      1.00000
      3      -3.3172      1.00000
      4      -1.4727      1.00000
      5      -0.2233      1.00000
      6       0.4744      1.00000
      7       1.3360      1.00000
      8       2.4216      1.00000
      9       3.7924     -0.00068
     10       4.1122     -0.00000
     11       6.2512     -0.00000
     12       6.7070     -0.00000
     13       7.7282     -0.00000
     14       8.4588     -0.00000
     15       8.9335      0.00000
     16       9.4001      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6464      1.00000
      2      -4.7026      1.00000
      3      -3.3172      1.00000
      4      -1.4727      1.00000
      5      -0.2233      1.00000
      6       0.4744      1.00000
      7       1.3360      1.00000
      8       2.4216      1.00000
      9       3.7924     -0.00068
     10       4.1122     -0.00000
     11       6.2512     -0.00000
     12       6.7070     -0.00000
     13       7.7282     -0.00000
     14       8.4588     -0.00000
     15       8.9335      0.00000
     16       9.4275      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6464      1.00000
      2      -4.7026      1.00000
      3      -3.3172      1.00000
      4      -1.4727      1.00000
      5      -0.2233      1.00000
      6       0.4744      1.00000
      7       1.3360      1.00000
      8       2.4216      1.00000
      9       3.7924     -0.00068
     10       4.1122     -0.00000
     11       6.2512     -0.00000
     12       6.7070     -0.00000
     13       7.7282     -0.00000
     14       8.4588     -0.00000
     15       8.9335      0.00000
     16       9.4009      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6464      1.00000
      2      -4.7026      1.00000
      3      -3.3172      1.00000
      4      -1.4727      1.00000
      5      -0.2233      1.00000
      6       0.4744      1.00000
      7       1.3360      1.00000
      8       2.4216      1.00000
      9       3.7924     -0.00068
     10       4.1122     -0.00000
     11       6.2512     -0.00000
     12       6.7070     -0.00000
     13       7.7282     -0.00000
     14       8.4588     -0.00000
     15       8.9335      0.00000
     16       9.3993      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1679      1.00000
      2      -3.1388      1.00000
      3      -2.2241      1.00000
      4      -2.2116      1.00000
      5      -1.0757      1.00000
      6      -0.6802      1.00000
      7       0.8421      1.00000
      8       1.6006      1.00000
      9       3.5848     -0.02413
     10       3.7328     -0.00253
     11       5.8348     -0.00000
     12       6.2188     -0.00000
     13       7.3996     -0.00000
     14       8.1807     -0.00000
     15       8.9994      0.00000
     16       9.2912      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1679      1.00000
      2      -3.1388      1.00000
      3      -2.2241      1.00000
      4      -2.2116      1.00000
      5      -1.0757      1.00000
      6      -0.6802      1.00000
      7       0.8421      1.00000
      8       1.6006      1.00000
      9       3.5848     -0.02413
     10       3.7328     -0.00253
     11       5.8348     -0.00000
     12       6.2188     -0.00000
     13       7.3996     -0.00000
     14       8.1807     -0.00000
     15       8.9994      0.00000
     16       9.2882      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1679      1.00000
      2      -3.1388      1.00000
      3      -2.2241      1.00000
      4      -2.2116      1.00000
      5      -1.0757      1.00000
      6      -0.6802      1.00000
      7       0.8421      1.00000
      8       1.6006      1.00000
      9       3.5848     -0.02413
     10       3.7328     -0.00253
     11       5.8348     -0.00000
     12       6.2188     -0.00000
     13       7.3996     -0.00000
     14       8.1807     -0.00000
     15       8.9994      0.00000
     16       9.2891      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8864      1.00000
      2      -6.9484      1.00000
      3      -5.5660      1.00000
      4      -3.6843      1.00000
      5      -1.2171      1.00000
      6       1.4359      1.00000
      7       4.3263     -0.00000
      8       5.4885     -0.00000
      9       5.8770     -0.00000
     10       6.5018     -0.00000
     11       6.7981     -0.00000
     12       7.3094     -0.00000
     13       7.7822     -0.00000
     14       7.8897     -0.00000
     15       8.0286     -0.00000
     16       9.4264      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8864      1.00000
      2      -6.9484      1.00000
      3      -5.5660      1.00000
      4      -3.6843      1.00000
      5      -1.2171      1.00000
      6       1.4359      1.00000
      7       4.3263     -0.00000
      8       5.4885     -0.00000
      9       5.8770     -0.00000
     10       6.5018     -0.00000
     11       6.7981     -0.00000
     12       7.3094     -0.00000
     13       7.7822     -0.00000
     14       7.8897     -0.00000
     15       8.0286     -0.00000
     16       9.4435      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8864      1.00000
      2      -6.9484      1.00000
      3      -5.5660      1.00000
      4      -3.6843      1.00000
      5      -1.2171      1.00000
      6       1.4359      1.00000
      7       4.3263     -0.00000
      8       5.4885     -0.00000
      9       5.8770     -0.00000
     10       6.5018     -0.00000
     11       6.7981     -0.00000
     12       7.3094     -0.00000
     13       7.7822     -0.00000
     14       7.8897     -0.00000
     15       8.0286     -0.00000
     16       9.4269      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1440      1.00000
      2      -5.2022      1.00000
      3      -3.8149      1.00000
      4      -1.9476      1.00000
      5       0.4323      1.00000
      6       1.9469      1.00000
      7       2.7866      1.00168
      8       3.5257     -0.03502
      9       4.4463     -0.00000
     10       4.6351     -0.00000
     11       5.5032     -0.00000
     12       6.0795     -0.00000
     13       6.6402     -0.00000
     14       7.1711     -0.00000
     15       8.4621     -0.00000
     16       8.8333      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1440      1.00000
      2      -5.2022      1.00000
      3      -3.8149      1.00000
      4      -1.9476      1.00000
      5       0.4323      1.00000
      6       1.9469      1.00000
      7       2.7866      1.00168
      8       3.5257     -0.03502
      9       4.4463     -0.00000
     10       4.6351     -0.00000
     11       5.5032     -0.00000
     12       6.0795     -0.00000
     13       6.6402     -0.00000
     14       7.1711     -0.00000
     15       8.4613     -0.00000
     16       8.8305      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1440      1.00000
      2      -5.2022      1.00000
      3      -3.8149      1.00000
      4      -1.9476      1.00000
      5       0.4323      1.00000
      6       1.9469      1.00000
      7       2.7866      1.00168
      8       3.5257     -0.03502
      9       4.4463     -0.00000
     10       4.6351     -0.00000
     11       5.5032     -0.00000
     12       6.0795     -0.00000
     13       6.6402     -0.00000
     14       7.1711     -0.00000
     15       8.4604     -0.00000
     16       8.8257      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1440      1.00000
      2      -5.2022      1.00000
      3      -3.8149      1.00000
      4      -1.9476      1.00000
      5       0.4323      1.00000
      6       1.9469      1.00000
      7       2.7866      1.00168
      8       3.5257     -0.03502
      9       4.4463     -0.00000
     10       4.6351     -0.00000
     11       5.5032     -0.00000
     12       6.0795     -0.00000
     13       6.6402     -0.00000
     14       7.1711     -0.00000
     15       8.4600     -0.00000
     16       8.8277      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1440      1.00000
      2      -5.2022      1.00000
      3      -3.8149      1.00000
      4      -1.9476      1.00000
      5       0.4323      1.00000
      6       1.9469      1.00000
      7       2.7866      1.00168
      8       3.5257     -0.03502
      9       4.4463     -0.00000
     10       4.6351     -0.00000
     11       5.5032     -0.00000
     12       6.0795     -0.00000
     13       6.6402     -0.00000
     14       7.1711     -0.00000
     15       8.4606     -0.00000
     16       8.8334      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1440      1.00000
      2      -5.2022      1.00000
      3      -3.8149      1.00000
      4      -1.9476      1.00000
      5       0.4323      1.00000
      6       1.9469      1.00000
      7       2.7866      1.00168
      8       3.5257     -0.03502
      9       4.4463     -0.00000
     10       4.6351     -0.00000
     11       5.5032     -0.00000
     12       6.0795     -0.00000
     13       6.6402     -0.00000
     14       7.1711     -0.00000
     15       8.4973     -0.00000
     16       8.9010      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8972      1.00000
      2      -2.9575      1.00000
      3      -1.5908      1.00000
      4      -1.1650      1.00000
      5      -0.3301      1.00000
      6       0.2008      1.00000
      7       1.3169      1.00000
      8       2.8106      1.00276
      9       3.1882      0.81438
     10       4.1149     -0.00000
     11       4.8271     -0.00000
     12       5.6174     -0.00000
     13       5.8908     -0.00000
     14       6.7872     -0.00000
     15       7.9205     -0.00000
     16       8.2979     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8972      1.00000
      2      -2.9575      1.00000
      3      -1.5908      1.00000
      4      -1.1650      1.00000
      5      -0.3301      1.00000
      6       0.2008      1.00000
      7       1.3169      1.00000
      8       2.8106      1.00276
      9       3.1882      0.81439
     10       4.1149     -0.00000
     11       4.8271     -0.00000
     12       5.6174     -0.00000
     13       5.8908     -0.00000
     14       6.7872     -0.00000
     15       7.9203     -0.00000
     16       8.3286     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8972      1.00000
      2      -2.9575      1.00000
      3      -1.5908      1.00000
      4      -1.1650      1.00000
      5      -0.3301      1.00000
      6       0.2008      1.00000
      7       1.3169      1.00000
      8       2.8106      1.00276
      9       3.1882      0.81438
     10       4.1149     -0.00000
     11       4.8271     -0.00000
     12       5.6174     -0.00000
     13       5.8908     -0.00000
     14       6.7872     -0.00000
     15       7.9203     -0.00000
     16       8.3545     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8972      1.00000
      2      -2.9575      1.00000
      3      -1.5908      1.00000
      4      -1.1650      1.00000
      5      -0.3301      1.00000
      6       0.2008      1.00000
      7       1.3169      1.00000
      8       2.8106      1.00276
      9       3.1882      0.81438
     10       4.1149     -0.00000
     11       4.8271     -0.00000
     12       5.6174     -0.00000
     13       5.8908     -0.00000
     14       6.7872     -0.00000
     15       7.9204     -0.00000
     16       8.3127     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8972      1.00000
      2      -2.9575      1.00000
      3      -1.5908      1.00000
      4      -1.1650      1.00000
      5      -0.3301      1.00000
      6       0.2008      1.00000
      7       1.3169      1.00000
      8       2.8106      1.00276
      9       3.1882      0.81438
     10       4.1149     -0.00000
     11       4.8271     -0.00000
     12       5.6174     -0.00000
     13       5.8908     -0.00000
     14       6.7872     -0.00000
     15       7.9203     -0.00000
     16       8.2879     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8972      1.00000
      2      -2.9575      1.00000
      3      -1.5908      1.00000
      4      -1.1650      1.00000
      5      -0.3301      1.00000
      6       0.2008      1.00000
      7       1.3169      1.00000
      8       2.8106      1.00276
      9       3.1882      0.81439
     10       4.1149     -0.00000
     11       4.8271     -0.00000
     12       5.6174     -0.00000
     13       5.8908     -0.00000
     14       6.7872     -0.00000
     15       7.9204     -0.00000
     16       8.3762     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1452      1.00000
      2      -3.2055      1.00000
      3      -1.8270      1.00000
      4      -0.0413      1.00000
      5       1.2472      1.00000
      6       1.2586      1.00000
      7       1.7584      1.00000
      8       2.1841      1.00000
      9       2.9226      1.01704
     10       3.4446     -0.00740
     11       4.2072     -0.00000
     12       5.3050     -0.00000
     13       5.3722     -0.00000
     14       6.0361     -0.00000
     15       7.8576     -0.00000
     16       7.9189     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1452      1.00000
      2      -3.2055      1.00000
      3      -1.8270      1.00000
      4      -0.0413      1.00000
      5       1.2472      1.00000
      6       1.2586      1.00000
      7       1.7584      1.00000
      8       2.1841      1.00000
      9       2.9226      1.01704
     10       3.4446     -0.00740
     11       4.2072     -0.00000
     12       5.3050     -0.00000
     13       5.3722     -0.00000
     14       6.0361     -0.00000
     15       7.8561     -0.00000
     16       7.9139     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1452      1.00000
      2      -3.2055      1.00000
      3      -1.8270      1.00000
      4      -0.0413      1.00000
      5       1.2472      1.00000
      6       1.2586      1.00000
      7       1.7584      1.00000
      8       2.1841      1.00000
      9       2.9226      1.01704
     10       3.4446     -0.00740
     11       4.2072     -0.00000
     12       5.3050     -0.00000
     13       5.3722     -0.00000
     14       6.0361     -0.00000
     15       7.8586     -0.00000
     16       7.9139     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6676      1.00000
      2      -1.6360      1.00000
      3      -0.7507      1.00000
      4      -0.7225      1.00000
      5       0.3743      1.00000
      6       0.7457      1.00000
      7       1.0473      1.00000
      8       1.7854      1.00000
      9       2.3357      1.00000
     10       2.6003      1.00001
     11       3.9186     -0.00002
     12       5.2050     -0.00000
     13       5.4249     -0.00000
     14       5.6168     -0.00000
     15       7.3051     -0.00000
     16       7.6301     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6676      1.00000
      2      -1.6360      1.00000
      3      -0.7507      1.00000
      4      -0.7225      1.00000
      5       0.3743      1.00000
      6       0.7457      1.00000
      7       1.0473      1.00000
      8       1.7854      1.00000
      9       2.3357      1.00000
     10       2.6003      1.00001
     11       3.9186     -0.00002
     12       5.2050     -0.00000
     13       5.4249     -0.00000
     14       5.6168     -0.00000
     15       7.3052     -0.00000
     16       7.6575     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6676      1.00000
      2      -1.6360      1.00000
      3      -0.7507      1.00000
      4      -0.7225      1.00000
      5       0.3743      1.00000
      6       0.7457      1.00000
      7       1.0473      1.00000
      8       1.7854      1.00000
      9       2.3357      1.00000
     10       2.6003      1.00001
     11       3.9186     -0.00002
     12       5.2050     -0.00000
     13       5.4249     -0.00000
     14       5.6168     -0.00000
     15       7.3051     -0.00000
     16       7.6394     -0.00000
 Fermi energy:         3.2694287082

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8625      1.00000
      2      -9.9321      1.00000
      3      -8.5648      1.00000
      4      -6.6949      1.00000
      5      -4.2557      1.00000
      6      -1.5051      1.00000
      7       1.7448      1.00000
      8       4.6669     -0.00000
      9       5.3560     -0.00000
     10       7.9085     -0.00000
     11       8.0012     -0.00000
     12      11.8868      0.00000
     13      12.2013      0.00000
     14      16.0821      0.00000
     15      16.0863      0.00000
     16      16.2042      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6148      1.00000
      2      -9.6838      1.00000
      3      -8.3152      1.00000
      4      -6.4435      1.00000
      5      -3.9990      1.00000
      6      -1.2542      1.00000
      7       1.9992      1.00000
      8       4.8849     -0.00000
      9       5.5636     -0.00000
     10       8.1081     -0.00000
     11       8.1969     -0.00000
     12      12.0258      0.00000
     13      12.3031      0.00000
     14      12.8441      0.00000
     15      13.6106      0.00000
     16      14.2334      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6148      1.00000
      2      -9.6838      1.00000
      3      -8.3152      1.00000
      4      -6.4435      1.00000
      5      -3.9990      1.00000
      6      -1.2542      1.00000
      7       1.9992      1.00000
      8       4.8849     -0.00000
      9       5.5636     -0.00000
     10       8.1081     -0.00000
     11       8.1969     -0.00000
     12      12.0258      0.00000
     13      12.3031      0.00000
     14      12.8441      0.00000
     15      13.6106      0.00000
     16      14.2042      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6148      1.00000
      2      -9.6838      1.00000
      3      -8.3152      1.00000
      4      -6.4435      1.00000
      5      -3.9990      1.00000
      6      -1.2542      1.00000
      7       1.9992      1.00000
      8       4.8849     -0.00000
      9       5.5636     -0.00000
     10       8.1081     -0.00000
     11       8.1969     -0.00000
     12      12.0258      0.00000
     13      12.3031      0.00000
     14      12.8441      0.00000
     15      13.6106      0.00000
     16      14.2117      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8714      1.00000
      2      -8.9386      1.00000
      3      -7.5661      1.00000
      4      -5.6897      1.00000
      5      -3.2317      1.00000
      6      -0.5050      1.00000
      7       2.7355      1.00053
      8       5.5099     -0.00000
      9       6.1777     -0.00000
     10       8.3972     -0.00000
     11       8.7438      0.00000
     12       9.2869      0.00000
     13       9.7410      0.00000
     14      10.8150      0.00000
     15      12.2888      0.00000
     16      12.6383      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8714      1.00000
      2      -8.9386      1.00000
      3      -7.5661      1.00000
      4      -5.6897      1.00000
      5      -3.2317      1.00000
      6      -0.5050      1.00000
      7       2.7355      1.00053
      8       5.5099     -0.00000
      9       6.1777     -0.00000
     10       8.3972     -0.00000
     11       8.7438      0.00000
     12       9.2869      0.00000
     13       9.7410      0.00000
     14      10.8150      0.00000
     15      12.2880      0.00000
     16      12.6296      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8714      1.00000
      2      -8.9386      1.00000
      3      -7.5661      1.00000
      4      -5.6897      1.00000
      5      -3.2317      1.00000
      6      -0.5050      1.00000
      7       2.7355      1.00053
      8       5.5099     -0.00000
      9       6.1777     -0.00000
     10       8.3972     -0.00000
     11       8.7438      0.00000
     12       9.2869      0.00000
     13       9.7410      0.00000
     14      10.8150      0.00000
     15      12.2882      0.00000
     16      12.6295      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6315      1.00000
      2      -7.6953      1.00000
      3      -6.3164      1.00000
      4      -4.4348      1.00000
      5      -1.9654      1.00000
      6       0.7181      1.00000
      7       3.7485     -0.00182
      8       5.0379     -0.00000
      9       5.9735     -0.00000
     10       6.7149     -0.00000
     11       7.1840     -0.00000
     12       7.3335     -0.00000
     13       8.8196      0.00000
     14       9.7179      0.00000
     15       9.9618      0.00000
     16      10.8687      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6315      1.00000
      2      -7.6953      1.00000
      3      -6.3164      1.00000
      4      -4.4348      1.00000
      5      -1.9654      1.00000
      6       0.7181      1.00000
      7       3.7485     -0.00182
      8       5.0379     -0.00000
      9       5.9735     -0.00000
     10       6.7149     -0.00000
     11       7.1840     -0.00000
     12       7.3335     -0.00000
     13       8.8196      0.00000
     14       9.7179      0.00000
     15       9.9618      0.00000
     16      10.8687      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6315      1.00000
      2      -7.6953      1.00000
      3      -6.3164      1.00000
      4      -4.4348      1.00000
      5      -1.9654      1.00000
      6       0.7181      1.00000
      7       3.7485     -0.00182
      8       5.0379     -0.00000
      9       5.9735     -0.00000
     10       6.7149     -0.00000
     11       7.1840     -0.00000
     12       7.3335     -0.00000
     13       8.8196      0.00000
     14       9.7179      0.00000
     15       9.9618      0.00000
     16      10.8687      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8923      1.00000
      2      -5.9508      1.00000
      3      -4.5651      1.00000
      4      -2.6889      1.00000
      5      -0.2821      1.00000
      6       1.2206      1.00000
      7       2.1081      1.00000
      8       2.8694      1.00797
      9       3.7832     -0.00084
     10       5.4808     -0.00000
     11       5.7054     -0.00000
     12       7.7211     -0.00000
     13       8.1956     -0.00000
     14       8.6818     -0.00000
     15       9.9680      0.00000
     16      10.8889      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8923      1.00000
      2      -5.9508      1.00000
      3      -4.5651      1.00000
      4      -2.6889      1.00000
      5      -0.2821      1.00000
      6       1.2206      1.00000
      7       2.1081      1.00000
      8       2.8694      1.00797
      9       3.7832     -0.00084
     10       5.4808     -0.00000
     11       5.7054     -0.00000
     12       7.7211     -0.00000
     13       8.1956     -0.00000
     14       8.6818     -0.00000
     15       9.9680      0.00000
     16      10.9089      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8923      1.00000
      2      -5.9508      1.00000
      3      -4.5651      1.00000
      4      -2.6889      1.00000
      5      -0.2821      1.00000
      6       1.2206      1.00000
      7       2.1081      1.00000
      8       2.8694      1.00797
      9       3.7832     -0.00084
     10       5.4808     -0.00000
     11       5.7054     -0.00000
     12       7.7211     -0.00000
     13       8.1956     -0.00000
     14       8.6818     -0.00000
     15       9.9680      0.00000
     16      10.9419      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6496      1.00000
      2      -3.7051      1.00000
      3      -2.3331      1.00000
      4      -1.9163      1.00000
      5      -1.0626      1.00000
      6      -0.5163      1.00000
      7       0.5905      1.00000
      8       2.1861      1.00000
      9       2.5967      1.00001
     10       4.6598     -0.00000
     11       4.8753     -0.00000
     12       7.1639     -0.00000
     13       7.6291     -0.00000
     14       9.7774      0.00000
     15       9.9902      0.00000
     16      10.4991      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6496      1.00000
      2      -3.7051      1.00000
      3      -2.3331      1.00000
      4      -1.9163      1.00000
      5      -1.0626      1.00000
      6      -0.5163      1.00000
      7       0.5905      1.00000
      8       2.1861      1.00000
      9       2.5967      1.00001
     10       4.6598     -0.00000
     11       4.8753     -0.00000
     12       7.1639     -0.00000
     13       7.6291     -0.00000
     14       9.7777      0.00000
     15       9.9901      0.00000
     16      10.4462      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6496      1.00000
      2      -3.7051      1.00000
      3      -2.3331      1.00000
      4      -1.9163      1.00000
      5      -1.0626      1.00000
      6      -0.5163      1.00000
      7       0.5905      1.00000
      8       2.1861      1.00000
      9       2.5967      1.00001
     10       4.6598     -0.00000
     11       4.8753     -0.00000
     12       7.1639     -0.00000
     13       7.6291     -0.00000
     14       9.7774      0.00000
     15       9.9894      0.00000
     16      10.5019      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1192      1.00000
      2      -9.1870      1.00000
      3      -7.8158      1.00000
      4      -5.9409      1.00000
      5      -3.4870      1.00000
      6      -0.7539      1.00000
      7       2.4954      1.00000
      8       5.3102     -0.00000
      9       5.9757     -0.00000
     10       8.4882     -0.00000
     11       8.5515     -0.00000
     12      11.0064      0.00000
     13      11.0417      0.00000
     14      11.5436      0.00000
     15      11.6941      0.00000
     16      12.5618      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1192      1.00000
      2      -9.1870      1.00000
      3      -7.8158      1.00000
      4      -5.9409      1.00000
      5      -3.4870      1.00000
      6      -0.7539      1.00000
      7       2.4954      1.00000
      8       5.3102     -0.00000
      9       5.9757     -0.00000
     10       8.4882     -0.00000
     11       8.5515     -0.00000
     12      11.0064      0.00000
     13      11.0417      0.00000
     14      11.5436      0.00000
     15      11.6939      0.00000
     16      12.5710      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1192      1.00000
      2      -9.1870      1.00000
      3      -7.8158      1.00000
      4      -5.9409      1.00000
      5      -3.4870      1.00000
      6      -0.7539      1.00000
      7       2.4954      1.00000
      8       5.3102     -0.00000
      9       5.9757     -0.00000
     10       8.4882     -0.00000
     11       8.5515     -0.00000
     12      11.0064      0.00000
     13      11.0417      0.00000
     14      11.5436      0.00000
     15      11.6940      0.00000
     16      12.5447      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1276      1.00000
      2      -8.1929      1.00000
      3      -6.8165      1.00000
      4      -4.9366      1.00000
      5      -2.4696      1.00000
      6       0.2363      1.00000
      7       3.4236      0.01779
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3081     -0.00000
     11       7.9237     -0.00000
     12       8.9739      0.00000
     13       9.1718      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2681      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1276      1.00000
      2      -8.1929      1.00000
      3      -6.8165      1.00000
      4      -4.9366      1.00000
      5      -2.4696      1.00000
      6       0.2363      1.00000
      7       3.4236      0.01779
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3081     -0.00000
     11       7.9237     -0.00000
     12       8.9739      0.00000
     13       9.1718      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2685      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1276      1.00000
      2      -8.1929      1.00000
      3      -6.8165      1.00000
      4      -4.9366      1.00000
      5      -2.4696      1.00000
      6       0.2363      1.00000
      7       3.4236      0.01779
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3081     -0.00000
     11       7.9237     -0.00000
     12       8.9739      0.00000
     13       9.1718      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2670      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1276      1.00000
      2      -8.1929      1.00000
      3      -6.8165      1.00000
      4      -4.9366      1.00000
      5      -2.4696      1.00000
      6       0.2363      1.00000
      7       3.4236      0.01779
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3081     -0.00000
     11       7.9237     -0.00000
     12       8.9739      0.00000
     13       9.1718      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2668      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1276      1.00000
      2      -8.1929      1.00000
      3      -6.8165      1.00000
      4      -4.9366      1.00000
      5      -2.4696      1.00000
      6       0.2363      1.00000
      7       3.4236      0.01779
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3081     -0.00000
     11       7.9237     -0.00000
     12       8.9739      0.00000
     13       9.1718      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2667      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1276      1.00000
      2      -8.1929      1.00000
      3      -6.8165      1.00000
      4      -4.9366      1.00000
      5      -2.4696      1.00000
      6       0.2363      1.00000
      7       3.4236      0.01779
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3081     -0.00000
     11       7.9237     -0.00000
     12       8.9739      0.00000
     13       9.1718      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2667      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6381      1.00000
      2      -6.6991      1.00000
      3      -5.3157      1.00000
      4      -3.4344      1.00000
      5      -0.9738      1.00000
      6       1.6262      1.00000
      7       3.2082      0.74634
      8       4.2296     -0.00000
      9       5.1246     -0.00000
     10       5.6158     -0.00000
     11       7.1764     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0364      0.00000
     16       9.6373      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6381      1.00000
      2      -6.6991      1.00000
      3      -5.3157      1.00000
      4      -3.4344      1.00000
      5      -0.9738      1.00000
      6       1.6262      1.00000
      7       3.2082      0.74634
      8       4.2296     -0.00000
      9       5.1246     -0.00000
     10       5.6158     -0.00000
     11       7.1764     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0364      0.00000
     16       9.6375      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6381      1.00000
      2      -6.6991      1.00000
      3      -5.3157      1.00000
      4      -3.4344      1.00000
      5      -0.9738      1.00000
      6       1.6262      1.00000
      7       3.2082      0.74634
      8       4.2296     -0.00000
      9       5.1246     -0.00000
     10       5.6158     -0.00000
     11       7.1764     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0364      0.00000
     16       9.6373      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6381      1.00000
      2      -6.6991      1.00000
      3      -5.3157      1.00000
      4      -3.4344      1.00000
      5      -0.9738      1.00000
      6       1.6262      1.00000
      7       3.2082      0.74634
      8       4.2296     -0.00000
      9       5.1246     -0.00000
     10       5.6158     -0.00000
     11       7.1764     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0364      0.00000
     16       9.6373      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6381      1.00000
      2      -6.6991      1.00000
      3      -5.3157      1.00000
      4      -3.4344      1.00000
      5      -0.9738      1.00000
      6       1.6262      1.00000
      7       3.2082      0.74634
      8       4.2296     -0.00000
      9       5.1246     -0.00000
     10       5.6158     -0.00000
     11       7.1764     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0364      0.00000
     16       9.6373      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6381      1.00000
      2      -6.6991      1.00000
      3      -5.3157      1.00000
      4      -3.4344      1.00000
      5      -0.9738      1.00000
      6       1.6262      1.00000
      7       3.2082      0.74634
      8       4.2296     -0.00000
      9       5.1246     -0.00000
     10       5.6158     -0.00000
     11       7.1764     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0364      0.00000
     16       9.6374      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6464      1.00000
      2      -4.7026      1.00000
      3      -3.3172      1.00000
      4      -1.4727      1.00000
      5      -0.2233      1.00000
      6       0.4744      1.00000
      7       1.3360      1.00000
      8       2.4216      1.00000
      9       3.7924     -0.00068
     10       4.1122     -0.00000
     11       6.2512     -0.00000
     12       6.7070     -0.00000
     13       7.7282     -0.00000
     14       8.4588     -0.00000
     15       8.9335      0.00000
     16       9.4034      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6464      1.00000
      2      -4.7026      1.00000
      3      -3.3172      1.00000
      4      -1.4727      1.00000
      5      -0.2233      1.00000
      6       0.4744      1.00000
      7       1.3360      1.00000
      8       2.4216      1.00000
      9       3.7924     -0.00068
     10       4.1122     -0.00000
     11       6.2512     -0.00000
     12       6.7070     -0.00000
     13       7.7282     -0.00000
     14       8.4589     -0.00000
     15       8.9336      0.00000
     16       9.6217      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6464      1.00000
      2      -4.7026      1.00000
      3      -3.3172      1.00000
      4      -1.4727      1.00000
      5      -0.2233      1.00000
      6       0.4744      1.00000
      7       1.3360      1.00000
      8       2.4216      1.00000
      9       3.7924     -0.00068
     10       4.1122     -0.00000
     11       6.2512     -0.00000
     12       6.7070     -0.00000
     13       7.7282     -0.00000
     14       8.4588     -0.00000
     15       8.9335      0.00000
     16       9.3997      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6464      1.00000
      2      -4.7026      1.00000
      3      -3.3172      1.00000
      4      -1.4727      1.00000
      5      -0.2233      1.00000
      6       0.4744      1.00000
      7       1.3360      1.00000
      8       2.4216      1.00000
      9       3.7924     -0.00068
     10       4.1122     -0.00000
     11       6.2512     -0.00000
     12       6.7070     -0.00000
     13       7.7282     -0.00000
     14       8.4588     -0.00000
     15       8.9335      0.00000
     16       9.3992      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6464      1.00000
      2      -4.7026      1.00000
      3      -3.3172      1.00000
      4      -1.4727      1.00000
      5      -0.2233      1.00000
      6       0.4744      1.00000
      7       1.3360      1.00000
      8       2.4216      1.00000
      9       3.7924     -0.00068
     10       4.1122     -0.00000
     11       6.2512     -0.00000
     12       6.7070     -0.00000
     13       7.7282     -0.00000
     14       8.4588     -0.00000
     15       8.9335      0.00000
     16       9.4051      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6464      1.00000
      2      -4.7026      1.00000
      3      -3.3172      1.00000
      4      -1.4727      1.00000
      5      -0.2233      1.00000
      6       0.4744      1.00000
      7       1.3360      1.00000
      8       2.4216      1.00000
      9       3.7924     -0.00068
     10       4.1122     -0.00000
     11       6.2512     -0.00000
     12       6.7070     -0.00000
     13       7.7282     -0.00000
     14       8.4588     -0.00000
     15       8.9335      0.00000
     16       9.5979      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1679      1.00000
      2      -3.1388      1.00000
      3      -2.2241      1.00000
      4      -2.2116      1.00000
      5      -1.0757      1.00000
      6      -0.6802      1.00000
      7       0.8421      1.00000
      8       1.6006      1.00000
      9       3.5848     -0.02413
     10       3.7328     -0.00253
     11       5.8348     -0.00000
     12       6.2188     -0.00000
     13       7.3996     -0.00000
     14       8.1807     -0.00000
     15       8.9994      0.00000
     16       9.2884      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1679      1.00000
      2      -3.1388      1.00000
      3      -2.2241      1.00000
      4      -2.2116      1.00000
      5      -1.0757      1.00000
      6      -0.6802      1.00000
      7       0.8421      1.00000
      8       1.6006      1.00000
      9       3.5848     -0.02413
     10       3.7328     -0.00253
     11       5.8348     -0.00000
     12       6.2188     -0.00000
     13       7.3996     -0.00000
     14       8.1807     -0.00000
     15       8.9994      0.00000
     16       9.2883      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1679      1.00000
      2      -3.1388      1.00000
      3      -2.2241      1.00000
      4      -2.2116      1.00000
      5      -1.0757      1.00000
      6      -0.6802      1.00000
      7       0.8421      1.00000
      8       1.6006      1.00000
      9       3.5848     -0.02413
     10       3.7328     -0.00253
     11       5.8348     -0.00000
     12       6.2188     -0.00000
     13       7.3996     -0.00000
     14       8.1807     -0.00000
     15       8.9994      0.00000
     16       9.2881      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8864      1.00000
      2      -6.9484      1.00000
      3      -5.5660      1.00000
      4      -3.6843      1.00000
      5      -1.2171      1.00000
      6       1.4359      1.00000
      7       4.3263     -0.00000
      8       5.4885     -0.00000
      9       5.8770     -0.00000
     10       6.5018     -0.00000
     11       6.7981     -0.00000
     12       7.3094     -0.00000
     13       7.7822     -0.00000
     14       7.8897     -0.00000
     15       8.0286     -0.00000
     16       9.5471      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8864      1.00000
      2      -6.9484      1.00000
      3      -5.5660      1.00000
      4      -3.6843      1.00000
      5      -1.2171      1.00000
      6       1.4359      1.00000
      7       4.3263     -0.00000
      8       5.4885     -0.00000
      9       5.8770     -0.00000
     10       6.5018     -0.00000
     11       6.7981     -0.00000
     12       7.3094     -0.00000
     13       7.7822     -0.00000
     14       7.8897     -0.00000
     15       8.0286     -0.00000
     16       9.5395      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8864      1.00000
      2      -6.9484      1.00000
      3      -5.5660      1.00000
      4      -3.6843      1.00000
      5      -1.2171      1.00000
      6       1.4359      1.00000
      7       4.3263     -0.00000
      8       5.4885     -0.00000
      9       5.8770     -0.00000
     10       6.5018     -0.00000
     11       6.7981     -0.00000
     12       7.3094     -0.00000
     13       7.7822     -0.00000
     14       7.8897     -0.00000
     15       8.0286     -0.00000
     16       9.4290      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1440      1.00000
      2      -5.2022      1.00000
      3      -3.8149      1.00000
      4      -1.9476      1.00000
      5       0.4323      1.00000
      6       1.9469      1.00000
      7       2.7866      1.00168
      8       3.5257     -0.03502
      9       4.4463     -0.00000
     10       4.6351     -0.00000
     11       5.5032     -0.00000
     12       6.0795     -0.00000
     13       6.6402     -0.00000
     14       7.1711     -0.00000
     15       8.4604     -0.00000
     16       8.8276      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1440      1.00000
      2      -5.2022      1.00000
      3      -3.8149      1.00000
      4      -1.9476      1.00000
      5       0.4323      1.00000
      6       1.9469      1.00000
      7       2.7866      1.00168
      8       3.5257     -0.03502
      9       4.4463     -0.00000
     10       4.6351     -0.00000
     11       5.5032     -0.00000
     12       6.0795     -0.00000
     13       6.6402     -0.00000
     14       7.1711     -0.00000
     15       8.4672     -0.00000
     16       8.8465      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1440      1.00000
      2      -5.2022      1.00000
      3      -3.8149      1.00000
      4      -1.9476      1.00000
      5       0.4323      1.00000
      6       1.9469      1.00000
      7       2.7866      1.00168
      8       3.5257     -0.03502
      9       4.4463     -0.00000
     10       4.6351     -0.00000
     11       5.5032     -0.00000
     12       6.0795     -0.00000
     13       6.6402     -0.00000
     14       7.1711     -0.00000
     15       8.4640     -0.00000
     16       8.8404      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1440      1.00000
      2      -5.2022      1.00000
      3      -3.8149      1.00000
      4      -1.9476      1.00000
      5       0.4323      1.00000
      6       1.9469      1.00000
      7       2.7866      1.00168
      8       3.5257     -0.03502
      9       4.4463     -0.00000
     10       4.6351     -0.00000
     11       5.5032     -0.00000
     12       6.0795     -0.00000
     13       6.6402     -0.00000
     14       7.1711     -0.00000
     15       8.4603     -0.00000
     16       8.8266      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1440      1.00000
      2      -5.2022      1.00000
      3      -3.8149      1.00000
      4      -1.9476      1.00000
      5       0.4323      1.00000
      6       1.9469      1.00000
      7       2.7866      1.00168
      8       3.5257     -0.03502
      9       4.4463     -0.00000
     10       4.6351     -0.00000
     11       5.5032     -0.00000
     12       6.0795     -0.00000
     13       6.6402     -0.00000
     14       7.1711     -0.00000
     15       8.4616     -0.00000
     16       8.9040      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1440      1.00000
      2      -5.2022      1.00000
      3      -3.8149      1.00000
      4      -1.9476      1.00000
      5       0.4323      1.00000
      6       1.9469      1.00000
      7       2.7866      1.00168
      8       3.5257     -0.03502
      9       4.4463     -0.00000
     10       4.6351     -0.00000
     11       5.5032     -0.00000
     12       6.0795     -0.00000
     13       6.6402     -0.00000
     14       7.1711     -0.00000
     15       8.4606     -0.00000
     16       8.8270      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8972      1.00000
      2      -2.9575      1.00000
      3      -1.5908      1.00000
      4      -1.1650      1.00000
      5      -0.3301      1.00000
      6       0.2008      1.00000
      7       1.3169      1.00000
      8       2.8106      1.00276
      9       3.1882      0.81438
     10       4.1149     -0.00000
     11       4.8271     -0.00000
     12       5.6174     -0.00000
     13       5.8908     -0.00000
     14       6.7872     -0.00000
     15       7.9203     -0.00000
     16       8.2905     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8972      1.00000
      2      -2.9575      1.00000
      3      -1.5908      1.00000
      4      -1.1650      1.00000
      5      -0.3301      1.00000
      6       0.2008      1.00000
      7       1.3169      1.00000
      8       2.8106      1.00276
      9       3.1882      0.81438
     10       4.1149     -0.00000
     11       4.8271     -0.00000
     12       5.6174     -0.00000
     13       5.8908     -0.00000
     14       6.7872     -0.00000
     15       7.9203     -0.00000
     16       8.3231     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8972      1.00000
      2      -2.9575      1.00000
      3      -1.5908      1.00000
      4      -1.1650      1.00000
      5      -0.3301      1.00000
      6       0.2008      1.00000
      7       1.3169      1.00000
      8       2.8106      1.00276
      9       3.1882      0.81438
     10       4.1149     -0.00000
     11       4.8271     -0.00000
     12       5.6174     -0.00000
     13       5.8908     -0.00000
     14       6.7872     -0.00000
     15       7.9203     -0.00000
     16       8.2967     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8972      1.00000
      2      -2.9575      1.00000
      3      -1.5908      1.00000
      4      -1.1650      1.00000
      5      -0.3301      1.00000
      6       0.2008      1.00000
      7       1.3169      1.00000
      8       2.8106      1.00276
      9       3.1882      0.81438
     10       4.1149     -0.00000
     11       4.8271     -0.00000
     12       5.6174     -0.00000
     13       5.8908     -0.00000
     14       6.7872     -0.00000
     15       7.9203     -0.00000
     16       8.3775     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8972      1.00000
      2      -2.9575      1.00000
      3      -1.5908      1.00000
      4      -1.1650      1.00000
      5      -0.3301      1.00000
      6       0.2008      1.00000
      7       1.3169      1.00000
      8       2.8106      1.00276
      9       3.1882      0.81438
     10       4.1149     -0.00000
     11       4.8271     -0.00000
     12       5.6174     -0.00000
     13       5.8908     -0.00000
     14       6.7872     -0.00000
     15       7.9203     -0.00000
     16       8.3281     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8972      1.00000
      2      -2.9575      1.00000
      3      -1.5908      1.00000
      4      -1.1650      1.00000
      5      -0.3301      1.00000
      6       0.2008      1.00000
      7       1.3169      1.00000
      8       2.8106      1.00276
      9       3.1882      0.81438
     10       4.1149     -0.00000
     11       4.8271     -0.00000
     12       5.6174     -0.00000
     13       5.8908     -0.00000
     14       6.7872     -0.00000
     15       7.9214     -0.00000
     16       8.3278     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1452      1.00000
      2      -3.2055      1.00000
      3      -1.8270      1.00000
      4      -0.0413      1.00000
      5       1.2472      1.00000
      6       1.2586      1.00000
      7       1.7584      1.00000
      8       2.1841      1.00000
      9       2.9226      1.01704
     10       3.4446     -0.00740
     11       4.2072     -0.00000
     12       5.3050     -0.00000
     13       5.3722     -0.00000
     14       6.0361     -0.00000
     15       7.8575     -0.00000
     16       7.9149     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1452      1.00000
      2      -3.2055      1.00000
      3      -1.8270      1.00000
      4      -0.0413      1.00000
      5       1.2472      1.00000
      6       1.2586      1.00000
      7       1.7584      1.00000
      8       2.1841      1.00000
      9       2.9226      1.01704
     10       3.4446     -0.00739
     11       4.2072     -0.00000
     12       5.3050     -0.00000
     13       5.3722     -0.00000
     14       6.0361     -0.00000
     15       7.8541     -0.00000
     16       7.9142     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1452      1.00000
      2      -3.2055      1.00000
      3      -1.8270      1.00000
      4      -0.0413      1.00000
      5       1.2472      1.00000
      6       1.2586      1.00000
      7       1.7584      1.00000
      8       2.1841      1.00000
      9       2.9226      1.01704
     10       3.4446     -0.00740
     11       4.2072     -0.00000
     12       5.3050     -0.00000
     13       5.3722     -0.00000
     14       6.0361     -0.00000
     15       7.8573     -0.00000
     16       7.9140     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6676      1.00000
      2      -1.6360      1.00000
      3      -0.7507      1.00000
      4      -0.7225      1.00000
      5       0.3743      1.00000
      6       0.7457      1.00000
      7       1.0473      1.00000
      8       1.7854      1.00000
      9       2.3357      1.00000
     10       2.6003      1.00001
     11       3.9186     -0.00002
     12       5.2050     -0.00000
     13       5.4249     -0.00000
     14       5.6168     -0.00000
     15       7.3052     -0.00000
     16       7.6506     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6676      1.00000
      2      -1.6360      1.00000
      3      -0.7507      1.00000
      4      -0.7225      1.00000
      5       0.3743      1.00000
      6       0.7457      1.00000
      7       1.0473      1.00000
      8       1.7854      1.00000
      9       2.3357      1.00000
     10       2.6003      1.00001
     11       3.9186     -0.00002
     12       5.2050     -0.00000
     13       5.4249     -0.00000
     14       5.6168     -0.00000
     15       7.3052     -0.00000
     16       7.6308     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6676      1.00000
      2      -1.6360      1.00000
      3      -0.7507      1.00000
      4      -0.7225      1.00000
      5       0.3743      1.00000
      6       0.7457      1.00000
      7       1.0473      1.00000
      8       1.7854      1.00000
      9       2.3357      1.00000
     10       2.6003      1.00001
     11       3.9186     -0.00002
     12       5.2050     -0.00000
     13       5.4249     -0.00000
     14       5.6168     -0.00000
     15       7.3051     -0.00000
     16       7.6338     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.063  13.763  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.763  23.488  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.758   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 pseudopotential strength for first ion, spin component:           2
  8.063  13.763   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.763  23.488   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.758   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
116.316 -62.125   0.000  -0.066  -0.000  -0.000  -0.025   0.000
-62.125  33.181  -0.000   0.026   0.000   0.000   0.015  -0.000
  0.000  -0.000   2.119  -0.000  -0.000  -0.328   0.000   0.000
 -0.066   0.026  -0.000   1.654   0.000   0.000  -0.254  -0.000
 -0.000   0.000  -0.000   0.000   2.119   0.000  -0.000  -0.328
 -0.000   0.000  -0.328   0.000   0.000   0.051  -0.000  -0.000
 -0.025   0.015   0.000  -0.254  -0.000  -0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.328  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -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      0.0009: real time      0.0009
    FORHF :  cpu time    196.4330: real time    197.1606
    FORNL :  cpu time      0.0789: real time      0.0791
    FORCOR:  cpu time      1.1827: real time      1.1854
    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
 -----------------------------------------------------------------------------------------------
   0.154E-05 0.277E-05 0.183E+03   0.505E-13 0.258E-13 -.182E+03   -.176E-05 -.416E-05 -.124E+01
   -.566E-06 -.134E-05 0.913E+02   -.407E-14 0.422E-14 -.915E+02   -.397E-06 0.212E-05 0.354E+00
   -.422E-05 -.240E-05 0.182E+00   -.144E-12 -.810E-13 -.101E+00   0.688E-05 0.367E-05 -.175E+00
   0.753E-06 -.190E-05 -.929E+02   0.142E-12 0.789E-13 0.929E+02   -.145E-05 0.328E-05 0.531E-01
   -.296E-05 0.215E-05 -.182E+03   -.396E-13 -.246E-13 0.181E+03   0.302E-05 -.377E-05 0.977E+00
 -----------------------------------------------------------------------------------------------
   -.606E-05 -.987E-06 0.207E-01   0.439E-14 0.346E-14 0.000E+00   0.628E-05 0.113E-05 -.312E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000002     -0.087522
      0.00000      0.00000      2.33311        -0.000001      0.000001      0.187180
      1.42873      0.82488      4.66621         0.000002      0.000001     -0.086802
      2.85746      1.64976      6.96753        -0.000000      0.000001     -0.004554
      0.00000      0.00000      9.34949         0.000000     -0.000001     -0.008302
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.011168


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88666701 eV

  energy  without entropy=      -13.88591219  energy(sigma->0) =      -13.88641540
 
 d Force = 0.3153724E-07[-0.671E-09, 0.637E-07]  d Energy = 0.6091105E-06-0.578E-06
 d Force =-0.2791073E-04[-0.279E-04,-0.279E-04]  d Ewald  =-0.2791073E-04-0.171E-12


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


    POTLOK:  cpu time      1.1927: real time      1.1955


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




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


    WAVPRE:  cpu time      0.0035: real time      0.0609
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0514: real time      0.0516
    POTLOK:  cpu time      1.1929: real time      1.1956
    EDDIAG:  cpu time    257.1533: real time    258.1573
    CHARGE:  cpu time      0.1104: real time      0.1108
 writing wavefunctions
     LOOP+:  cpu time   3798.8580: real time   3813.9500


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


    POTLOK:  cpu time      0.4182: real time      0.4196
    SETDIJ:  cpu time      0.7680: real time      0.7693
    TRIAL :  cpu time    256.6238: real time    257.6139
    CORREC:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      0.1103: real time      0.1107
    --------------------------------------------
      LOOP:  cpu time    257.9246: real time    259.0667

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3566357E-03  (-0.1625995E-02)
 number of electron      15.0000000 magnetization       0.0000001
 augmentation part       -0.0011410 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45375009
  -Hartree energ DENC   =      -705.04934562
  -exchange      EXHF   =        33.32114650
  -V(xc)+E(xc)   XCENC  =       -83.53637298
  PAW double counting   =    101717.43938724  -101616.48581982
  entropy T*S    EENTRO =        -0.00074428
  eigenvalues    EBANDS =       -34.60967061
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88630502 eV

  energy without entropy =      -13.88556073  energy(sigma->0) =      -13.88605692
  exchange ACFDT corr.  =        -0.00326206  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4223: real time      0.4237
    SETDIJ:  cpu time      0.7699: real time      0.7713
    TRIAL :  cpu time    256.4373: real time    257.4257
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1111: real time      0.1115
    --------------------------------------------
      LOOP:  cpu time    257.7432: real time    258.7348

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2004363E-03  (-0.1472539E-02)
 number of electron      15.0000000 magnetization       0.0000001
 augmentation part       -0.0011410 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45375009
  -Hartree energ DENC   =      -705.07422115
  -exchange      EXHF   =        33.32127810
  -V(xc)+E(xc)   XCENC  =       -83.53634377
  PAW double counting   =    101718.11742342  -101617.16386065
  entropy T*S    EENTRO =        -0.00075897
  eigenvalues    EBANDS =       -34.58477058
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88610458 eV

  energy without entropy =      -13.88534561  energy(sigma->0) =      -13.88585159
  exchange ACFDT corr.  =        -0.00325238  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4210: real time      0.4224
    SETDIJ:  cpu time      0.7663: real time      0.7676
    TRIAL :  cpu time    256.7034: real time    257.6953
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1108: real time      0.1112
    --------------------------------------------
      LOOP:  cpu time    258.0041: real time    258.9991

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5091051E-03  (-0.4715665E-05)
 number of electron      15.0000000 magnetization       0.0000001
 augmentation part       -0.0011411 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45375009
  -Hartree energ DENC   =      -705.05499149
  -exchange      EXHF   =        33.32117753
  -V(xc)+E(xc)   XCENC  =       -83.53636626
  PAW double counting   =    101717.49260366  -101616.53904112
  entropy T*S    EENTRO =        -0.00075856
  eigenvalues    EBANDS =       -34.60437136
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88661368 eV

  energy without entropy =      -13.88585513  energy(sigma->0) =      -13.88636083
  exchange ACFDT corr.  =        -0.00325947  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4217: real time      0.4231
    SETDIJ:  cpu time      0.7667: real time      0.7681
    TRIAL :  cpu time    256.5509: real time    257.5298
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1103: real time      0.1107
    --------------------------------------------
      LOOP:  cpu time    257.8523: real time    258.8344

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4525571E-05  (-0.2232234E-03)
 number of electron      15.0000000 magnetization       0.0000000
 augmentation part       -0.0011412 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45375009
  -Hartree energ DENC   =      -705.05586855
  -exchange      EXHF   =        33.32117991
  -V(xc)+E(xc)   XCENC  =       -83.53636548
  PAW double counting   =    101717.38981310  -101616.43624744
  entropy T*S    EENTRO =        -0.00075106
  eigenvalues    EBANDS =       -34.60350553
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88661821 eV

  energy without entropy =      -13.88586715  energy(sigma->0) =      -13.88636786
  exchange ACFDT corr.  =        -0.00325928  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4211: real time      0.4225
    SETDIJ:  cpu time      0.7700: real time      0.7715
    TRIAL :  cpu time    255.9942: real time    256.9868
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1119: real time      0.1123
    --------------------------------------------
      LOOP:  cpu time    257.2999: real time    258.2957

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2954922E-04  (-0.2067489E-03)
 number of electron      15.0000000 magnetization       0.0000000
 augmentation part       -0.0011412 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45375009
  -Hartree energ DENC   =      -705.06555381
  -exchange      EXHF   =        33.32122847
  -V(xc)+E(xc)   XCENC  =       -83.53635406
  PAW double counting   =    101717.59121481  -101616.63764622
  entropy T*S    EENTRO =        -0.00075652
  eigenvalues    EBANDS =       -34.59386113
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88658866 eV

  energy without entropy =      -13.88583214  energy(sigma->0) =      -13.88633649
  exchange ACFDT corr.  =        -0.00325562  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4279: real time      0.4294
    SETDIJ:  cpu time      0.7702: real time      0.7720
    TRIAL :  cpu time    256.7241: real time    257.7236
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1099: real time      0.1103
    --------------------------------------------
      LOOP:  cpu time    258.0347: real time    259.0379

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7123138E-04  (-0.8027931E-06)
 number of electron      15.0000000 magnetization       0.0000000
 augmentation part       -0.0011411 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45375009
  -Hartree energ DENC   =      -705.05846061
  -exchange      EXHF   =        33.32119218
  -V(xc)+E(xc)   XCENC  =       -83.53636278
  PAW double counting   =    101717.40201938  -101616.44843777
  entropy T*S    EENTRO =        -0.00075654
  eigenvalues    EBANDS =       -34.60098811
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88665989 eV

  energy without entropy =      -13.88590336  energy(sigma->0) =      -13.88640771
  exchange ACFDT corr.  =        -0.00325829  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4220: real time      0.4234
    SETDIJ:  cpu time      0.7681: real time      0.7695
    TRIAL :  cpu time    255.9168: real time    256.9067
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1096: real time      0.1100
    --------------------------------------------
      LOOP:  cpu time    257.2191: real time    258.2123

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7751353E-06  (-0.3121239E-04)
 number of electron      15.0000000 magnetization       0.0000000
 augmentation part       -0.0011410 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45375009
  -Hartree energ DENC   =      -705.05824903
  -exchange      EXHF   =        33.32119196
  -V(xc)+E(xc)   XCENC  =       -83.53636291
  PAW double counting   =    101717.53208499  -101616.57850299
  entropy T*S    EENTRO =        -0.00075380
  eigenvalues    EBANDS =       -34.60120050
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88666067 eV

  energy without entropy =      -13.88590686  energy(sigma->0) =      -13.88640940
  exchange ACFDT corr.  =        -0.00325829  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4209: real time      0.4223
    SETDIJ:  cpu time      0.7712: real time      0.7726
    TRIAL :  cpu time    256.2944: real time    257.2805
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1099: real time      0.1103
    --------------------------------------------
      LOOP:  cpu time    257.5990: real time    258.5882

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4152819E-05  (-0.2898557E-04)
 number of electron      15.0000000 magnetization      -0.0000000
 augmentation part       -0.0011409 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45375009
  -Hartree energ DENC   =      -705.06168557
  -exchange      EXHF   =        33.32120993
  -V(xc)+E(xc)   XCENC  =       -83.53635844
  PAW double counting   =    101717.82278496  -101616.86921661
  entropy T*S    EENTRO =        -0.00075581
  eigenvalues    EBANDS =       -34.59777131
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88665651 eV

  energy without entropy =      -13.88590071  energy(sigma->0) =      -13.88640458
  exchange ACFDT corr.  =        -0.00325695  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4214: real time      0.4228
    SETDIJ:  cpu time      0.7714: real time      0.7728
    TRIAL :  cpu time    256.2400: real time    257.2323
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    256.9721: real time    257.9712
    CHARGE:  cpu time      0.1092: real time      0.1096
    --------------------------------------------
      LOOP:  cpu time    514.5169: real time    516.5115

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9996493E-05  (-0.1099966E-06)
 number of electron      15.0000000 magnetization      -0.0000000
 augmentation part       -0.0011408 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45375009
  -Hartree energ DENC   =      -705.05935382
  -exchange      EXHF   =        33.32119921
  -V(xc)+E(xc)   XCENC  =       -83.53636125
  PAW double counting   =    101717.88583895  -101616.93226072
  entropy T*S    EENTRO =        -0.00075580
  eigenvalues    EBANDS =       -34.60010653
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88666651 eV

  energy without entropy =      -13.88591071  energy(sigma->0) =      -13.88641458
  exchange ACFDT corr.  =        -0.00325793  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0269


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7992       2 -69.7081       3 -69.7648       4 -69.7006       5 -69.8185
 
 
 
 E-fermi :   3.2694     XC(G=0):  -5.1132     alpha+bet : -8.9779

 Fermi energy:         3.2694283823

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8628      1.00000
      2      -9.9325      1.00000
      3      -8.5641      1.00000
      4      -6.6950      1.00000
      5      -4.2558      1.00000
      6      -1.5051      1.00000
      7       1.7448      1.00000
      8       4.6670     -0.00000
      9       5.3559     -0.00000
     10       7.9085     -0.00000
     11       8.0013     -0.00000
     12      11.8868      0.00000
     13      12.2013      0.00000
     14      16.0792      0.00000
     15      16.1012      0.00000
     16      16.1076      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6150      1.00000
      2      -9.6842      1.00000
      3      -8.3145      1.00000
      4      -6.4436      1.00000
      5      -3.9991      1.00000
      6      -1.2542      1.00000
      7       1.9992      1.00000
      8       4.8850     -0.00000
      9       5.5636     -0.00000
     10       8.1081     -0.00000
     11       8.1970     -0.00000
     12      12.0258      0.00000
     13      12.3032      0.00000
     14      12.8438      0.00000
     15      13.6100      0.00000
     16      14.1994      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6150      1.00000
      2      -9.6842      1.00000
      3      -8.3145      1.00000
      4      -6.4436      1.00000
      5      -3.9991      1.00000
      6      -1.2542      1.00000
      7       1.9992      1.00000
      8       4.8850     -0.00000
      9       5.5636     -0.00000
     10       8.1081     -0.00000
     11       8.1970     -0.00000
     12      12.0258      0.00000
     13      12.3032      0.00000
     14      12.8438      0.00000
     15      13.6100      0.00000
     16      14.2058      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6150      1.00000
      2      -9.6842      1.00000
      3      -8.3145      1.00000
      4      -6.4436      1.00000
      5      -3.9991      1.00000
      6      -1.2542      1.00000
      7       1.9992      1.00000
      8       4.8850     -0.00000
      9       5.5636     -0.00000
     10       8.1081     -0.00000
     11       8.1970     -0.00000
     12      12.0258      0.00000
     13      12.3032      0.00000
     14      12.8438      0.00000
     15      13.6100      0.00000
     16      14.3618      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8717      1.00000
      2      -8.9391      1.00000
      3      -7.5654      1.00000
      4      -5.6898      1.00000
      5      -3.2318      1.00000
      6      -0.5050      1.00000
      7       2.7355      1.00053
      8       5.5100     -0.00000
      9       6.1776     -0.00000
     10       8.3971     -0.00000
     11       8.7438      0.00000
     12       9.2868      0.00000
     13       9.7404      0.00000
     14      10.8159      0.00000
     15      12.2883      0.00000
     16      12.6296      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8717      1.00000
      2      -8.9391      1.00000
      3      -7.5654      1.00000
      4      -5.6898      1.00000
      5      -3.2318      1.00000
      6      -0.5050      1.00000
      7       2.7355      1.00053
      8       5.5100     -0.00000
      9       6.1776     -0.00000
     10       8.3971     -0.00000
     11       8.7438      0.00000
     12       9.2868      0.00000
     13       9.7404      0.00000
     14      10.8159      0.00000
     15      12.3276      0.00000
     16      12.6315      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8717      1.00000
      2      -8.9391      1.00000
      3      -7.5654      1.00000
      4      -5.6898      1.00000
      5      -3.2318      1.00000
      6      -0.5050      1.00000
      7       2.7355      1.00053
      8       5.5100     -0.00000
      9       6.1776     -0.00000
     10       8.3971     -0.00000
     11       8.7438      0.00000
     12       9.2868      0.00000
     13       9.7404      0.00000
     14      10.8159      0.00000
     15      12.2882      0.00000
     16      12.6293      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6318      1.00000
      2      -7.6958      1.00000
      3      -6.3157      1.00000
      4      -4.4349      1.00000
      5      -1.9655      1.00000
      6       0.7180      1.00000
      7       3.7485     -0.00182
      8       5.0376     -0.00000
      9       5.9732     -0.00000
     10       6.7151     -0.00000
     11       7.1842     -0.00000
     12       7.3338     -0.00000
     13       8.8195      0.00000
     14       9.7179      0.00000
     15       9.9618      0.00000
     16      10.9334      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6318      1.00000
      2      -7.6958      1.00000
      3      -6.3157      1.00000
      4      -4.4349      1.00000
      5      -1.9655      1.00000
      6       0.7180      1.00000
      7       3.7485     -0.00182
      8       5.0376     -0.00000
      9       5.9732     -0.00000
     10       6.7151     -0.00000
     11       7.1842     -0.00000
     12       7.3338     -0.00000
     13       8.8195      0.00000
     14       9.7179      0.00000
     15       9.9618      0.00000
     16      10.8686      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6318      1.00000
      2      -7.6958      1.00000
      3      -6.3157      1.00000
      4      -4.4349      1.00000
      5      -1.9655      1.00000
      6       0.7180      1.00000
      7       3.7485     -0.00182
      8       5.0376     -0.00000
      9       5.9732     -0.00000
     10       6.7151     -0.00000
     11       7.1842     -0.00000
     12       7.3338     -0.00000
     13       8.8195      0.00000
     14       9.7179      0.00000
     15       9.9618      0.00000
     16      10.8686      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8926      1.00000
      2      -5.9512      1.00000
      3      -4.5644      1.00000
      4      -2.6890      1.00000
      5      -0.2822      1.00000
      6       1.2203      1.00000
      7       2.1080      1.00000
      8       2.8690      1.00797
      9       3.7840     -0.00084
     10       5.4807     -0.00000
     11       5.7054     -0.00000
     12       7.7210     -0.00000
     13       8.1956     -0.00000
     14       8.6818     -0.00000
     15       9.9680      0.00000
     16      10.9124      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8926      1.00000
      2      -5.9512      1.00000
      3      -4.5644      1.00000
      4      -2.6890      1.00000
      5      -0.2822      1.00000
      6       1.2203      1.00000
      7       2.1080      1.00000
      8       2.8690      1.00797
      9       3.7840     -0.00084
     10       5.4807     -0.00000
     11       5.7054     -0.00000
     12       7.7210     -0.00000
     13       8.1956     -0.00000
     14       8.6818     -0.00000
     15       9.9680      0.00000
     16      10.9291      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8926      1.00000
      2      -5.9512      1.00000
      3      -4.5644      1.00000
      4      -2.6890      1.00000
      5      -0.2822      1.00000
      6       1.2203      1.00000
      7       2.1080      1.00000
      8       2.8690      1.00797
      9       3.7840     -0.00084
     10       5.4807     -0.00000
     11       5.7054     -0.00000
     12       7.7210     -0.00000
     13       8.1956     -0.00000
     14       8.6818     -0.00000
     15       9.9680      0.00000
     16      10.8889      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6499      1.00000
      2      -3.7056      1.00000
      3      -2.3324      1.00000
      4      -1.9166      1.00000
      5      -1.0631      1.00000
      6      -0.5162      1.00000
      7       0.5911      1.00000
      8       2.1860      1.00000
      9       2.5967      1.00001
     10       4.6597     -0.00000
     11       4.8752     -0.00000
     12       7.1638     -0.00000
     13       7.6291     -0.00000
     14       9.7775      0.00000
     15       9.9895      0.00000
     16      10.4984      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6499      1.00000
      2      -3.7056      1.00000
      3      -2.3324      1.00000
      4      -1.9166      1.00000
      5      -1.0631      1.00000
      6      -0.5162      1.00000
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      8       2.1860      1.00000
      9       2.5967      1.00001
     10       4.6597     -0.00000
     11       4.8752     -0.00000
     12       7.1638     -0.00000
     13       7.6291     -0.00000
     14       9.7775      0.00000
     15       9.9896      0.00000
     16      10.5067      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6499      1.00000
      2      -3.7056      1.00000
      3      -2.3324      1.00000
      4      -1.9166      1.00000
      5      -1.0631      1.00000
      6      -0.5162      1.00000
      7       0.5911      1.00000
      8       2.1860      1.00000
      9       2.5967      1.00001
     10       4.6597     -0.00000
     11       4.8752     -0.00000
     12       7.1638     -0.00000
     13       7.6291     -0.00000
     14       9.7775      0.00000
     15       9.9893      0.00000
     16      10.5060      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1195      1.00000
      2      -9.1875      1.00000
      3      -7.8152      1.00000
      4      -5.9410      1.00000
      5      -3.4871      1.00000
      6      -0.7540      1.00000
      7       2.4954      1.00000
      8       5.3103     -0.00000
      9       5.9757     -0.00000
     10       8.4881     -0.00000
     11       8.5516     -0.00000
     12      11.0060      0.00000
     13      11.0416      0.00000
     14      11.5433      0.00000
     15      11.6931      0.00000
     16      12.5899      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1195      1.00000
      2      -9.1875      1.00000
      3      -7.8152      1.00000
      4      -5.9410      1.00000
      5      -3.4871      1.00000
      6      -0.7540      1.00000
      7       2.4954      1.00000
      8       5.3103     -0.00000
      9       5.9757     -0.00000
     10       8.4881     -0.00000
     11       8.5516     -0.00000
     12      11.0060      0.00000
     13      11.0416      0.00000
     14      11.5433      0.00000
     15      11.6931      0.00000
     16      12.5545      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1195      1.00000
      2      -9.1875      1.00000
      3      -7.8152      1.00000
      4      -5.9410      1.00000
      5      -3.4871      1.00000
      6      -0.7540      1.00000
      7       2.4954      1.00000
      8       5.3103     -0.00000
      9       5.9757     -0.00000
     10       8.4881     -0.00000
     11       8.5515     -0.00000
     12      11.0060      0.00000
     13      11.0416      0.00000
     14      11.5433      0.00000
     15      11.6936      0.00000
     16      12.5756      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1279      1.00000
      2      -8.1934      1.00000
      3      -6.8158      1.00000
      4      -4.9367      1.00000
      5      -2.4697      1.00000
      6       0.2362      1.00000
      7       3.4236      0.01780
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3079     -0.00000
     11       7.9232     -0.00000
     12       8.9741      0.00000
     13       9.1721      0.00000
     14       9.5884      0.00000
     15       9.8198      0.00000
     16      10.2662      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1279      1.00000
      2      -8.1934      1.00000
      3      -6.8158      1.00000
      4      -4.9367      1.00000
      5      -2.4697      1.00000
      6       0.2362      1.00000
      7       3.4236      0.01780
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3079     -0.00000
     11       7.9232     -0.00000
     12       8.9741      0.00000
     13       9.1721      0.00000
     14       9.5884      0.00000
     15       9.8198      0.00000
     16      10.2662      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1279      1.00000
      2      -8.1934      1.00000
      3      -6.8158      1.00000
      4      -4.9367      1.00000
      5      -2.4697      1.00000
      6       0.2362      1.00000
      7       3.4236      0.01780
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3079     -0.00000
     11       7.9232     -0.00000
     12       8.9741      0.00000
     13       9.1721      0.00000
     14       9.5884      0.00000
     15       9.8198      0.00000
     16      10.2662      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1279      1.00000
      2      -8.1934      1.00000
      3      -6.8158      1.00000
      4      -4.9367      1.00000
      5      -2.4697      1.00000
      6       0.2362      1.00000
      7       3.4236      0.01780
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3079     -0.00000
     11       7.9232     -0.00000
     12       8.9741      0.00000
     13       9.1721      0.00000
     14       9.5884      0.00000
     15       9.8198      0.00000
     16      10.2661      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1279      1.00000
      2      -8.1934      1.00000
      3      -6.8158      1.00000
      4      -4.9367      1.00000
      5      -2.4697      1.00000
      6       0.2362      1.00000
      7       3.4236      0.01780
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3079     -0.00000
     11       7.9232     -0.00000
     12       8.9741      0.00000
     13       9.1721      0.00000
     14       9.5884      0.00000
     15       9.8198      0.00000
     16      10.2664      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1279      1.00000
      2      -8.1934      1.00000
      3      -6.8158      1.00000
      4      -4.9367      1.00000
      5      -2.4697      1.00000
      6       0.2362      1.00000
      7       3.4236      0.01780
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3079     -0.00000
     11       7.9232     -0.00000
     12       8.9741      0.00000
     13       9.1721      0.00000
     14       9.5884      0.00000
     15       9.8198      0.00000
     16      10.2661      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6384      1.00000
      2      -6.6995      1.00000
      3      -5.3150      1.00000
      4      -3.4345      1.00000
      5      -0.9739      1.00000
      6       1.6261      1.00000
      7       3.2080      0.74631
      8       4.2290     -0.00000
      9       5.1247     -0.00000
     10       5.6165     -0.00000
     11       7.1763     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5129     -0.00000
     15       9.0361      0.00000
     16       9.6372      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6384      1.00000
      2      -6.6995      1.00000
      3      -5.3150      1.00000
      4      -3.4345      1.00000
      5      -0.9739      1.00000
      6       1.6261      1.00000
      7       3.2080      0.74631
      8       4.2290     -0.00000
      9       5.1247     -0.00000
     10       5.6165     -0.00000
     11       7.1763     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5129     -0.00000
     15       9.0361      0.00000
     16       9.6372      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6384      1.00000
      2      -6.6995      1.00000
      3      -5.3150      1.00000
      4      -3.4345      1.00000
      5      -0.9739      1.00000
      6       1.6261      1.00000
      7       3.2080      0.74631
      8       4.2290     -0.00000
      9       5.1247     -0.00000
     10       5.6165     -0.00000
     11       7.1763     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5129     -0.00000
     15       9.0361      0.00000
     16       9.6372      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6384      1.00000
      2      -6.6995      1.00000
      3      -5.3150      1.00000
      4      -3.4345      1.00000
      5      -0.9739      1.00000
      6       1.6261      1.00000
      7       3.2080      0.74631
      8       4.2290     -0.00000
      9       5.1247     -0.00000
     10       5.6165     -0.00000
     11       7.1763     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5129     -0.00000
     15       9.0361      0.00000
     16       9.6372      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6384      1.00000
      2      -6.6995      1.00000
      3      -5.3150      1.00000
      4      -3.4345      1.00000
      5      -0.9739      1.00000
      6       1.6261      1.00000
      7       3.2080      0.74631
      8       4.2290     -0.00000
      9       5.1247     -0.00000
     10       5.6165     -0.00000
     11       7.1763     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5129     -0.00000
     15       9.0361      0.00000
     16       9.6372      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6384      1.00000
      2      -6.6995      1.00000
      3      -5.3150      1.00000
      4      -3.4345      1.00000
      5      -0.9739      1.00000
      6       1.6261      1.00000
      7       3.2080      0.74631
      8       4.2290     -0.00000
      9       5.1247     -0.00000
     10       5.6165     -0.00000
     11       7.1763     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5129     -0.00000
     15       9.0361      0.00000
     16       9.6372      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6467      1.00000
      2      -4.7031      1.00000
      3      -3.3165      1.00000
      4      -1.4728      1.00000
      5      -0.2236      1.00000
      6       0.4740      1.00000
      7       1.3360      1.00000
      8       2.4221      1.00000
      9       3.7924     -0.00068
     10       4.1121     -0.00000
     11       6.2511     -0.00000
     12       6.7071     -0.00000
     13       7.7279     -0.00000
     14       8.4589     -0.00000
     15       8.9331      0.00000
     16       9.5881      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6467      1.00000
      2      -4.7031      1.00000
      3      -3.3165      1.00000
      4      -1.4728      1.00000
      5      -0.2236      1.00000
      6       0.4740      1.00000
      7       1.3360      1.00000
      8       2.4221      1.00000
      9       3.7924     -0.00068
     10       4.1121     -0.00000
     11       6.2511     -0.00000
     12       6.7071     -0.00000
     13       7.7279     -0.00000
     14       8.4589     -0.00000
     15       8.9368      0.00000
     16       9.6815      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6467      1.00000
      2      -4.7031      1.00000
      3      -3.3165      1.00000
      4      -1.4728      1.00000
      5      -0.2236      1.00000
      6       0.4740      1.00000
      7       1.3360      1.00000
      8       2.4221      1.00000
      9       3.7924     -0.00068
     10       4.1121     -0.00000
     11       6.2511     -0.00000
     12       6.7071     -0.00000
     13       7.7279     -0.00000
     14       8.4589     -0.00000
     15       8.9331      0.00000
     16       9.4000      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6467      1.00000
      2      -4.7031      1.00000
      3      -3.3165      1.00000
      4      -1.4728      1.00000
      5      -0.2236      1.00000
      6       0.4740      1.00000
      7       1.3360      1.00000
      8       2.4221      1.00000
      9       3.7924     -0.00068
     10       4.1121     -0.00000
     11       6.2511     -0.00000
     12       6.7071     -0.00000
     13       7.7279     -0.00000
     14       8.4589     -0.00000
     15       8.9331      0.00000
     16       9.4179      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6467      1.00000
      2      -4.7031      1.00000
      3      -3.3165      1.00000
      4      -1.4728      1.00000
      5      -0.2236      1.00000
      6       0.4740      1.00000
      7       1.3360      1.00000
      8       2.4221      1.00000
      9       3.7924     -0.00068
     10       4.1121     -0.00000
     11       6.2511     -0.00000
     12       6.7071     -0.00000
     13       7.7279     -0.00000
     14       8.4589     -0.00000
     15       8.9331      0.00000
     16       9.4006      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6467      1.00000
      2      -4.7031      1.00000
      3      -3.3165      1.00000
      4      -1.4728      1.00000
      5      -0.2236      1.00000
      6       0.4740      1.00000
      7       1.3360      1.00000
      8       2.4221      1.00000
      9       3.7924     -0.00068
     10       4.1121     -0.00000
     11       6.2511     -0.00000
     12       6.7071     -0.00000
     13       7.7279     -0.00000
     14       8.4589     -0.00000
     15       8.9331      0.00000
     16       9.3995      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1684      1.00000
      2      -3.1388      1.00000
      3      -2.2246      1.00000
      4      -2.2122      1.00000
      5      -1.0747      1.00000
      6      -0.6797      1.00000
      7       0.8421      1.00000
      8       1.6004      1.00000
      9       3.5849     -0.02413
     10       3.7326     -0.00253
     11       5.8346     -0.00000
     12       6.2188     -0.00000
     13       7.3994     -0.00000
     14       8.1803     -0.00000
     15       8.9989      0.00000
     16       9.2910      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1684      1.00000
      2      -3.1388      1.00000
      3      -2.2246      1.00000
      4      -2.2122      1.00000
      5      -1.0747      1.00000
      6      -0.6797      1.00000
      7       0.8421      1.00000
      8       1.6004      1.00000
      9       3.5849     -0.02413
     10       3.7326     -0.00253
     11       5.8346     -0.00000
     12       6.2188     -0.00000
     13       7.3994     -0.00000
     14       8.1803     -0.00000
     15       8.9989      0.00000
     16       9.2886      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1684      1.00000
      2      -3.1388      1.00000
      3      -2.2246      1.00000
      4      -2.2122      1.00000
      5      -1.0747      1.00000
      6      -0.6797      1.00000
      7       0.8421      1.00000
      8       1.6004      1.00000
      9       3.5849     -0.02413
     10       3.7326     -0.00253
     11       5.8346     -0.00000
     12       6.2188     -0.00000
     13       7.3994     -0.00000
     14       8.1803     -0.00000
     15       8.9989      0.00000
     16       9.2893      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8867      1.00000
      2      -6.9488      1.00000
      3      -5.5653      1.00000
      4      -3.6844      1.00000
      5      -1.2172      1.00000
      6       1.4358      1.00000
      7       4.3264     -0.00000
      8       5.4881     -0.00000
      9       5.8768     -0.00000
     10       6.5014     -0.00000
     11       6.7975     -0.00000
     12       7.3100     -0.00000
     13       7.7831     -0.00000
     14       7.8895     -0.00000
     15       8.0289     -0.00000
     16       9.4263      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8867      1.00000
      2      -6.9488      1.00000
      3      -5.5653      1.00000
      4      -3.6844      1.00000
      5      -1.2172      1.00000
      6       1.4358      1.00000
      7       4.3264     -0.00000
      8       5.4881     -0.00000
      9       5.8768     -0.00000
     10       6.5014     -0.00000
     11       6.7975     -0.00000
     12       7.3100     -0.00000
     13       7.7831     -0.00000
     14       7.8895     -0.00000
     15       8.0289     -0.00000
     16       9.4394      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8867      1.00000
      2      -6.9488      1.00000
      3      -5.5653      1.00000
      4      -3.6844      1.00000
      5      -1.2172      1.00000
      6       1.4358      1.00000
      7       4.3264     -0.00000
      8       5.4881     -0.00000
      9       5.8768     -0.00000
     10       6.5014     -0.00000
     11       6.7975     -0.00000
     12       7.3100     -0.00000
     13       7.7831     -0.00000
     14       7.8895     -0.00000
     15       8.0289     -0.00000
     16       9.4266      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2026      1.00000
      3      -3.8142      1.00000
      4      -1.9477      1.00000
      5       0.4322      1.00000
      6       1.9466      1.00000
      7       2.7865      1.00168
      8       3.5252     -0.03502
      9       4.4470     -0.00000
     10       4.6349     -0.00000
     11       5.5027     -0.00000
     12       6.0795     -0.00000
     13       6.6403     -0.00000
     14       7.1716     -0.00000
     15       8.4615     -0.00000
     16       8.8316      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2026      1.00000
      3      -3.8142      1.00000
      4      -1.9477      1.00000
      5       0.4322      1.00000
      6       1.9466      1.00000
      7       2.7865      1.00168
      8       3.5252     -0.03502
      9       4.4470     -0.00000
     10       4.6349     -0.00000
     11       5.5027     -0.00000
     12       6.0795     -0.00000
     13       6.6403     -0.00000
     14       7.1716     -0.00000
     15       8.4609     -0.00000
     16       8.8294      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2026      1.00000
      3      -3.8142      1.00000
      4      -1.9477      1.00000
      5       0.4322      1.00000
      6       1.9466      1.00000
      7       2.7865      1.00168
      8       3.5252     -0.03502
      9       4.4470     -0.00000
     10       4.6349     -0.00000
     11       5.5027     -0.00000
     12       6.0795     -0.00000
     13       6.6403     -0.00000
     14       7.1716     -0.00000
     15       8.4603     -0.00000
     16       8.8256      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2026      1.00000
      3      -3.8142      1.00000
      4      -1.9477      1.00000
      5       0.4322      1.00000
      6       1.9466      1.00000
      7       2.7865      1.00168
      8       3.5252     -0.03502
      9       4.4470     -0.00000
     10       4.6349     -0.00000
     11       5.5027     -0.00000
     12       6.0795     -0.00000
     13       6.6403     -0.00000
     14       7.1716     -0.00000
     15       8.4600     -0.00000
     16       8.8273      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2026      1.00000
      3      -3.8142      1.00000
      4      -1.9477      1.00000
      5       0.4322      1.00000
      6       1.9466      1.00000
      7       2.7865      1.00168
      8       3.5252     -0.03502
      9       4.4470     -0.00000
     10       4.6349     -0.00000
     11       5.5027     -0.00000
     12       6.0795     -0.00000
     13       6.6403     -0.00000
     14       7.1716     -0.00000
     15       8.4603     -0.00000
     16       8.8323      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2026      1.00000
      3      -3.8142      1.00000
      4      -1.9477      1.00000
      5       0.4322      1.00000
      6       1.9466      1.00000
      7       2.7865      1.00168
      8       3.5252     -0.03502
      9       4.4470     -0.00000
     10       4.6349     -0.00000
     11       5.5027     -0.00000
     12       6.0795     -0.00000
     13       6.6403     -0.00000
     14       7.1716     -0.00000
     15       8.4880     -0.00000
     16       8.8815      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -2.9580      1.00000
      3      -1.5901      1.00000
      4      -1.1652      1.00000
      5      -0.3306      1.00000
      6       0.2009      1.00000
      7       1.3175      1.00000
      8       2.8104      1.00276
      9       3.1882      0.81438
     10       4.1146     -0.00000
     11       4.8270     -0.00000
     12       5.6173     -0.00000
     13       5.8906     -0.00000
     14       6.7878     -0.00000
     15       7.9205     -0.00000
     16       8.2963     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -2.9580      1.00000
      3      -1.5901      1.00000
      4      -1.1652      1.00000
      5      -0.3306      1.00000
      6       0.2009      1.00000
      7       1.3175      1.00000
      8       2.8104      1.00276
      9       3.1882      0.81438
     10       4.1146     -0.00000
     11       4.8270     -0.00000
     12       5.6173     -0.00000
     13       5.8906     -0.00000
     14       6.7878     -0.00000
     15       7.9203     -0.00000
     16       8.3258     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -2.9580      1.00000
      3      -1.5901      1.00000
      4      -1.1652      1.00000
      5      -0.3306      1.00000
      6       0.2009      1.00000
      7       1.3175      1.00000
      8       2.8104      1.00276
      9       3.1882      0.81438
     10       4.1146     -0.00000
     11       4.8270     -0.00000
     12       5.6173     -0.00000
     13       5.8906     -0.00000
     14       6.7878     -0.00000
     15       7.9203     -0.00000
     16       8.3510     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -2.9580      1.00000
      3      -1.5901      1.00000
      4      -1.1652      1.00000
      5      -0.3306      1.00000
      6       0.2009      1.00000
      7       1.3175      1.00000
      8       2.8104      1.00276
      9       3.1882      0.81438
     10       4.1146     -0.00000
     11       4.8270     -0.00000
     12       5.6173     -0.00000
     13       5.8906     -0.00000
     14       6.7878     -0.00000
     15       7.9203     -0.00000
     16       8.3095     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -2.9580      1.00000
      3      -1.5901      1.00000
      4      -1.1652      1.00000
      5      -0.3306      1.00000
      6       0.2009      1.00000
      7       1.3175      1.00000
      8       2.8104      1.00276
      9       3.1882      0.81438
     10       4.1146     -0.00000
     11       4.8270     -0.00000
     12       5.6173     -0.00000
     13       5.8906     -0.00000
     14       6.7878     -0.00000
     15       7.9204     -0.00000
     16       8.2876     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -2.9580      1.00000
      3      -1.5901      1.00000
      4      -1.1652      1.00000
      5      -0.3306      1.00000
      6       0.2009      1.00000
      7       1.3175      1.00000
      8       2.8104      1.00276
      9       3.1882      0.81438
     10       4.1146     -0.00000
     11       4.8270     -0.00000
     12       5.6173     -0.00000
     13       5.8906     -0.00000
     14       6.7878     -0.00000
     15       7.9204     -0.00000
     16       8.3721     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1455      1.00000
      2      -3.2060      1.00000
      3      -1.8263      1.00000
      4      -0.0414      1.00000
      5       1.2471      1.00000
      6       1.2581      1.00000
      7       1.7581      1.00000
      8       2.1838      1.00000
      9       2.9222      1.01704
     10       3.4456     -0.00736
     11       4.2075     -0.00000
     12       5.3050     -0.00000
     13       5.3723     -0.00000
     14       6.0359     -0.00000
     15       7.8566     -0.00000
     16       7.9169     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1455      1.00000
      2      -3.2060      1.00000
      3      -1.8263      1.00000
      4      -0.0414      1.00000
      5       1.2471      1.00000
      6       1.2581      1.00000
      7       1.7581      1.00000
      8       2.1838      1.00000
      9       2.9222      1.01704
     10       3.4456     -0.00736
     11       4.2075     -0.00000
     12       5.3050     -0.00000
     13       5.3723     -0.00000
     14       6.0359     -0.00000
     15       7.8555     -0.00000
     16       7.9138     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1455      1.00000
      2      -3.2060      1.00000
      3      -1.8263      1.00000
      4      -0.0414      1.00000
      5       1.2471      1.00000
      6       1.2581      1.00000
      7       1.7581      1.00000
      8       2.1838      1.00000
      9       2.9222      1.01704
     10       3.4456     -0.00736
     11       4.2075     -0.00000
     12       5.3050     -0.00000
     13       5.3723     -0.00000
     14       6.0359     -0.00000
     15       7.8576     -0.00000
     16       7.9138     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6682      1.00000
      2      -1.6359      1.00000
      3      -0.7512      1.00000
      4      -0.7232      1.00000
      5       0.3753      1.00000
      6       0.7461      1.00000
      7       1.0470      1.00000
      8       1.7851      1.00000
      9       2.3355      1.00000
     10       2.6006      1.00001
     11       3.9190     -0.00002
     12       5.2048     -0.00000
     13       5.4251     -0.00000
     14       5.6166     -0.00000
     15       7.3050     -0.00000
     16       7.6299     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6682      1.00000
      2      -1.6359      1.00000
      3      -0.7512      1.00000
      4      -0.7232      1.00000
      5       0.3753      1.00000
      6       0.7461      1.00000
      7       1.0470      1.00000
      8       1.7851      1.00000
      9       2.3355      1.00000
     10       2.6006      1.00001
     11       3.9190     -0.00002
     12       5.2048     -0.00000
     13       5.4251     -0.00000
     14       5.6166     -0.00000
     15       7.3051     -0.00000
     16       7.6549     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6682      1.00000
      2      -1.6359      1.00000
      3      -0.7512      1.00000
      4      -0.7232      1.00000
      5       0.3753      1.00000
      6       0.7461      1.00000
      7       1.0470      1.00000
      8       1.7851      1.00000
      9       2.3355      1.00000
     10       2.6006      1.00001
     11       3.9190     -0.00002
     12       5.2048     -0.00000
     13       5.4251     -0.00000
     14       5.6166     -0.00000
     15       7.3050     -0.00000
     16       7.6386     -0.00000
 Fermi energy:         3.2694283823

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8628      1.00000
      2      -9.9325      1.00000
      3      -8.5641      1.00000
      4      -6.6950      1.00000
      5      -4.2558      1.00000
      6      -1.5051      1.00000
      7       1.7448      1.00000
      8       4.6670     -0.00000
      9       5.3559     -0.00000
     10       7.9085     -0.00000
     11       8.0013     -0.00000
     12      11.8868      0.00000
     13      12.2013      0.00000
     14      16.0813      0.00000
     15      16.0852      0.00000
     16      16.1890      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6150      1.00000
      2      -9.6842      1.00000
      3      -8.3145      1.00000
      4      -6.4436      1.00000
      5      -3.9991      1.00000
      6      -1.2542      1.00000
      7       1.9992      1.00000
      8       4.8850     -0.00000
      9       5.5636     -0.00000
     10       8.1081     -0.00000
     11       8.1970     -0.00000
     12      12.0258      0.00000
     13      12.3032      0.00000
     14      12.8438      0.00000
     15      13.6100      0.00000
     16      14.2267      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6150      1.00000
      2      -9.6842      1.00000
      3      -8.3145      1.00000
      4      -6.4436      1.00000
      5      -3.9991      1.00000
      6      -1.2542      1.00000
      7       1.9992      1.00000
      8       4.8850     -0.00000
      9       5.5636     -0.00000
     10       8.1081     -0.00000
     11       8.1970     -0.00000
     12      12.0258      0.00000
     13      12.3032      0.00000
     14      12.8438      0.00000
     15      13.6100      0.00000
     16      14.2027      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6150      1.00000
      2      -9.6842      1.00000
      3      -8.3145      1.00000
      4      -6.4436      1.00000
      5      -3.9991      1.00000
      6      -1.2542      1.00000
      7       1.9992      1.00000
      8       4.8850     -0.00000
      9       5.5636     -0.00000
     10       8.1081     -0.00000
     11       8.1970     -0.00000
     12      12.0258      0.00000
     13      12.3032      0.00000
     14      12.8438      0.00000
     15      13.6100      0.00000
     16      14.2089      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8717      1.00000
      2      -8.9391      1.00000
      3      -7.5654      1.00000
      4      -5.6898      1.00000
      5      -3.2318      1.00000
      6      -0.5050      1.00000
      7       2.7355      1.00053
      8       5.5100     -0.00000
      9       6.1776     -0.00000
     10       8.3971     -0.00000
     11       8.7438      0.00000
     12       9.2868      0.00000
     13       9.7404      0.00000
     14      10.8159      0.00000
     15      12.2885      0.00000
     16      12.6368      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8717      1.00000
      2      -8.9391      1.00000
      3      -7.5654      1.00000
      4      -5.6898      1.00000
      5      -3.2318      1.00000
      6      -0.5050      1.00000
      7       2.7355      1.00053
      8       5.5100     -0.00000
      9       6.1776     -0.00000
     10       8.3971     -0.00000
     11       8.7438      0.00000
     12       9.2868      0.00000
     13       9.7404      0.00000
     14      10.8159      0.00000
     15      12.2879      0.00000
     16      12.6296      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8717      1.00000
      2      -8.9391      1.00000
      3      -7.5654      1.00000
      4      -5.6898      1.00000
      5      -3.2318      1.00000
      6      -0.5050      1.00000
      7       2.7355      1.00053
      8       5.5100     -0.00000
      9       6.1776     -0.00000
     10       8.3971     -0.00000
     11       8.7438      0.00000
     12       9.2868      0.00000
     13       9.7404      0.00000
     14      10.8159      0.00000
     15      12.2880      0.00000
     16      12.6295      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6318      1.00000
      2      -7.6958      1.00000
      3      -6.3157      1.00000
      4      -4.4349      1.00000
      5      -1.9655      1.00000
      6       0.7180      1.00000
      7       3.7485     -0.00182
      8       5.0376     -0.00000
      9       5.9732     -0.00000
     10       6.7151     -0.00000
     11       7.1842     -0.00000
     12       7.3338     -0.00000
     13       8.8195      0.00000
     14       9.7179      0.00000
     15       9.9618      0.00000
     16      10.8686      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6318      1.00000
      2      -7.6958      1.00000
      3      -6.3157      1.00000
      4      -4.4349      1.00000
      5      -1.9655      1.00000
      6       0.7180      1.00000
      7       3.7485     -0.00182
      8       5.0376     -0.00000
      9       5.9732     -0.00000
     10       6.7151     -0.00000
     11       7.1842     -0.00000
     12       7.3338     -0.00000
     13       8.8195      0.00000
     14       9.7179      0.00000
     15       9.9618      0.00000
     16      10.8686      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6318      1.00000
      2      -7.6958      1.00000
      3      -6.3157      1.00000
      4      -4.4349      1.00000
      5      -1.9655      1.00000
      6       0.7180      1.00000
      7       3.7485     -0.00182
      8       5.0376     -0.00000
      9       5.9732     -0.00000
     10       6.7151     -0.00000
     11       7.1842     -0.00000
     12       7.3338     -0.00000
     13       8.8195      0.00000
     14       9.7179      0.00000
     15       9.9618      0.00000
     16      10.8686      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8926      1.00000
      2      -5.9512      1.00000
      3      -4.5644      1.00000
      4      -2.6890      1.00000
      5      -0.2822      1.00000
      6       1.2203      1.00000
      7       2.1080      1.00000
      8       2.8690      1.00797
      9       3.7840     -0.00084
     10       5.4807     -0.00000
     11       5.7054     -0.00000
     12       7.7210     -0.00000
     13       8.1956     -0.00000
     14       8.6818     -0.00000
     15       9.9680      0.00000
     16      10.8834      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8926      1.00000
      2      -5.9512      1.00000
      3      -4.5644      1.00000
      4      -2.6890      1.00000
      5      -0.2822      1.00000
      6       1.2203      1.00000
      7       2.1080      1.00000
      8       2.8690      1.00797
      9       3.7840     -0.00084
     10       5.4807     -0.00000
     11       5.7054     -0.00000
     12       7.7210     -0.00000
     13       8.1956     -0.00000
     14       8.6818     -0.00000
     15       9.9680      0.00000
     16      10.9053      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8926      1.00000
      2      -5.9512      1.00000
      3      -4.5644      1.00000
      4      -2.6890      1.00000
      5      -0.2822      1.00000
      6       1.2203      1.00000
      7       2.1080      1.00000
      8       2.8690      1.00797
      9       3.7840     -0.00084
     10       5.4807     -0.00000
     11       5.7054     -0.00000
     12       7.7210     -0.00000
     13       8.1956     -0.00000
     14       8.6818     -0.00000
     15       9.9680      0.00000
     16      10.9411      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6499      1.00000
      2      -3.7056      1.00000
      3      -2.3324      1.00000
      4      -1.9166      1.00000
      5      -1.0631      1.00000
      6      -0.5162      1.00000
      7       0.5911      1.00000
      8       2.1860      1.00000
      9       2.5967      1.00001
     10       4.6597     -0.00000
     11       4.8752     -0.00000
     12       7.1638     -0.00000
     13       7.6291     -0.00000
     14       9.7775      0.00000
     15       9.9900      0.00000
     16      10.4985      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6499      1.00000
      2      -3.7056      1.00000
      3      -2.3324      1.00000
      4      -1.9166      1.00000
      5      -1.0631      1.00000
      6      -0.5162      1.00000
      7       0.5911      1.00000
      8       2.1860      1.00000
      9       2.5967      1.00001
     10       4.6597     -0.00000
     11       4.8752     -0.00000
     12       7.1638     -0.00000
     13       7.6291     -0.00000
     14       9.7776      0.00000
     15       9.9899      0.00000
     16      10.4422      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6499      1.00000
      2      -3.7056      1.00000
      3      -2.3324      1.00000
      4      -1.9166      1.00000
      5      -1.0631      1.00000
      6      -0.5162      1.00000
      7       0.5911      1.00000
      8       2.1860      1.00000
      9       2.5967      1.00001
     10       4.6597     -0.00000
     11       4.8752     -0.00000
     12       7.1638     -0.00000
     13       7.6291     -0.00000
     14       9.7775      0.00000
     15       9.9894      0.00000
     16      10.5015      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1195      1.00000
      2      -9.1875      1.00000
      3      -7.8152      1.00000
      4      -5.9410      1.00000
      5      -3.4871      1.00000
      6      -0.7540      1.00000
      7       2.4954      1.00000
      8       5.3103     -0.00000
      9       5.9757     -0.00000
     10       8.4881     -0.00000
     11       8.5516     -0.00000
     12      11.0060      0.00000
     13      11.0416      0.00000
     14      11.5433      0.00000
     15      11.6932      0.00000
     16      12.5615      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1195      1.00000
      2      -9.1875      1.00000
      3      -7.8152      1.00000
      4      -5.9410      1.00000
      5      -3.4871      1.00000
      6      -0.7540      1.00000
      7       2.4954      1.00000
      8       5.3103     -0.00000
      9       5.9757     -0.00000
     10       8.4881     -0.00000
     11       8.5516     -0.00000
     12      11.0060      0.00000
     13      11.0416      0.00000
     14      11.5433      0.00000
     15      11.6931      0.00000
     16      12.5688      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1195      1.00000
      2      -9.1875      1.00000
      3      -7.8152      1.00000
      4      -5.9410      1.00000
      5      -3.4871      1.00000
      6      -0.7540      1.00000
      7       2.4954      1.00000
      8       5.3103     -0.00000
      9       5.9757     -0.00000
     10       8.4881     -0.00000
     11       8.5516     -0.00000
     12      11.0060      0.00000
     13      11.0416      0.00000
     14      11.5433      0.00000
     15      11.6932      0.00000
     16      12.5449      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1279      1.00000
      2      -8.1934      1.00000
      3      -6.8158      1.00000
      4      -4.9367      1.00000
      5      -2.4697      1.00000
      6       0.2362      1.00000
      7       3.4236      0.01780
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3079     -0.00000
     11       7.9232     -0.00000
     12       8.9741      0.00000
     13       9.1721      0.00000
     14       9.5884      0.00000
     15       9.8198      0.00000
     16      10.2670      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1279      1.00000
      2      -8.1934      1.00000
      3      -6.8158      1.00000
      4      -4.9367      1.00000
      5      -2.4697      1.00000
      6       0.2362      1.00000
      7       3.4236      0.01780
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3079     -0.00000
     11       7.9232     -0.00000
     12       8.9741      0.00000
     13       9.1721      0.00000
     14       9.5884      0.00000
     15       9.8198      0.00000
     16      10.2672      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1279      1.00000
      2      -8.1934      1.00000
      3      -6.8158      1.00000
      4      -4.9367      1.00000
      5      -2.4697      1.00000
      6       0.2362      1.00000
      7       3.4236      0.01780
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3079     -0.00000
     11       7.9232     -0.00000
     12       8.9741      0.00000
     13       9.1721      0.00000
     14       9.5884      0.00000
     15       9.8198      0.00000
     16      10.2663      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1279      1.00000
      2      -8.1934      1.00000
      3      -6.8158      1.00000
      4      -4.9367      1.00000
      5      -2.4697      1.00000
      6       0.2362      1.00000
      7       3.4236      0.01780
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3079     -0.00000
     11       7.9232     -0.00000
     12       8.9741      0.00000
     13       9.1721      0.00000
     14       9.5884      0.00000
     15       9.8198      0.00000
     16      10.2662      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1279      1.00000
      2      -8.1934      1.00000
      3      -6.8158      1.00000
      4      -4.9367      1.00000
      5      -2.4697      1.00000
      6       0.2362      1.00000
      7       3.4236      0.01780
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3079     -0.00000
     11       7.9232     -0.00000
     12       8.9741      0.00000
     13       9.1721      0.00000
     14       9.5884      0.00000
     15       9.8198      0.00000
     16      10.2661      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1279      1.00000
      2      -8.1934      1.00000
      3      -6.8158      1.00000
      4      -4.9367      1.00000
      5      -2.4697      1.00000
      6       0.2362      1.00000
      7       3.4236      0.01780
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3079     -0.00000
     11       7.9232     -0.00000
     12       8.9741      0.00000
     13       9.1721      0.00000
     14       9.5884      0.00000
     15       9.8198      0.00000
     16      10.2661      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6384      1.00000
      2      -6.6995      1.00000
      3      -5.3150      1.00000
      4      -3.4345      1.00000
      5      -0.9739      1.00000
      6       1.6261      1.00000
      7       3.2080      0.74631
      8       4.2290     -0.00000
      9       5.1247     -0.00000
     10       5.6165     -0.00000
     11       7.1763     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5129     -0.00000
     15       9.0361      0.00000
     16       9.6372      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6384      1.00000
      2      -6.6995      1.00000
      3      -5.3150      1.00000
      4      -3.4345      1.00000
      5      -0.9739      1.00000
      6       1.6261      1.00000
      7       3.2080      0.74631
      8       4.2290     -0.00000
      9       5.1247     -0.00000
     10       5.6165     -0.00000
     11       7.1763     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5129     -0.00000
     15       9.0361      0.00000
     16       9.6374      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6384      1.00000
      2      -6.6995      1.00000
      3      -5.3150      1.00000
      4      -3.4345      1.00000
      5      -0.9739      1.00000
      6       1.6261      1.00000
      7       3.2080      0.74631
      8       4.2290     -0.00000
      9       5.1247     -0.00000
     10       5.6165     -0.00000
     11       7.1763     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5129     -0.00000
     15       9.0361      0.00000
     16       9.6372      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6384      1.00000
      2      -6.6995      1.00000
      3      -5.3150      1.00000
      4      -3.4345      1.00000
      5      -0.9739      1.00000
      6       1.6261      1.00000
      7       3.2080      0.74631
      8       4.2290     -0.00000
      9       5.1247     -0.00000
     10       5.6165     -0.00000
     11       7.1763     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5129     -0.00000
     15       9.0361      0.00000
     16       9.6372      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6384      1.00000
      2      -6.6995      1.00000
      3      -5.3150      1.00000
      4      -3.4345      1.00000
      5      -0.9739      1.00000
      6       1.6261      1.00000
      7       3.2080      0.74631
      8       4.2290     -0.00000
      9       5.1247     -0.00000
     10       5.6165     -0.00000
     11       7.1763     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5129     -0.00000
     15       9.0361      0.00000
     16       9.6372      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6384      1.00000
      2      -6.6995      1.00000
      3      -5.3150      1.00000
      4      -3.4345      1.00000
      5      -0.9739      1.00000
      6       1.6261      1.00000
      7       3.2080      0.74631
      8       4.2290     -0.00000
      9       5.1247     -0.00000
     10       5.6165     -0.00000
     11       7.1763     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5129     -0.00000
     15       9.0361      0.00000
     16       9.6372      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6467      1.00000
      2      -4.7031      1.00000
      3      -3.3165      1.00000
      4      -1.4728      1.00000
      5      -0.2236      1.00000
      6       0.4740      1.00000
      7       1.3360      1.00000
      8       2.4221      1.00000
      9       3.7924     -0.00068
     10       4.1121     -0.00000
     11       6.2511     -0.00000
     12       6.7071     -0.00000
     13       7.7279     -0.00000
     14       8.4589     -0.00000
     15       8.9331      0.00000
     16       9.4025      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6467      1.00000
      2      -4.7031      1.00000
      3      -3.3165      1.00000
      4      -1.4728      1.00000
      5      -0.2236      1.00000
      6       0.4740      1.00000
      7       1.3360      1.00000
      8       2.4221      1.00000
      9       3.7924     -0.00068
     10       4.1121     -0.00000
     11       6.2511     -0.00000
     12       6.7071     -0.00000
     13       7.7279     -0.00000
     14       8.4589     -0.00000
     15       8.9331      0.00000
     16       9.6103      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6467      1.00000
      2      -4.7031      1.00000
      3      -3.3165      1.00000
      4      -1.4728      1.00000
      5      -0.2236      1.00000
      6       0.4740      1.00000
      7       1.3360      1.00000
      8       2.4221      1.00000
      9       3.7924     -0.00068
     10       4.1121     -0.00000
     11       6.2511     -0.00000
     12       6.7071     -0.00000
     13       7.7279     -0.00000
     14       8.4589     -0.00000
     15       8.9331      0.00000
     16       9.3996      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6467      1.00000
      2      -4.7031      1.00000
      3      -3.3165      1.00000
      4      -1.4728      1.00000
      5      -0.2236      1.00000
      6       0.4740      1.00000
      7       1.3360      1.00000
      8       2.4221      1.00000
      9       3.7924     -0.00068
     10       4.1121     -0.00000
     11       6.2511     -0.00000
     12       6.7071     -0.00000
     13       7.7279     -0.00000
     14       8.4589     -0.00000
     15       8.9331      0.00000
     16       9.3994      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6467      1.00000
      2      -4.7031      1.00000
      3      -3.3165      1.00000
      4      -1.4728      1.00000
      5      -0.2236      1.00000
      6       0.4740      1.00000
      7       1.3360      1.00000
      8       2.4221      1.00000
      9       3.7924     -0.00068
     10       4.1121     -0.00000
     11       6.2511     -0.00000
     12       6.7071     -0.00000
     13       7.7279     -0.00000
     14       8.4589     -0.00000
     15       8.9331      0.00000
     16       9.4035      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6467      1.00000
      2      -4.7031      1.00000
      3      -3.3165      1.00000
      4      -1.4728      1.00000
      5      -0.2236      1.00000
      6       0.4740      1.00000
      7       1.3360      1.00000
      8       2.4221      1.00000
      9       3.7924     -0.00068
     10       4.1121     -0.00000
     11       6.2511     -0.00000
     12       6.7071     -0.00000
     13       7.7279     -0.00000
     14       8.4589     -0.00000
     15       8.9331      0.00000
     16       9.5734      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1684      1.00000
      2      -3.1388      1.00000
      3      -2.2246      1.00000
      4      -2.2122      1.00000
      5      -1.0747      1.00000
      6      -0.6797      1.00000
      7       0.8421      1.00000
      8       1.6004      1.00000
      9       3.5849     -0.02413
     10       3.7326     -0.00253
     11       5.8346     -0.00000
     12       6.2188     -0.00000
     13       7.3994     -0.00000
     14       8.1803     -0.00000
     15       8.9989      0.00000
     16       9.2888      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1684      1.00000
      2      -3.1388      1.00000
      3      -2.2246      1.00000
      4      -2.2122      1.00000
      5      -1.0747      1.00000
      6      -0.6797      1.00000
      7       0.8421      1.00000
      8       1.6004      1.00000
      9       3.5849     -0.02413
     10       3.7326     -0.00253
     11       5.8346     -0.00000
     12       6.2188     -0.00000
     13       7.3994     -0.00000
     14       8.1803     -0.00000
     15       8.9989      0.00000
     16       9.2888      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1684      1.00000
      2      -3.1388      1.00000
      3      -2.2246      1.00000
      4      -2.2122      1.00000
      5      -1.0747      1.00000
      6      -0.6797      1.00000
      7       0.8421      1.00000
      8       1.6004      1.00000
      9       3.5849     -0.02413
     10       3.7326     -0.00253
     11       5.8346     -0.00000
     12       6.2188     -0.00000
     13       7.3994     -0.00000
     14       8.1803     -0.00000
     15       8.9989      0.00000
     16       9.2886      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8867      1.00000
      2      -6.9488      1.00000
      3      -5.5653      1.00000
      4      -3.6844      1.00000
      5      -1.2172      1.00000
      6       1.4358      1.00000
      7       4.3264     -0.00000
      8       5.4881     -0.00000
      9       5.8768     -0.00000
     10       6.5014     -0.00000
     11       6.7975     -0.00000
     12       7.3100     -0.00000
     13       7.7831     -0.00000
     14       7.8895     -0.00000
     15       8.0289     -0.00000
     16       9.5316      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8867      1.00000
      2      -6.9488      1.00000
      3      -5.5653      1.00000
      4      -3.6844      1.00000
      5      -1.2172      1.00000
      6       1.4358      1.00000
      7       4.3264     -0.00000
      8       5.4881     -0.00000
      9       5.8768     -0.00000
     10       6.5014     -0.00000
     11       6.7975     -0.00000
     12       7.3100     -0.00000
     13       7.7831     -0.00000
     14       7.8895     -0.00000
     15       8.0289     -0.00000
     16       9.5261      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8867      1.00000
      2      -6.9488      1.00000
      3      -5.5653      1.00000
      4      -3.6844      1.00000
      5      -1.2172      1.00000
      6       1.4358      1.00000
      7       4.3264     -0.00000
      8       5.4881     -0.00000
      9       5.8768     -0.00000
     10       6.5014     -0.00000
     11       6.7975     -0.00000
     12       7.3100     -0.00000
     13       7.7831     -0.00000
     14       7.8895     -0.00000
     15       8.0289     -0.00000
     16       9.4281      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2026      1.00000
      3      -3.8142      1.00000
      4      -1.9477      1.00000
      5       0.4322      1.00000
      6       1.9466      1.00000
      7       2.7865      1.00168
      8       3.5252     -0.03502
      9       4.4470     -0.00000
     10       4.6349     -0.00000
     11       5.5027     -0.00000
     12       6.0795     -0.00000
     13       6.6403     -0.00000
     14       7.1716     -0.00000
     15       8.4603     -0.00000
     16       8.8269      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2026      1.00000
      3      -3.8142      1.00000
      4      -1.9477      1.00000
      5       0.4322      1.00000
      6       1.9466      1.00000
      7       2.7865      1.00168
      8       3.5252     -0.03502
      9       4.4470     -0.00000
     10       4.6349     -0.00000
     11       5.5027     -0.00000
     12       6.0795     -0.00000
     13       6.6403     -0.00000
     14       7.1716     -0.00000
     15       8.4651     -0.00000
     16       8.8416      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2026      1.00000
      3      -3.8142      1.00000
      4      -1.9477      1.00000
      5       0.4322      1.00000
      6       1.9466      1.00000
      7       2.7865      1.00168
      8       3.5252     -0.03502
      9       4.4470     -0.00000
     10       4.6349     -0.00000
     11       5.5027     -0.00000
     12       6.0795     -0.00000
     13       6.6403     -0.00000
     14       7.1716     -0.00000
     15       8.4629     -0.00000
     16       8.8370      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2026      1.00000
      3      -3.8142      1.00000
      4      -1.9477      1.00000
      5       0.4322      1.00000
      6       1.9466      1.00000
      7       2.7865      1.00168
      8       3.5252     -0.03502
      9       4.4470     -0.00000
     10       4.6349     -0.00000
     11       5.5027     -0.00000
     12       6.0795     -0.00000
     13       6.6403     -0.00000
     14       7.1716     -0.00000
     15       8.4602     -0.00000
     16       8.8261      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2026      1.00000
      3      -3.8142      1.00000
      4      -1.9477      1.00000
      5       0.4322      1.00000
      6       1.9466      1.00000
      7       2.7865      1.00168
      8       3.5252     -0.03502
      9       4.4470     -0.00000
     10       4.6349     -0.00000
     11       5.5027     -0.00000
     12       6.0795     -0.00000
     13       6.6403     -0.00000
     14       7.1716     -0.00000
     15       8.4611     -0.00000
     16       8.8925      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2026      1.00000
      3      -3.8142      1.00000
      4      -1.9477      1.00000
      5       0.4322      1.00000
      6       1.9466      1.00000
      7       2.7865      1.00168
      8       3.5252     -0.03502
      9       4.4470     -0.00000
     10       4.6349     -0.00000
     11       5.5027     -0.00000
     12       6.0795     -0.00000
     13       6.6403     -0.00000
     14       7.1716     -0.00000
     15       8.4605     -0.00000
     16       8.8263      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -2.9580      1.00000
      3      -1.5901      1.00000
      4      -1.1652      1.00000
      5      -0.3306      1.00000
      6       0.2009      1.00000
      7       1.3175      1.00000
      8       2.8104      1.00276
      9       3.1882      0.81438
     10       4.1146     -0.00000
     11       4.8270     -0.00000
     12       5.6173     -0.00000
     13       5.8906     -0.00000
     14       6.7878     -0.00000
     15       7.9203     -0.00000
     16       8.2899     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -2.9580      1.00000
      3      -1.5901      1.00000
      4      -1.1652      1.00000
      5      -0.3306      1.00000
      6       0.2009      1.00000
      7       1.3175      1.00000
      8       2.8104      1.00276
      9       3.1882      0.81438
     10       4.1146     -0.00000
     11       4.8270     -0.00000
     12       5.6173     -0.00000
     13       5.8906     -0.00000
     14       6.7878     -0.00000
     15       7.9203     -0.00000
     16       8.3196     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -2.9580      1.00000
      3      -1.5901      1.00000
      4      -1.1652      1.00000
      5      -0.3306      1.00000
      6       0.2009      1.00000
      7       1.3175      1.00000
      8       2.8104      1.00276
      9       3.1882      0.81438
     10       4.1146     -0.00000
     11       4.8270     -0.00000
     12       5.6173     -0.00000
     13       5.8906     -0.00000
     14       6.7878     -0.00000
     15       7.9203     -0.00000
     16       8.2952     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -2.9580      1.00000
      3      -1.5901      1.00000
      4      -1.1652      1.00000
      5      -0.3306      1.00000
      6       0.2009      1.00000
      7       1.3175      1.00000
      8       2.8104      1.00276
      9       3.1882      0.81438
     10       4.1146     -0.00000
     11       4.8270     -0.00000
     12       5.6173     -0.00000
     13       5.8906     -0.00000
     14       6.7878     -0.00000
     15       7.9203     -0.00000
     16       8.3735     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -2.9580      1.00000
      3      -1.5901      1.00000
      4      -1.1652      1.00000
      5      -0.3306      1.00000
      6       0.2009      1.00000
      7       1.3175      1.00000
      8       2.8104      1.00276
      9       3.1882      0.81438
     10       4.1146     -0.00000
     11       4.8270     -0.00000
     12       5.6173     -0.00000
     13       5.8906     -0.00000
     14       6.7878     -0.00000
     15       7.9203     -0.00000
     16       8.3256     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8975      1.00000
      2      -2.9580      1.00000
      3      -1.5901      1.00000
      4      -1.1652      1.00000
      5      -0.3306      1.00000
      6       0.2009      1.00000
      7       1.3175      1.00000
      8       2.8104      1.00276
      9       3.1882      0.81439
     10       4.1146     -0.00000
     11       4.8270     -0.00000
     12       5.6173     -0.00000
     13       5.8906     -0.00000
     14       6.7878     -0.00000
     15       7.9211     -0.00000
     16       8.3235     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1455      1.00000
      2      -3.2060      1.00000
      3      -1.8263      1.00000
      4      -0.0414      1.00000
      5       1.2471      1.00000
      6       1.2581      1.00000
      7       1.7581      1.00000
      8       2.1838      1.00000
      9       2.9222      1.01704
     10       3.4456     -0.00736
     11       4.2075     -0.00000
     12       5.3050     -0.00000
     13       5.3723     -0.00000
     14       6.0359     -0.00000
     15       7.8567     -0.00000
     16       7.9145     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1455      1.00000
      2      -3.2060      1.00000
      3      -1.8263      1.00000
      4      -0.0414      1.00000
      5       1.2471      1.00000
      6       1.2581      1.00000
      7       1.7581      1.00000
      8       2.1838      1.00000
      9       2.9222      1.01704
     10       3.4456     -0.00736
     11       4.2075     -0.00000
     12       5.3050     -0.00000
     13       5.3723     -0.00000
     14       6.0359     -0.00000
     15       7.8541     -0.00000
     16       7.9140     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1455      1.00000
      2      -3.2060      1.00000
      3      -1.8263      1.00000
      4      -0.0414      1.00000
      5       1.2471      1.00000
      6       1.2581      1.00000
      7       1.7581      1.00000
      8       2.1838      1.00000
      9       2.9222      1.01704
     10       3.4456     -0.00736
     11       4.2075     -0.00000
     12       5.3050     -0.00000
     13       5.3723     -0.00000
     14       6.0359     -0.00000
     15       7.8566     -0.00000
     16       7.9139     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6682      1.00000
      2      -1.6359      1.00000
      3      -0.7512      1.00000
      4      -0.7232      1.00000
      5       0.3753      1.00000
      6       0.7461      1.00000
      7       1.0470      1.00000
      8       1.7851      1.00000
      9       2.3355      1.00000
     10       2.6006      1.00001
     11       3.9190     -0.00002
     12       5.2048     -0.00000
     13       5.4251     -0.00000
     14       5.6166     -0.00000
     15       7.3050     -0.00000
     16       7.6487     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6682      1.00000
      2      -1.6359      1.00000
      3      -0.7512      1.00000
      4      -0.7232      1.00000
      5       0.3753      1.00000
      6       0.7461      1.00000
      7       1.0470      1.00000
      8       1.7851      1.00000
      9       2.3355      1.00000
     10       2.6006      1.00001
     11       3.9190     -0.00002
     12       5.2048     -0.00000
     13       5.4251     -0.00000
     14       5.6166     -0.00000
     15       7.3050     -0.00000
     16       7.6305     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6682      1.00000
      2      -1.6359      1.00000
      3      -0.7512      1.00000
      4      -0.7232      1.00000
      5       0.3753      1.00000
      6       0.7461      1.00000
      7       1.0470      1.00000
      8       1.7851      1.00000
      9       2.3355      1.00000
     10       2.6006      1.00001
     11       3.9190     -0.00002
     12       5.2048     -0.00000
     13       5.4251     -0.00000
     14       5.6166     -0.00000
     15       7.3050     -0.00000
     16       7.6330     -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
116.314 -62.123   0.000  -0.066  -0.000  -0.000  -0.025   0.000
-62.123  33.181  -0.000   0.026   0.000   0.000   0.015  -0.000
  0.000  -0.000   2.118  -0.000  -0.000  -0.328   0.000   0.000
 -0.066   0.026  -0.000   1.654   0.000   0.000  -0.254  -0.000
 -0.000   0.000  -0.000   0.000   2.118   0.000  -0.000  -0.328
 -0.000   0.000  -0.328   0.000   0.000   0.051  -0.000  -0.000
 -0.025   0.015   0.000  -0.254  -0.000  -0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.328  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -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      0.0009: real time      0.0009
    FORHF :  cpu time    197.8301: real time    198.5662
    FORNL :  cpu time      0.0782: real time      0.0784
    FORCOR:  cpu time      1.1807: real time      1.1835
    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
 -----------------------------------------------------------------------------------------------
   -.443E-05 0.797E-06 0.183E+03   0.505E-13 0.258E-13 -.182E+03   0.488E-05 -.176E-05 -.124E+01
   0.202E-06 -.105E-05 0.914E+02   -.447E-14 0.424E-14 -.915E+02   -.867E-06 0.174E-05 0.354E+00
   -.452E-05 -.515E-05 0.195E+00   -.143E-12 -.823E-13 -.101E+00   0.691E-05 0.654E-05 -.175E+00
   0.428E-06 -.197E-05 -.929E+02   0.139E-12 0.803E-13 0.929E+02   -.988E-06 0.318E-05 0.526E-01
   -.697E-05 0.602E-06 -.182E+03   -.381E-13 -.246E-13 0.181E+03   0.758E-05 -.165E-05 0.977E+00
 -----------------------------------------------------------------------------------------------
   -.160E-04 -.709E-05 0.490E-01   0.439E-14 0.346E-14 0.284E-13   0.175E-04 0.805E-05 -.330E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000001     -0.094496
      0.00000      0.00000      2.33311        -0.000001      0.000000      0.190371
      1.42873      0.82488      4.66621         0.000001      0.000001     -0.079709
      2.85746      1.64976      6.96753        -0.000001      0.000001     -0.001005
      0.00000      0.00000      9.34949         0.000000     -0.000001     -0.015161
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000001      0.015289


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88666651 eV

  energy  without entropy=      -13.88591071  energy(sigma->0) =      -13.88641458
 
 d Force =-0.2567894E-09[-0.521E-09, 0.718E-11]  d Energy =-0.4988884E-06 0.499E-06
 d Force = 0.2983751E-06[ 0.298E-06, 0.298E-06]  d Ewald  = 0.2983764E-06-0.136E-11


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


    POTLOK:  cpu time      1.1917: real time      1.1945


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




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


    WAVPRE:  cpu time      0.0034: real time      0.0604
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0514: real time      0.0515
    POTLOK:  cpu time      1.1956: real time      1.1984
    EDDIAG:  cpu time    257.2661: real time    258.2703
    CHARGE:  cpu time      0.1100: real time      0.1104
 writing wavefunctions
     LOOP+:  cpu time   3035.6705: real time   3047.8603


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


    POTLOK:  cpu time      0.4181: real time      0.4195
    SETDIJ:  cpu time      0.7684: real time      0.7698
    TRIAL :  cpu time    256.5155: real time    257.5128
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1110: real time      0.1114
    --------------------------------------------
      LOOP:  cpu time    257.8202: real time    258.8861

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6698159E-03  (-0.3052145E-02)
 number of electron      15.0000000 magnetization      -0.0000000
 augmentation part       -0.0011406 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45375038
  -Hartree energ DENC   =      -705.07464258
  -exchange      EXHF   =        33.32128028
  -V(xc)+E(xc)   XCENC  =       -83.53634419
  PAW double counting   =    101718.45459761  -101617.50103517
  entropy T*S    EENTRO =        -0.00076927
  eigenvalues    EBANDS =       -34.58423439
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88598670 eV

  energy without entropy =      -13.88521743  energy(sigma->0) =      -13.88573027
  exchange ACFDT corr.  =        -0.00325170  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4214: real time      0.4228
    SETDIJ:  cpu time      0.7700: real time      0.7714
    TRIAL :  cpu time    256.7344: real time    257.7333
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1103: real time      0.1107
    --------------------------------------------
      LOOP:  cpu time    258.0389: real time    259.0409

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3772456E-03  (-0.2767892E-02)
 number of electron      15.0000000 magnetization      -0.0000000
 augmentation part       -0.0011411 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45375038
  -Hartree energ DENC   =      -705.04200928
  -exchange      EXHF   =        33.32110476
  -V(xc)+E(xc)   XCENC  =       -83.53638253
  PAW double counting   =    101717.26458730  -101616.31103413
  entropy T*S    EENTRO =        -0.00075033
  eigenvalues    EBANDS =       -34.61624095
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88560945 eV

  energy without entropy =      -13.88485912  energy(sigma->0) =      -13.88535934
  exchange ACFDT corr.  =        -0.00326473  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4212: real time      0.4226
    SETDIJ:  cpu time      0.7693: real time      0.7706
    TRIAL :  cpu time    256.1897: real time    257.1889
    CORREC:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      0.1102: real time      0.1106
    --------------------------------------------
      LOOP:  cpu time    257.4931: real time    258.4955

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9567881E-03  (-0.9023672E-05)
 number of electron      15.0000000 magnetization       0.0000000
 augmentation part       -0.0011411 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45375038
  -Hartree energ DENC   =      -705.06597796
  -exchange      EXHF   =        33.32123382
  -V(xc)+E(xc)   XCENC  =       -83.53635234
  PAW double counting   =    101717.90995884  -101616.95638604
  entropy T*S    EENTRO =        -0.00075046
  eigenvalues    EBANDS =       -34.59342685
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88656624 eV

  energy without entropy =      -13.88581579  energy(sigma->0) =      -13.88631609
  exchange ACFDT corr.  =        -0.00325475  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4213: real time      0.4227
    SETDIJ:  cpu time      0.7703: real time      0.7716
    TRIAL :  cpu time    256.9399: real time    257.9367
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1100: real time      0.1104
    --------------------------------------------
      LOOP:  cpu time    258.2441: real time    259.2441

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8661711E-05  (-0.4191658E-03)
 number of electron      15.0000000 magnetization       0.0000001
 augmentation part       -0.0011410 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45375038
  -Hartree energ DENC   =      -705.06590046
  -exchange      EXHF   =        33.32123339
  -V(xc)+E(xc)   XCENC  =       -83.53635215
  PAW double counting   =    101717.85350069  -101616.89993076
  entropy T*S    EENTRO =        -0.00076053
  eigenvalues    EBANDS =       -34.59350980
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88657490 eV

  energy without entropy =      -13.88581438  energy(sigma->0) =      -13.88632139
  exchange ACFDT corr.  =        -0.00325535  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4231: real time      0.4245
    SETDIJ:  cpu time      0.7665: real time      0.7678
    TRIAL :  cpu time    257.3130: real time    258.3166
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1114: real time      0.1118
    --------------------------------------------
      LOOP:  cpu time    258.6166: real time    259.6234

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5586190E-04  (-0.3893762E-03)
 number of electron      15.0000000 magnetization       0.0000001
 augmentation part       -0.0011411 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45375038
  -Hartree energ DENC   =      -705.05292666
  -exchange      EXHF   =        33.32116307
  -V(xc)+E(xc)   XCENC  =       -83.53636878
  PAW double counting   =    101717.47059565  -101616.51703008
  entropy T*S    EENTRO =        -0.00075328
  eigenvalues    EBANDS =       -34.60632634
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88651904 eV

  energy without entropy =      -13.88576576  energy(sigma->0) =      -13.88626795
  exchange ACFDT corr.  =        -0.00326030  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4220: real time      0.4234
    SETDIJ:  cpu time      0.7700: real time      0.7713
    TRIAL :  cpu time    256.2734: real time    257.2741
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1107: real time      0.1111
    --------------------------------------------
      LOOP:  cpu time    257.5787: real time    258.5826

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1339899E-03  (-0.1714950E-05)
 number of electron      15.0000000 magnetization       0.0000001
 augmentation part       -0.0011411 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45375038
  -Hartree energ DENC   =      -705.06212282
  -exchange      EXHF   =        33.32121245
  -V(xc)+E(xc)   XCENC  =       -83.53635729
  PAW double counting   =    101717.72467862  -101616.77111407
  entropy T*S    EENTRO =        -0.00075342
  eigenvalues    EBANDS =       -34.59733128
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88665303 eV

  energy without entropy =      -13.88589961  energy(sigma->0) =      -13.88640189
  exchange ACFDT corr.  =        -0.00325673  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4215: real time      0.4229
    SETDIJ:  cpu time      0.7693: real time      0.7707
    TRIAL :  cpu time    256.6009: real time    257.6043
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1103: real time      0.1107
    --------------------------------------------
      LOOP:  cpu time    257.9045: real time    258.9112

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1652999E-05  (-0.5840602E-04)
 number of electron      15.0000000 magnetization       0.0000001
 augmentation part       -0.0011410 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45375038
  -Hartree energ DENC   =      -705.06199186
  -exchange      EXHF   =        33.32121142
  -V(xc)+E(xc)   XCENC  =       -83.53635765
  PAW double counting   =    101717.71700704  -101616.76344167
  entropy T*S    EENTRO =        -0.00075724
  eigenvalues    EBANDS =       -34.59746317
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88665468 eV

  energy without entropy =      -13.88589744  energy(sigma->0) =      -13.88640227
  exchange ACFDT corr.  =        -0.00325679  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4216: real time      0.4230
    SETDIJ:  cpu time      0.7689: real time      0.7702
    TRIAL :  cpu time    256.4105: real time    257.4082
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1100: real time      0.1104
    --------------------------------------------
      LOOP:  cpu time    257.7136: real time    258.7145

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8000651E-05  (-0.5486742E-04)
 number of electron      15.0000000 magnetization       0.0000001
 augmentation part       -0.0011410 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45375038
  -Hartree energ DENC   =      -705.05715959
  -exchange      EXHF   =        33.32118495
  -V(xc)+E(xc)   XCENC  =       -83.53636437
  PAW double counting   =    101717.59250247  -101616.63892585
  entropy T*S    EENTRO =        -0.00075453
  eigenvalues    EBANDS =       -34.60226169
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88664668 eV

  energy without entropy =      -13.88589216  energy(sigma->0) =      -13.88639517
  exchange ACFDT corr.  =        -0.00325866  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4227: real time      0.4241
    SETDIJ:  cpu time      0.7655: real time      0.7669
    TRIAL :  cpu time    256.5345: real time    257.5344
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1100: real time      0.1104
    --------------------------------------------
      LOOP:  cpu time    257.8353: real time    258.8385

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1881787E-04  (-0.3121391E-06)
 number of electron      15.0000000 magnetization       0.0000001
 augmentation part       -0.0011410 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45375038
  -Hartree energ DENC   =      -705.06080747
  -exchange      EXHF   =        33.32120516
  -V(xc)+E(xc)   XCENC  =       -83.53635941
  PAW double counting   =    101717.76866381  -101616.81509334
  entropy T*S    EENTRO =        -0.00075464
  eigenvalues    EBANDS =       -34.59865435
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88666550 eV

  energy without entropy =      -13.88591086  energy(sigma->0) =      -13.88641395
  exchange ACFDT corr.  =        -0.00325732  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4217: real time      0.4231
    SETDIJ:  cpu time      0.7686: real time      0.7700
    TRIAL :  cpu time    256.8493: real time    257.8447
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    256.8099: real time    257.8181
    CHARGE:  cpu time      0.1098: real time      0.1102
    --------------------------------------------
      LOOP:  cpu time    514.9621: real time    516.9689

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2971989E-06  (-0.8137060E-05)
 number of electron      15.0000000 magnetization       0.0000001
 augmentation part       -0.0011409 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.45375038
  -Hartree energ DENC   =      -705.06074253
  -exchange      EXHF   =        33.32119572
  -V(xc)+E(xc)   XCENC  =       -83.53635938
  PAW double counting   =    101717.85014398  -101616.89657306
  entropy T*S    EENTRO =        -0.00075611
  eigenvalues    EBANDS =       -34.59872022
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88666580 eV

  energy without entropy =      -13.88590969  energy(sigma->0) =      -13.88641376
  exchange ACFDT corr.  =        -0.00325737  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1013


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7824       2 -69.6956       3 -69.7646       4 -69.7127       5 -69.8354
 
 
 
 E-fermi :   3.2694     XC(G=0):  -5.1132     alpha+bet : -8.9779

 Fermi energy:         3.2694290297

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8624      1.00000
      2      -9.9319      1.00000
      3      -8.5650      1.00000
      4      -6.6949      1.00000
      5      -4.2557      1.00000
      6      -1.5050      1.00000
      7       1.7448      1.00000
      8       4.6668     -0.00000
      9       5.3560     -0.00000
     10       7.9085     -0.00000
     11       8.0012     -0.00000
     12      11.8868      0.00000
     13      12.2013      0.00000
     14      16.0783      0.00000
     15      16.1004      0.00000
     16      16.1036      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6147      1.00000
      2      -9.6836      1.00000
      3      -8.3154      1.00000
      4      -6.4435      1.00000
      5      -3.9990      1.00000
      6      -1.2541      1.00000
      7       1.9992      1.00000
      8       4.8848     -0.00000
      9       5.5637     -0.00000
     10       8.1081     -0.00000
     11       8.1969     -0.00000
     12      12.0258      0.00000
     13      12.3031      0.00000
     14      12.8442      0.00000
     15      13.6107      0.00000
     16      14.1996      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6147      1.00000
      2      -9.6836      1.00000
      3      -8.3154      1.00000
      4      -6.4435      1.00000
      5      -3.9990      1.00000
      6      -1.2541      1.00000
      7       1.9992      1.00000
      8       4.8848     -0.00000
      9       5.5637     -0.00000
     10       8.1081     -0.00000
     11       8.1969     -0.00000
     12      12.0258      0.00000
     13      12.3031      0.00000
     14      12.8442      0.00000
     15      13.6107      0.00000
     16      14.2046      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6147      1.00000
      2      -9.6836      1.00000
      3      -8.3154      1.00000
      4      -6.4435      1.00000
      5      -3.9990      1.00000
      6      -1.2541      1.00000
      7       1.9992      1.00000
      8       4.8848     -0.00000
      9       5.5637     -0.00000
     10       8.1081     -0.00000
     11       8.1969     -0.00000
     12      12.0258      0.00000
     13      12.3031      0.00000
     14      12.8442      0.00000
     15      13.6107      0.00000
     16      14.3434      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8713      1.00000
      2      -8.9384      1.00000
      3      -7.5663      1.00000
      4      -5.6896      1.00000
      5      -3.2317      1.00000
      6      -0.5049      1.00000
      7       2.7355      1.00053
      8       5.5098     -0.00000
      9       6.1777     -0.00000
     10       8.3972     -0.00000
     11       8.7438      0.00000
     12       9.2869      0.00000
     13       9.7412      0.00000
     14      10.8148      0.00000
     15      12.2883      0.00000
     16      12.6296      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8713      1.00000
      2      -8.9384      1.00000
      3      -7.5663      1.00000
      4      -5.6896      1.00000
      5      -3.2317      1.00000
      6      -0.5049      1.00000
      7       2.7355      1.00053
      8       5.5098     -0.00000
      9       6.1777     -0.00000
     10       8.3972     -0.00000
     11       8.7438      0.00000
     12       9.2869      0.00000
     13       9.7412      0.00000
     14      10.8148      0.00000
     15      12.3192      0.00000
     16      12.6313      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8713      1.00000
      2      -8.9384      1.00000
      3      -7.5663      1.00000
      4      -5.6896      1.00000
      5      -3.2317      1.00000
      6      -0.5049      1.00000
      7       2.7355      1.00053
      8       5.5098     -0.00000
      9       6.1777     -0.00000
     10       8.3972     -0.00000
     11       8.7438      0.00000
     12       9.2869      0.00000
     13       9.7412      0.00000
     14      10.8148      0.00000
     15      12.2882      0.00000
     16      12.6293      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6315      1.00000
      2      -7.6951      1.00000
      3      -6.3167      1.00000
      4      -4.4348      1.00000
      5      -1.9654      1.00000
      6       0.7181      1.00000
      7       3.7485     -0.00182
      8       5.0381     -0.00000
      9       5.9736     -0.00000
     10       6.7149     -0.00000
     11       7.1839     -0.00000
     12       7.3334     -0.00000
     13       8.8196      0.00000
     14       9.7179      0.00000
     15       9.9618      0.00000
     16      10.9045      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6315      1.00000
      2      -7.6951      1.00000
      3      -6.3167      1.00000
      4      -4.4348      1.00000
      5      -1.9654      1.00000
      6       0.7181      1.00000
      7       3.7485     -0.00182
      8       5.0381     -0.00000
      9       5.9736     -0.00000
     10       6.7149     -0.00000
     11       7.1839     -0.00000
     12       7.3334     -0.00000
     13       8.8196      0.00000
     14       9.7179      0.00000
     15       9.9618      0.00000
     16      10.8687      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6315      1.00000
      2      -7.6951      1.00000
      3      -6.3167      1.00000
      4      -4.4348      1.00000
      5      -1.9654      1.00000
      6       0.7181      1.00000
      7       3.7485     -0.00182
      8       5.0381     -0.00000
      9       5.9736     -0.00000
     10       6.7149     -0.00000
     11       7.1839     -0.00000
     12       7.3334     -0.00000
     13       8.8196      0.00000
     14       9.7179      0.00000
     15       9.9618      0.00000
     16      10.8687      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8922      1.00000
      2      -5.9506      1.00000
      3      -4.5654      1.00000
      4      -2.6888      1.00000
      5      -0.2820      1.00000
      6       1.2207      1.00000
      7       2.1082      1.00000
      8       2.8696      1.00797
      9       3.7830     -0.00084
     10       5.4808     -0.00000
     11       5.7053     -0.00000
     12       7.7211     -0.00000
     13       8.1955     -0.00000
     14       8.6818     -0.00000
     15       9.9681      0.00000
     16      10.8972      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8922      1.00000
      2      -5.9506      1.00000
      3      -4.5654      1.00000
      4      -2.6888      1.00000
      5      -0.2820      1.00000
      6       1.2207      1.00000
      7       2.1082      1.00000
      8       2.8696      1.00797
      9       3.7830     -0.00084
     10       5.4808     -0.00000
     11       5.7053     -0.00000
     12       7.7211     -0.00000
     13       8.1955     -0.00000
     14       8.6818     -0.00000
     15       9.9681      0.00000
     16      10.9266      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8922      1.00000
      2      -5.9506      1.00000
      3      -4.5654      1.00000
      4      -2.6888      1.00000
      5      -0.2820      1.00000
      6       1.2207      1.00000
      7       2.1082      1.00000
      8       2.8696      1.00797
      9       3.7830     -0.00084
     10       5.4808     -0.00000
     11       5.7053     -0.00000
     12       7.7211     -0.00000
     13       8.1955     -0.00000
     14       8.6818     -0.00000
     15       9.9681      0.00000
     16      10.8834      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6496      1.00000
      2      -3.7049      1.00000
      3      -2.3333      1.00000
      4      -1.9162      1.00000
      5      -1.0624      1.00000
      6      -0.5164      1.00000
      7       0.5903      1.00000
      8       2.1861      1.00000
      9       2.5967      1.00001
     10       4.6598     -0.00000
     11       4.8754     -0.00000
     12       7.1639     -0.00000
     13       7.6291     -0.00000
     14       9.7774      0.00000
     15       9.9894      0.00000
     16      10.4977      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6496      1.00000
      2      -3.7049      1.00000
      3      -2.3333      1.00000
      4      -1.9162      1.00000
      5      -1.0624      1.00000
      6      -0.5164      1.00000
      7       0.5903      1.00000
      8       2.1861      1.00000
      9       2.5967      1.00001
     10       4.6598     -0.00000
     11       4.8754     -0.00000
     12       7.1639     -0.00000
     13       7.6291     -0.00000
     14       9.7774      0.00000
     15       9.9895      0.00000
     16      10.5067      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6496      1.00000
      2      -3.7049      1.00000
      3      -2.3333      1.00000
      4      -1.9162      1.00000
      5      -1.0624      1.00000
      6      -0.5164      1.00000
      7       0.5903      1.00000
      8       2.1861      1.00000
      9       2.5967      1.00001
     10       4.6598     -0.00000
     11       4.8754     -0.00000
     12       7.1639     -0.00000
     13       7.6291     -0.00000
     14       9.7774      0.00000
     15       9.9893      0.00000
     16      10.5059      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1191      1.00000
      2      -9.1869      1.00000
      3      -7.8161      1.00000
      4      -5.9409      1.00000
      5      -3.4870      1.00000
      6      -0.7539      1.00000
      7       2.4954      1.00000
      8       5.3101     -0.00000
      9       5.9757     -0.00000
     10       8.4882     -0.00000
     11       8.5515     -0.00000
     12      11.0065      0.00000
     13      11.0418      0.00000
     14      11.5438      0.00000
     15      11.6942      0.00000
     16      12.5896      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1191      1.00000
      2      -9.1869      1.00000
      3      -7.8161      1.00000
      4      -5.9409      1.00000
      5      -3.4870      1.00000
      6      -0.7539      1.00000
      7       2.4954      1.00000
      8       5.3101     -0.00000
      9       5.9757     -0.00000
     10       8.4882     -0.00000
     11       8.5515     -0.00000
     12      11.0065      0.00000
     13      11.0418      0.00000
     14      11.5438      0.00000
     15      11.6942      0.00000
     16      12.5537      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1191      1.00000
      2      -9.1869      1.00000
      3      -7.8161      1.00000
      4      -5.9409      1.00000
      5      -3.4870      1.00000
      6      -0.7539      1.00000
      7       2.4954      1.00000
      8       5.3101     -0.00000
      9       5.9757     -0.00000
     10       8.4882     -0.00000
     11       8.5515     -0.00000
     12      11.0065      0.00000
     13      11.0418      0.00000
     14      11.5438      0.00000
     15      11.6944      0.00000
     16      12.5725      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1276      1.00000
      2      -8.1927      1.00000
      3      -6.8168      1.00000
      4      -4.9365      1.00000
      5      -2.4696      1.00000
      6       0.2363      1.00000
      7       3.4236      0.01780
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3082     -0.00000
     11       7.9239     -0.00000
     12       8.9739      0.00000
     13       9.1717      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2668      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1276      1.00000
      2      -8.1927      1.00000
      3      -6.8168      1.00000
      4      -4.9365      1.00000
      5      -2.4696      1.00000
      6       0.2363      1.00000
      7       3.4236      0.01780
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3082     -0.00000
     11       7.9239     -0.00000
     12       8.9739      0.00000
     13       9.1717      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2669      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1276      1.00000
      2      -8.1927      1.00000
      3      -6.8168      1.00000
      4      -4.9365      1.00000
      5      -2.4696      1.00000
      6       0.2363      1.00000
      7       3.4236      0.01780
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3082     -0.00000
     11       7.9239     -0.00000
     12       8.9739      0.00000
     13       9.1717      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2670      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1276      1.00000
      2      -8.1927      1.00000
      3      -6.8168      1.00000
      4      -4.9365      1.00000
      5      -2.4696      1.00000
      6       0.2363      1.00000
      7       3.4236      0.01780
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3082     -0.00000
     11       7.9239     -0.00000
     12       8.9739      0.00000
     13       9.1717      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2668      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1276      1.00000
      2      -8.1927      1.00000
      3      -6.8168      1.00000
      4      -4.9365      1.00000
      5      -2.4696      1.00000
      6       0.2363      1.00000
      7       3.4236      0.01780
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3082     -0.00000
     11       7.9239     -0.00000
     12       8.9739      0.00000
     13       9.1717      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2671      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1276      1.00000
      2      -8.1927      1.00000
      3      -6.8168      1.00000
      4      -4.9365      1.00000
      5      -2.4696      1.00000
      6       0.2363      1.00000
      7       3.4236      0.01780
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3082     -0.00000
     11       7.9239     -0.00000
     12       8.9739      0.00000
     13       9.1717      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2669      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6380      1.00000
      2      -6.6989      1.00000
      3      -5.3160      1.00000
      4      -3.4343      1.00000
      5      -0.9737      1.00000
      6       1.6263      1.00000
      7       3.2083      0.74631
      8       4.2298     -0.00000
      9       5.1246     -0.00000
     10       5.6156     -0.00000
     11       7.1764     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0365      0.00000
     16       9.6374      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6380      1.00000
      2      -6.6989      1.00000
      3      -5.3160      1.00000
      4      -3.4343      1.00000
      5      -0.9737      1.00000
      6       1.6263      1.00000
      7       3.2083      0.74630
      8       4.2298     -0.00000
      9       5.1246     -0.00000
     10       5.6156     -0.00000
     11       7.1764     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0365      0.00000
     16       9.6374      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6380      1.00000
      2      -6.6989      1.00000
      3      -5.3160      1.00000
      4      -3.4343      1.00000
      5      -0.9737      1.00000
      6       1.6263      1.00000
      7       3.2083      0.74631
      8       4.2298     -0.00000
      9       5.1246     -0.00000
     10       5.6156     -0.00000
     11       7.1764     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0365      0.00000
     16       9.6374      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6380      1.00000
      2      -6.6989      1.00000
      3      -5.3160      1.00000
      4      -3.4343      1.00000
      5      -0.9737      1.00000
      6       1.6263      1.00000
      7       3.2083      0.74631
      8       4.2298     -0.00000
      9       5.1246     -0.00000
     10       5.6156     -0.00000
     11       7.1764     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0365      0.00000
     16       9.6374      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6380      1.00000
      2      -6.6989      1.00000
      3      -5.3160      1.00000
      4      -3.4343      1.00000
      5      -0.9737      1.00000
      6       1.6263      1.00000
      7       3.2083      0.74631
      8       4.2298     -0.00000
      9       5.1246     -0.00000
     10       5.6156     -0.00000
     11       7.1764     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0365      0.00000
     16       9.6374      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6380      1.00000
      2      -6.6989      1.00000
      3      -5.3160      1.00000
      4      -3.4343      1.00000
      5      -0.9737      1.00000
      6       1.6263      1.00000
      7       3.2083      0.74630
      8       4.2298     -0.00000
      9       5.1246     -0.00000
     10       5.6156     -0.00000
     11       7.1764     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0365      0.00000
     16       9.6374      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6463      1.00000
      2      -4.7024      1.00000
      3      -3.3174      1.00000
      4      -1.4726      1.00000
      5      -0.2232      1.00000
      6       0.4745      1.00000
      7       1.3360      1.00000
      8       2.4214      1.00000
      9       3.7924     -0.00068
     10       4.1123     -0.00000
     11       6.2512     -0.00000
     12       6.7070     -0.00000
     13       7.7283     -0.00000
     14       8.4589     -0.00000
     15       8.9337      0.00000
     16       9.5720      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6463      1.00000
      2      -4.7024      1.00000
      3      -3.3174      1.00000
      4      -1.4726      1.00000
      5      -0.2232      1.00000
      6       0.4745      1.00000
      7       1.3360      1.00000
      8       2.4214      1.00000
      9       3.7923     -0.00068
     10       4.1123     -0.00000
     11       6.2512     -0.00000
     12       6.7070     -0.00000
     13       7.7283     -0.00000
     14       8.4588     -0.00000
     15       8.9359      0.00000
     16       9.6716      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6463      1.00000
      2      -4.7024      1.00000
      3      -3.3174      1.00000
      4      -1.4726      1.00000
      5      -0.2232      1.00000
      6       0.4745      1.00000
      7       1.3360      1.00000
      8       2.4214      1.00000
      9       3.7924     -0.00068
     10       4.1123     -0.00000
     11       6.2512     -0.00000
     12       6.7070     -0.00000
     13       7.7283     -0.00000
     14       8.4588     -0.00000
     15       8.9336      0.00000
     16       9.3996      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6463      1.00000
      2      -4.7024      1.00000
      3      -3.3174      1.00000
      4      -1.4726      1.00000
      5      -0.2232      1.00000
      6       0.4745      1.00000
      7       1.3360      1.00000
      8       2.4214      1.00000
      9       3.7923     -0.00068
     10       4.1123     -0.00000
     11       6.2512     -0.00000
     12       6.7070     -0.00000
     13       7.7283     -0.00000
     14       8.4588     -0.00000
     15       8.9336      0.00000
     16       9.4109      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6463      1.00000
      2      -4.7024      1.00000
      3      -3.3174      1.00000
      4      -1.4726      1.00000
      5      -0.2232      1.00000
      6       0.4745      1.00000
      7       1.3360      1.00000
      8       2.4214      1.00000
      9       3.7923     -0.00068
     10       4.1123     -0.00000
     11       6.2512     -0.00000
     12       6.7070     -0.00000
     13       7.7283     -0.00000
     14       8.4588     -0.00000
     15       8.9336      0.00000
     16       9.3997      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6463      1.00000
      2      -4.7024      1.00000
      3      -3.3174      1.00000
      4      -1.4726      1.00000
      5      -0.2232      1.00000
      6       0.4745      1.00000
      7       1.3360      1.00000
      8       2.4214      1.00000
      9       3.7923     -0.00068
     10       4.1123     -0.00000
     11       6.2512     -0.00000
     12       6.7070     -0.00000
     13       7.7283     -0.00000
     14       8.4588     -0.00000
     15       8.9336      0.00000
     16       9.3991      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1677      1.00000
      2      -3.1388      1.00000
      3      -2.2239      1.00000
      4      -2.2114      1.00000
      5      -1.0760      1.00000
      6      -0.6804      1.00000
      7       0.8421      1.00000
      8       1.6006      1.00000
      9       3.5848     -0.02413
     10       3.7329     -0.00253
     11       5.8348     -0.00000
     12       6.2188     -0.00000
     13       7.3997     -0.00000
     14       8.1808     -0.00000
     15       8.9995      0.00000
     16       9.2899      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1677      1.00000
      2      -3.1388      1.00000
      3      -2.2239      1.00000
      4      -2.2114      1.00000
      5      -1.0760      1.00000
      6      -0.6804      1.00000
      7       0.8421      1.00000
      8       1.6006      1.00000
      9       3.5848     -0.02413
     10       3.7329     -0.00253
     11       5.8348     -0.00000
     12       6.2188     -0.00000
     13       7.3997     -0.00000
     14       8.1808     -0.00000
     15       8.9995      0.00000
     16       9.2880      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1677      1.00000
      2      -3.1388      1.00000
      3      -2.2239      1.00000
      4      -2.2114      1.00000
      5      -1.0760      1.00000
      6      -0.6804      1.00000
      7       0.8421      1.00000
      8       1.6006      1.00000
      9       3.5848     -0.02413
     10       3.7329     -0.00253
     11       5.8348     -0.00000
     12       6.2188     -0.00000
     13       7.3997     -0.00000
     14       8.1808     -0.00000
     15       8.9995      0.00000
     16       9.2885      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8863      1.00000
      2      -6.9482      1.00000
      3      -5.5663      1.00000
      4      -3.6843      1.00000
      5      -1.2171      1.00000
      6       1.4359      1.00000
      7       4.3263     -0.00000
      8       5.4887     -0.00000
      9       5.8770     -0.00000
     10       6.5020     -0.00000
     11       6.7983     -0.00000
     12       7.3092     -0.00000
     13       7.7819     -0.00000
     14       7.8898     -0.00000
     15       8.0285     -0.00000
     16       9.4252      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8863      1.00000
      2      -6.9482      1.00000
      3      -5.5663      1.00000
      4      -3.6843      1.00000
      5      -1.2171      1.00000
      6       1.4359      1.00000
      7       4.3263     -0.00000
      8       5.4887     -0.00000
      9       5.8770     -0.00000
     10       6.5020     -0.00000
     11       6.7983     -0.00000
     12       7.3092     -0.00000
     13       7.7819     -0.00000
     14       7.8898     -0.00000
     15       8.0285     -0.00000
     16       9.4338      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8863      1.00000
      2      -6.9482      1.00000
      3      -5.5663      1.00000
      4      -3.6843      1.00000
      5      -1.2171      1.00000
      6       1.4359      1.00000
      7       4.3263     -0.00000
      8       5.4887     -0.00000
      9       5.8770     -0.00000
     10       6.5020     -0.00000
     11       6.7983     -0.00000
     12       7.3092     -0.00000
     13       7.7819     -0.00000
     14       7.8898     -0.00000
     15       8.0285     -0.00000
     16       9.4254      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1439      1.00000
      2      -5.2020      1.00000
      3      -3.8151      1.00000
      4      -1.9475      1.00000
      5       0.4324      1.00000
      6       1.9470      1.00000
      7       2.7866      1.00168
      8       3.5259     -0.03502
      9       4.4460     -0.00000
     10       4.6352     -0.00000
     11       5.5034     -0.00000
     12       6.0795     -0.00000
     13       6.6401     -0.00000
     14       7.1710     -0.00000
     15       8.4610     -0.00000
     16       8.8309      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1439      1.00000
      2      -5.2020      1.00000
      3      -3.8151      1.00000
      4      -1.9475      1.00000
      5       0.4324      1.00000
      6       1.9470      1.00000
      7       2.7866      1.00168
      8       3.5259     -0.03502
      9       4.4460     -0.00000
     10       4.6352     -0.00000
     11       5.5034     -0.00000
     12       6.0795     -0.00000
     13       6.6401     -0.00000
     14       7.1710     -0.00000
     15       8.4606     -0.00000
     16       8.8291      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1439      1.00000
      2      -5.2020      1.00000
      3      -3.8151      1.00000
      4      -1.9475      1.00000
      5       0.4324      1.00000
      6       1.9470      1.00000
      7       2.7866      1.00168
      8       3.5259     -0.03502
      9       4.4460     -0.00000
     10       4.6352     -0.00000
     11       5.5034     -0.00000
     12       6.0795     -0.00000
     13       6.6401     -0.00000
     14       7.1710     -0.00000
     15       8.4601     -0.00000
     16       8.8257      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1439      1.00000
      2      -5.2020      1.00000
      3      -3.8151      1.00000
      4      -1.9475      1.00000
      5       0.4324      1.00000
      6       1.9470      1.00000
      7       2.7866      1.00168
      8       3.5259     -0.03502
      9       4.4460     -0.00000
     10       4.6352     -0.00000
     11       5.5034     -0.00000
     12       6.0795     -0.00000
     13       6.6401     -0.00000
     14       7.1710     -0.00000
     15       8.4599     -0.00000
     16       8.8267      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1439      1.00000
      2      -5.2020      1.00000
      3      -3.8151      1.00000
      4      -1.9475      1.00000
      5       0.4324      1.00000
      6       1.9470      1.00000
      7       2.7866      1.00168
      8       3.5259     -0.03502
      9       4.4460     -0.00000
     10       4.6352     -0.00000
     11       5.5034     -0.00000
     12       6.0795     -0.00000
     13       6.6401     -0.00000
     14       7.1710     -0.00000
     15       8.4602     -0.00000
     16       8.8312      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1439      1.00000
      2      -5.2020      1.00000
      3      -3.8151      1.00000
      4      -1.9475      1.00000
      5       0.4324      1.00000
      6       1.9470      1.00000
      7       2.7866      1.00168
      8       3.5259     -0.03502
      9       4.4460     -0.00000
     10       4.6352     -0.00000
     11       5.5034     -0.00000
     12       6.0795     -0.00000
     13       6.6401     -0.00000
     14       7.1710     -0.00000
     15       8.4806     -0.00000
     16       8.8701      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8971      1.00000
      2      -2.9573      1.00000
      3      -1.5911      1.00000
      4      -1.1649      1.00000
      5      -0.3299      1.00000
      6       0.2008      1.00000
      7       1.3168      1.00000
      8       2.8107      1.00276
      9       3.1882      0.81438
     10       4.1151     -0.00000
     11       4.8272     -0.00000
     12       5.6174     -0.00000
     13       5.8909     -0.00000
     14       6.7870     -0.00000
     15       7.9204     -0.00000
     16       8.2947     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8971      1.00000
      2      -2.9573      1.00000
      3      -1.5911      1.00000
      4      -1.1649      1.00000
      5      -0.3299      1.00000
      6       0.2008      1.00000
      7       1.3168      1.00000
      8       2.8107      1.00276
      9       3.1882      0.81438
     10       4.1151     -0.00000
     11       4.8272     -0.00000
     12       5.6174     -0.00000
     13       5.8909     -0.00000
     14       6.7870     -0.00000
     15       7.9203     -0.00000
     16       8.3232     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8971      1.00000
      2      -2.9573      1.00000
      3      -1.5911      1.00000
      4      -1.1649      1.00000
      5      -0.3299      1.00000
      6       0.2008      1.00000
      7       1.3168      1.00000
      8       2.8107      1.00276
      9       3.1882      0.81438
     10       4.1151     -0.00000
     11       4.8272     -0.00000
     12       5.6174     -0.00000
     13       5.8909     -0.00000
     14       6.7870     -0.00000
     15       7.9203     -0.00000
     16       8.3471     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8971      1.00000
      2      -2.9573      1.00000
      3      -1.5911      1.00000
      4      -1.1649      1.00000
      5      -0.3299      1.00000
      6       0.2008      1.00000
      7       1.3168      1.00000
      8       2.8107      1.00276
      9       3.1882      0.81438
     10       4.1151     -0.00000
     11       4.8272     -0.00000
     12       5.6174     -0.00000
     13       5.8909     -0.00000
     14       6.7870     -0.00000
     15       7.9203     -0.00000
     16       8.3072     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8971      1.00000
      2      -2.9573      1.00000
      3      -1.5911      1.00000
      4      -1.1649      1.00000
      5      -0.3299      1.00000
      6       0.2008      1.00000
      7       1.3168      1.00000
      8       2.8107      1.00276
      9       3.1882      0.81438
     10       4.1151     -0.00000
     11       4.8272     -0.00000
     12       5.6174     -0.00000
     13       5.8909     -0.00000
     14       6.7870     -0.00000
     15       7.9203     -0.00000
     16       8.2877     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8971      1.00000
      2      -2.9573      1.00000
      3      -1.5911      1.00000
      4      -1.1649      1.00000
      5      -0.3299      1.00000
      6       0.2008      1.00000
      7       1.3168      1.00000
      8       2.8107      1.00276
      9       3.1882      0.81438
     10       4.1151     -0.00000
     11       4.8272     -0.00000
     12       5.6174     -0.00000
     13       5.8909     -0.00000
     14       6.7870     -0.00000
     15       7.9203     -0.00000
     16       8.3676     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1452      1.00000
      2      -3.2053      1.00000
      3      -1.8273      1.00000
      4      -0.0413      1.00000
      5       1.2472      1.00000
      6       1.2588      1.00000
      7       1.7585      1.00000
      8       2.1843      1.00000
      9       2.9227      1.01704
     10       3.4442     -0.00734
     11       4.2071     -0.00000
     12       5.3051     -0.00000
     13       5.3722     -0.00000
     14       6.0361     -0.00000
     15       7.8560     -0.00000
     16       7.9157     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1452      1.00000
      2      -3.2053      1.00000
      3      -1.8273      1.00000
      4      -0.0413      1.00000
      5       1.2472      1.00000
      6       1.2588      1.00000
      7       1.7585      1.00000
      8       2.1843      1.00000
      9       2.9227      1.01704
     10       3.4442     -0.00734
     11       4.2071     -0.00000
     12       5.3051     -0.00000
     13       5.3722     -0.00000
     14       6.0361     -0.00000
     15       7.8551     -0.00000
     16       7.9139     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1452      1.00000
      2      -3.2053      1.00000
      3      -1.8273      1.00000
      4      -0.0413      1.00000
      5       1.2472      1.00000
      6       1.2588      1.00000
      7       1.7585      1.00000
      8       2.1843      1.00000
      9       2.9227      1.01704
     10       3.4442     -0.00734
     11       4.2071     -0.00000
     12       5.3051     -0.00000
     13       5.3722     -0.00000
     14       6.0361     -0.00000
     15       7.8567     -0.00000
     16       7.9139     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6674      1.00000
      2      -1.6360      1.00000
      3      -0.7505      1.00000
      4      -0.7223      1.00000
      5       0.3739      1.00000
      6       0.7456      1.00000
      7       1.0473      1.00000
      8       1.7855      1.00000
      9       2.3357      1.00000
     10       2.6003      1.00001
     11       3.9185     -0.00002
     12       5.2051     -0.00000
     13       5.4248     -0.00000
     14       5.6169     -0.00000
     15       7.3052     -0.00000
     16       7.6297     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6674      1.00000
      2      -1.6360      1.00000
      3      -0.7505      1.00000
      4      -0.7223      1.00000
      5       0.3739      1.00000
      6       0.7456      1.00000
      7       1.0473      1.00000
      8       1.7855      1.00000
      9       2.3357      1.00000
     10       2.6003      1.00001
     11       3.9185     -0.00002
     12       5.2051     -0.00000
     13       5.4248     -0.00000
     14       5.6169     -0.00000
     15       7.3052     -0.00000
     16       7.6517     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6674      1.00000
      2      -1.6360      1.00000
      3      -0.7505      1.00000
      4      -0.7223      1.00000
      5       0.3739      1.00000
      6       0.7456      1.00000
      7       1.0473      1.00000
      8       1.7855      1.00000
      9       2.3357      1.00000
     10       2.6003      1.00001
     11       3.9185     -0.00002
     12       5.2051     -0.00000
     13       5.4248     -0.00000
     14       5.6169     -0.00000
     15       7.3052     -0.00000
     16       7.6368     -0.00000
 Fermi energy:         3.2694290297

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8624      1.00000
      2      -9.9319      1.00000
      3      -8.5650      1.00000
      4      -6.6949      1.00000
      5      -4.2557      1.00000
      6      -1.5050      1.00000
      7       1.7448      1.00000
      8       4.6668     -0.00000
      9       5.3560     -0.00000
     10       7.9085     -0.00000
     11       8.0012     -0.00000
     12      11.8868      0.00000
     13      12.2013      0.00000
     14      16.0793      0.00000
     15      16.0835      0.00000
     16      16.1779      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6147      1.00000
      2      -9.6836      1.00000
      3      -8.3154      1.00000
      4      -6.4435      1.00000
      5      -3.9990      1.00000
      6      -1.2541      1.00000
      7       1.9992      1.00000
      8       4.8848     -0.00000
      9       5.5637     -0.00000
     10       8.1081     -0.00000
     11       8.1969     -0.00000
     12      12.0258      0.00000
     13      12.3031      0.00000
     14      12.8442      0.00000
     15      13.6108      0.00000
     16      14.2206      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6147      1.00000
      2      -9.6836      1.00000
      3      -8.3154      1.00000
      4      -6.4435      1.00000
      5      -3.9990      1.00000
      6      -1.2541      1.00000
      7       1.9992      1.00000
      8       4.8848     -0.00000
      9       5.5637     -0.00000
     10       8.1081     -0.00000
     11       8.1969     -0.00000
     12      12.0258      0.00000
     13      12.3031      0.00000
     14      12.8442      0.00000
     15      13.6107      0.00000
     16      14.2023      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6147      1.00000
      2      -9.6836      1.00000
      3      -8.3154      1.00000
      4      -6.4435      1.00000
      5      -3.9990      1.00000
      6      -1.2541      1.00000
      7       1.9992      1.00000
      8       4.8848     -0.00000
      9       5.5637     -0.00000
     10       8.1081     -0.00000
     11       8.1969     -0.00000
     12      12.0258      0.00000
     13      12.3031      0.00000
     14      12.8442      0.00000
     15      13.6108      0.00000
     16      14.2068      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8713      1.00000
      2      -8.9384      1.00000
      3      -7.5663      1.00000
      4      -5.6896      1.00000
      5      -3.2317      1.00000
      6      -0.5049      1.00000
      7       2.7355      1.00053
      8       5.5098     -0.00000
      9       6.1777     -0.00000
     10       8.3972     -0.00000
     11       8.7438      0.00000
     12       9.2869      0.00000
     13       9.7412      0.00000
     14      10.8148      0.00000
     15      12.2885      0.00000
     16      12.6357      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8713      1.00000
      2      -8.9384      1.00000
      3      -7.5663      1.00000
      4      -5.6896      1.00000
      5      -3.2317      1.00000
      6      -0.5049      1.00000
      7       2.7355      1.00053
      8       5.5098     -0.00000
      9       6.1777     -0.00000
     10       8.3972     -0.00000
     11       8.7438      0.00000
     12       9.2869      0.00000
     13       9.7412      0.00000
     14      10.8148      0.00000
     15      12.2880      0.00000
     16      12.6296      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8713      1.00000
      2      -8.9384      1.00000
      3      -7.5663      1.00000
      4      -5.6896      1.00000
      5      -3.2317      1.00000
      6      -0.5049      1.00000
      7       2.7355      1.00053
      8       5.5098     -0.00000
      9       6.1777     -0.00000
     10       8.3972     -0.00000
     11       8.7438      0.00000
     12       9.2869      0.00000
     13       9.7412      0.00000
     14      10.8148      0.00000
     15      12.2881      0.00000
     16      12.6295      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6315      1.00000
      2      -7.6951      1.00000
      3      -6.3167      1.00000
      4      -4.4348      1.00000
      5      -1.9654      1.00000
      6       0.7181      1.00000
      7       3.7485     -0.00182
      8       5.0381     -0.00000
      9       5.9736     -0.00000
     10       6.7149     -0.00000
     11       7.1839     -0.00000
     12       7.3334     -0.00000
     13       8.8196      0.00000
     14       9.7179      0.00000
     15       9.9618      0.00000
     16      10.8687      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6315      1.00000
      2      -7.6951      1.00000
      3      -6.3167      1.00000
      4      -4.4348      1.00000
      5      -1.9654      1.00000
      6       0.7181      1.00000
      7       3.7485     -0.00182
      8       5.0381     -0.00000
      9       5.9736     -0.00000
     10       6.7149     -0.00000
     11       7.1839     -0.00000
     12       7.3334     -0.00000
     13       8.8196      0.00000
     14       9.7179      0.00000
     15       9.9618      0.00000
     16      10.8687      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6315      1.00000
      2      -7.6951      1.00000
      3      -6.3167      1.00000
      4      -4.4348      1.00000
      5      -1.9654      1.00000
      6       0.7181      1.00000
      7       3.7485     -0.00182
      8       5.0381     -0.00000
      9       5.9736     -0.00000
     10       6.7149     -0.00000
     11       7.1839     -0.00000
     12       7.3334     -0.00000
     13       8.8196      0.00000
     14       9.7179      0.00000
     15       9.9618      0.00000
     16      10.8687      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8922      1.00000
      2      -5.9506      1.00000
      3      -4.5654      1.00000
      4      -2.6888      1.00000
      5      -0.2820      1.00000
      6       1.2207      1.00000
      7       2.1082      1.00000
      8       2.8696      1.00797
      9       3.7830     -0.00084
     10       5.4808     -0.00000
     11       5.7053     -0.00000
     12       7.7211     -0.00000
     13       8.1955     -0.00000
     14       8.6818     -0.00000
     15       9.9681      0.00000
     16      10.8772      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8922      1.00000
      2      -5.9506      1.00000
      3      -4.5654      1.00000
      4      -2.6888      1.00000
      5      -0.2820      1.00000
      6       1.2207      1.00000
      7       2.1082      1.00000
      8       2.8696      1.00797
      9       3.7830     -0.00084
     10       5.4808     -0.00000
     11       5.7053     -0.00000
     12       7.7211     -0.00000
     13       8.1955     -0.00000
     14       8.6818     -0.00000
     15       9.9681      0.00000
     16      10.9016      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8922      1.00000
      2      -5.9506      1.00000
      3      -4.5654      1.00000
      4      -2.6888      1.00000
      5      -0.2820      1.00000
      6       1.2207      1.00000
      7       2.1082      1.00000
      8       2.8696      1.00797
      9       3.7830     -0.00084
     10       5.4808     -0.00000
     11       5.7053     -0.00000
     12       7.7211     -0.00000
     13       8.1955     -0.00000
     14       8.6818     -0.00000
     15       9.9681      0.00000
     16      10.9402      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6496      1.00000
      2      -3.7049      1.00000
      3      -2.3333      1.00000
      4      -1.9162      1.00000
      5      -1.0624      1.00000
      6      -0.5164      1.00000
      7       0.5903      1.00000
      8       2.1861      1.00000
      9       2.5967      1.00001
     10       4.6598     -0.00000
     11       4.8754     -0.00000
     12       7.1639     -0.00000
     13       7.6291     -0.00000
     14       9.7774      0.00000
     15       9.9898      0.00000
     16      10.4978      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6496      1.00000
      2      -3.7049      1.00000
      3      -2.3333      1.00000
      4      -1.9162      1.00000
      5      -1.0624      1.00000
      6      -0.5164      1.00000
      7       0.5903      1.00000
      8       2.1861      1.00000
      9       2.5967      1.00001
     10       4.6598     -0.00000
     11       4.8754     -0.00000
     12       7.1639     -0.00000
     13       7.6291     -0.00000
     14       9.7775      0.00000
     15       9.9896      0.00000
     16      10.4380      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6496      1.00000
      2      -3.7049      1.00000
      3      -2.3333      1.00000
      4      -1.9162      1.00000
      5      -1.0624      1.00000
      6      -0.5164      1.00000
      7       0.5903      1.00000
      8       2.1861      1.00000
      9       2.5967      1.00001
     10       4.6598     -0.00000
     11       4.8754     -0.00000
     12       7.1639     -0.00000
     13       7.6291     -0.00000
     14       9.7774      0.00000
     15       9.9894      0.00000
     16      10.5011      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1191      1.00000
      2      -9.1869      1.00000
      3      -7.8161      1.00000
      4      -5.9409      1.00000
      5      -3.4870      1.00000
      6      -0.7539      1.00000
      7       2.4954      1.00000
      8       5.3101     -0.00000
      9       5.9757     -0.00000
     10       8.4882     -0.00000
     11       8.5515     -0.00000
     12      11.0065      0.00000
     13      11.0418      0.00000
     14      11.5438      0.00000
     15      11.6942      0.00000
     16      12.5595      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1191      1.00000
      2      -9.1869      1.00000
      3      -7.8161      1.00000
      4      -5.9409      1.00000
      5      -3.4870      1.00000
      6      -0.7539      1.00000
      7       2.4954      1.00000
      8       5.3101     -0.00000
      9       5.9757     -0.00000
     10       8.4882     -0.00000
     11       8.5515     -0.00000
     12      11.0065      0.00000
     13      11.0418      0.00000
     14      11.5438      0.00000
     15      11.6942      0.00000
     16      12.5693      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1191      1.00000
      2      -9.1869      1.00000
      3      -7.8161      1.00000
      4      -5.9409      1.00000
      5      -3.4870      1.00000
      6      -0.7539      1.00000
      7       2.4954      1.00000
      8       5.3101     -0.00000
      9       5.9757     -0.00000
     10       8.4882     -0.00000
     11       8.5515     -0.00000
     12      11.0065      0.00000
     13      11.0418      0.00000
     14      11.5438      0.00000
     15      11.6942      0.00000
     16      12.5434      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1276      1.00000
      2      -8.1927      1.00000
      3      -6.8168      1.00000
      4      -4.9365      1.00000
      5      -2.4696      1.00000
      6       0.2363      1.00000
      7       3.4236      0.01780
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3082     -0.00000
     11       7.9239     -0.00000
     12       8.9739      0.00000
     13       9.1717      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2676      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1276      1.00000
      2      -8.1927      1.00000
      3      -6.8168      1.00000
      4      -4.9365      1.00000
      5      -2.4696      1.00000
      6       0.2363      1.00000
      7       3.4236      0.01780
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3082     -0.00000
     11       7.9239     -0.00000
     12       8.9739      0.00000
     13       9.1717      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2677      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1276      1.00000
      2      -8.1927      1.00000
      3      -6.8168      1.00000
      4      -4.9365      1.00000
      5      -2.4696      1.00000
      6       0.2363      1.00000
      7       3.4236      0.01780
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3082     -0.00000
     11       7.9239     -0.00000
     12       8.9739      0.00000
     13       9.1717      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2670      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1276      1.00000
      2      -8.1927      1.00000
      3      -6.8168      1.00000
      4      -4.9365      1.00000
      5      -2.4696      1.00000
      6       0.2363      1.00000
      7       3.4236      0.01780
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3082     -0.00000
     11       7.9239     -0.00000
     12       8.9739      0.00000
     13       9.1717      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2669      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1276      1.00000
      2      -8.1927      1.00000
      3      -6.8168      1.00000
      4      -4.9365      1.00000
      5      -2.4696      1.00000
      6       0.2363      1.00000
      7       3.4236      0.01780
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3082     -0.00000
     11       7.9239     -0.00000
     12       8.9739      0.00000
     13       9.1717      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2668      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1276      1.00000
      2      -8.1927      1.00000
      3      -6.8168      1.00000
      4      -4.9365      1.00000
      5      -2.4696      1.00000
      6       0.2363      1.00000
      7       3.4236      0.01780
      8       6.0028     -0.00000
      9       6.7261     -0.00000
     10       7.3082     -0.00000
     11       7.9239     -0.00000
     12       8.9739      0.00000
     13       9.1717      0.00000
     14       9.5885      0.00000
     15       9.8198      0.00000
     16      10.2669      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6380      1.00000
      2      -6.6989      1.00000
      3      -5.3160      1.00000
      4      -3.4343      1.00000
      5      -0.9737      1.00000
      6       1.6263      1.00000
      7       3.2083      0.74631
      8       4.2298     -0.00000
      9       5.1246     -0.00000
     10       5.6156     -0.00000
     11       7.1764     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0365      0.00000
     16       9.6374      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6380      1.00000
      2      -6.6989      1.00000
      3      -5.3160      1.00000
      4      -3.4343      1.00000
      5      -0.9737      1.00000
      6       1.6263      1.00000
      7       3.2083      0.74631
      8       4.2298     -0.00000
      9       5.1246     -0.00000
     10       5.6156     -0.00000
     11       7.1764     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0365      0.00000
     16       9.6374      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6380      1.00000
      2      -6.6989      1.00000
      3      -5.3160      1.00000
      4      -3.4343      1.00000
      5      -0.9737      1.00000
      6       1.6263      1.00000
      7       3.2083      0.74631
      8       4.2298     -0.00000
      9       5.1246     -0.00000
     10       5.6156     -0.00000
     11       7.1764     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0365      0.00000
     16       9.6374      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6380      1.00000
      2      -6.6989      1.00000
      3      -5.3160      1.00000
      4      -3.4343      1.00000
      5      -0.9737      1.00000
      6       1.6263      1.00000
      7       3.2083      0.74631
      8       4.2298     -0.00000
      9       5.1246     -0.00000
     10       5.6156     -0.00000
     11       7.1764     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0365      0.00000
     16       9.6374      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6380      1.00000
      2      -6.6989      1.00000
      3      -5.3160      1.00000
      4      -3.4343      1.00000
      5      -0.9737      1.00000
      6       1.6263      1.00000
      7       3.2083      0.74631
      8       4.2298     -0.00000
      9       5.1246     -0.00000
     10       5.6156     -0.00000
     11       7.1764     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0365      0.00000
     16       9.6374      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6380      1.00000
      2      -6.6989      1.00000
      3      -5.3160      1.00000
      4      -3.4343      1.00000
      5      -0.9737      1.00000
      6       1.6263      1.00000
      7       3.2083      0.74631
      8       4.2298     -0.00000
      9       5.1246     -0.00000
     10       5.6156     -0.00000
     11       7.1764     -0.00000
     12       7.5055     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0365      0.00000
     16       9.6374      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6463      1.00000
      2      -4.7024      1.00000
      3      -3.3174      1.00000
      4      -1.4726      1.00000
      5      -0.2232      1.00000
      6       0.4745      1.00000
      7       1.3360      1.00000
      8       2.4214      1.00000
      9       3.7923     -0.00068
     10       4.1123     -0.00000
     11       6.2512     -0.00000
     12       6.7070     -0.00000
     13       7.7283     -0.00000
     14       8.4588     -0.00000
     15       8.9336      0.00000
     16       9.4008      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6463      1.00000
      2      -4.7024      1.00000
      3      -3.3174      1.00000
      4      -1.4726      1.00000
      5      -0.2232      1.00000
      6       0.4745      1.00000
      7       1.3360      1.00000
      8       2.4214      1.00000
      9       3.7923     -0.00068
     10       4.1123     -0.00000
     11       6.2512     -0.00000
     12       6.7070     -0.00000
     13       7.7283     -0.00000
     14       8.4588     -0.00000
     15       8.9337      0.00000
     16       9.5922      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6463      1.00000
      2      -4.7024      1.00000
      3      -3.3174      1.00000
      4      -1.4726      1.00000
      5      -0.2232      1.00000
      6       0.4745      1.00000
      7       1.3360      1.00000
      8       2.4214      1.00000
      9       3.7923     -0.00068
     10       4.1123     -0.00000
     11       6.2512     -0.00000
     12       6.7070     -0.00000
     13       7.7283     -0.00000
     14       8.4588     -0.00000
     15       8.9336      0.00000
     16       9.3994      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6463      1.00000
      2      -4.7024      1.00000
      3      -3.3174      1.00000
      4      -1.4726      1.00000
      5      -0.2232      1.00000
      6       0.4745      1.00000
      7       1.3360      1.00000
      8       2.4214      1.00000
      9       3.7923     -0.00068
     10       4.1123     -0.00000
     11       6.2512     -0.00000
     12       6.7070     -0.00000
     13       7.7283     -0.00000
     14       8.4588     -0.00000
     15       8.9336      0.00000
     16       9.3991      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6463      1.00000
      2      -4.7024      1.00000
      3      -3.3174      1.00000
      4      -1.4726      1.00000
      5      -0.2232      1.00000
      6       0.4745      1.00000
      7       1.3360      1.00000
      8       2.4214      1.00000
      9       3.7923     -0.00068
     10       4.1123     -0.00000
     11       6.2512     -0.00000
     12       6.7070     -0.00000
     13       7.7283     -0.00000
     14       8.4588     -0.00000
     15       8.9336      0.00000
     16       9.4021      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6463      1.00000
      2      -4.7024      1.00000
      3      -3.3174      1.00000
      4      -1.4726      1.00000
      5      -0.2232      1.00000
      6       0.4745      1.00000
      7       1.3360      1.00000
      8       2.4214      1.00000
      9       3.7923     -0.00068
     10       4.1123     -0.00000
     11       6.2512     -0.00000
     12       6.7070     -0.00000
     13       7.7283     -0.00000
     14       8.4588     -0.00000
     15       8.9336      0.00000
     16       9.5492      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1677      1.00000
      2      -3.1388      1.00000
      3      -2.2239      1.00000
      4      -2.2114      1.00000
      5      -1.0760      1.00000
      6      -0.6804      1.00000
      7       0.8421      1.00000
      8       1.6006      1.00000
      9       3.5848     -0.02413
     10       3.7329     -0.00253
     11       5.8348     -0.00000
     12       6.2188     -0.00000
     13       7.3997     -0.00000
     14       8.1808     -0.00000
     15       8.9995      0.00000
     16       9.2881      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1677      1.00000
      2      -3.1388      1.00000
      3      -2.2239      1.00000
      4      -2.2114      1.00000
      5      -1.0760      1.00000
      6      -0.6804      1.00000
      7       0.8421      1.00000
      8       1.6006      1.00000
      9       3.5848     -0.02413
     10       3.7329     -0.00253
     11       5.8348     -0.00000
     12       6.2188     -0.00000
     13       7.3997     -0.00000
     14       8.1808     -0.00000
     15       8.9995      0.00000
     16       9.2881      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1677      1.00000
      2      -3.1388      1.00000
      3      -2.2239      1.00000
      4      -2.2114      1.00000
      5      -1.0760      1.00000
      6      -0.6804      1.00000
      7       0.8421      1.00000
      8       1.6006      1.00000
      9       3.5848     -0.02413
     10       3.7329     -0.00253
     11       5.8348     -0.00000
     12       6.2188     -0.00000
     13       7.3997     -0.00000
     14       8.1808     -0.00000
     15       8.9995      0.00000
     16       9.2879      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8863      1.00000
      2      -6.9482      1.00000
      3      -5.5663      1.00000
      4      -3.6843      1.00000
      5      -1.2171      1.00000
      6       1.4359      1.00000
      7       4.3263     -0.00000
      8       5.4887     -0.00000
      9       5.8770     -0.00000
     10       6.5020     -0.00000
     11       6.7983     -0.00000
     12       7.3092     -0.00000
     13       7.7819     -0.00000
     14       7.8898     -0.00000
     15       8.0285     -0.00000
     16       9.5127      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8863      1.00000
      2      -6.9482      1.00000
      3      -5.5663      1.00000
      4      -3.6843      1.00000
      5      -1.2171      1.00000
      6       1.4359      1.00000
      7       4.3263     -0.00000
      8       5.4887     -0.00000
      9       5.8770     -0.00000
     10       6.5020     -0.00000
     11       6.7983     -0.00000
     12       7.3092     -0.00000
     13       7.7819     -0.00000
     14       7.8898     -0.00000
     15       8.0285     -0.00000
     16       9.5060      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8863      1.00000
      2      -6.9482      1.00000
      3      -5.5663      1.00000
      4      -3.6843      1.00000
      5      -1.2171      1.00000
      6       1.4359      1.00000
      7       4.3263     -0.00000
      8       5.4887     -0.00000
      9       5.8770     -0.00000
     10       6.5020     -0.00000
     11       6.7983     -0.00000
     12       7.3092     -0.00000
     13       7.7819     -0.00000
     14       7.8898     -0.00000
     15       8.0285     -0.00000
     16       9.4263      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1439      1.00000
      2      -5.2020      1.00000
      3      -3.8151      1.00000
      4      -1.9475      1.00000
      5       0.4324      1.00000
      6       1.9470      1.00000
      7       2.7866      1.00168
      8       3.5259     -0.03502
      9       4.4460     -0.00000
     10       4.6352     -0.00000
     11       5.5034     -0.00000
     12       6.0795     -0.00000
     13       6.6401     -0.00000
     14       7.1710     -0.00000
     15       8.4601     -0.00000
     16       8.8269      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1439      1.00000
      2      -5.2020      1.00000
      3      -3.8151      1.00000
      4      -1.9475      1.00000
      5       0.4324      1.00000
      6       1.9470      1.00000
      7       2.7866      1.00168
      8       3.5259     -0.03502
      9       4.4460     -0.00000
     10       4.6352     -0.00000
     11       5.5034     -0.00000
     12       6.0795     -0.00000
     13       6.6401     -0.00000
     14       7.1710     -0.00000
     15       8.4635     -0.00000
     16       8.8374      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1439      1.00000
      2      -5.2020      1.00000
      3      -3.8151      1.00000
      4      -1.9475      1.00000
      5       0.4324      1.00000
      6       1.9470      1.00000
      7       2.7866      1.00168
      8       3.5259     -0.03502
      9       4.4460     -0.00000
     10       4.6352     -0.00000
     11       5.5034     -0.00000
     12       6.0795     -0.00000
     13       6.6401     -0.00000
     14       7.1710     -0.00000
     15       8.4621     -0.00000
     16       8.8354      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1439      1.00000
      2      -5.2020      1.00000
      3      -3.8151      1.00000
      4      -1.9475      1.00000
      5       0.4324      1.00000
      6       1.9470      1.00000
      7       2.7866      1.00168
      8       3.5259     -0.03502
      9       4.4460     -0.00000
     10       4.6352     -0.00000
     11       5.5034     -0.00000
     12       6.0795     -0.00000
     13       6.6401     -0.00000
     14       7.1710     -0.00000
     15       8.4601     -0.00000
     16       8.8262      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1439      1.00000
      2      -5.2020      1.00000
      3      -3.8151      1.00000
      4      -1.9475      1.00000
      5       0.4324      1.00000
      6       1.9470      1.00000
      7       2.7866      1.00168
      8       3.5259     -0.03502
      9       4.4460     -0.00000
     10       4.6352     -0.00000
     11       5.5034     -0.00000
     12       6.0795     -0.00000
     13       6.6401     -0.00000
     14       7.1710     -0.00000
     15       8.4609     -0.00000
     16       8.8827      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1439      1.00000
      2      -5.2020      1.00000
      3      -3.8151      1.00000
      4      -1.9475      1.00000
      5       0.4324      1.00000
      6       1.9470      1.00000
      7       2.7866      1.00168
      8       3.5259     -0.03502
      9       4.4460     -0.00000
     10       4.6352     -0.00000
     11       5.5034     -0.00000
     12       6.0795     -0.00000
     13       6.6401     -0.00000
     14       7.1710     -0.00000
     15       8.4602     -0.00000
     16       8.8261      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8971      1.00000
      2      -2.9573      1.00000
      3      -1.5911      1.00000
      4      -1.1649      1.00000
      5      -0.3299      1.00000
      6       0.2008      1.00000
      7       1.3168      1.00000
      8       2.8107      1.00276
      9       3.1882      0.81438
     10       4.1151     -0.00000
     11       4.8272     -0.00000
     12       5.6174     -0.00000
     13       5.8909     -0.00000
     14       6.7870     -0.00000
     15       7.9203     -0.00000
     16       8.2898     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8971      1.00000
      2      -2.9573      1.00000
      3      -1.5911      1.00000
      4      -1.1649      1.00000
      5      -0.3299      1.00000
      6       0.2008      1.00000
      7       1.3168      1.00000
      8       2.8107      1.00276
      9       3.1882      0.81438
     10       4.1151     -0.00000
     11       4.8272     -0.00000
     12       5.6174     -0.00000
     13       5.8909     -0.00000
     14       6.7870     -0.00000
     15       7.9203     -0.00000
     16       8.3147     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8971      1.00000
      2      -2.9573      1.00000
      3      -1.5911      1.00000
      4      -1.1649      1.00000
      5      -0.3299      1.00000
      6       0.2008      1.00000
      7       1.3168      1.00000
      8       2.8107      1.00276
      9       3.1882      0.81438
     10       4.1151     -0.00000
     11       4.8272     -0.00000
     12       5.6174     -0.00000
     13       5.8909     -0.00000
     14       6.7870     -0.00000
     15       7.9203     -0.00000
     16       8.2937     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8971      1.00000
      2      -2.9573      1.00000
      3      -1.5911      1.00000
      4      -1.1649      1.00000
      5      -0.3299      1.00000
      6       0.2008      1.00000
      7       1.3168      1.00000
      8       2.8107      1.00276
      9       3.1882      0.81438
     10       4.1151     -0.00000
     11       4.8272     -0.00000
     12       5.6174     -0.00000
     13       5.8909     -0.00000
     14       6.7870     -0.00000
     15       7.9203     -0.00000
     16       8.3682     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8971      1.00000
      2      -2.9573      1.00000
      3      -1.5911      1.00000
      4      -1.1649      1.00000
      5      -0.3299      1.00000
      6       0.2008      1.00000
      7       1.3168      1.00000
      8       2.8107      1.00276
      9       3.1882      0.81438
     10       4.1151     -0.00000
     11       4.8272     -0.00000
     12       5.6174     -0.00000
     13       5.8909     -0.00000
     14       6.7870     -0.00000
     15       7.9203     -0.00000
     16       8.3228     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8971      1.00000
      2      -2.9573      1.00000
      3      -1.5911      1.00000
      4      -1.1649      1.00000
      5      -0.3299      1.00000
      6       0.2008      1.00000
      7       1.3168      1.00000
      8       2.8107      1.00276
      9       3.1882      0.81438
     10       4.1151     -0.00000
     11       4.8272     -0.00000
     12       5.6174     -0.00000
     13       5.8909     -0.00000
     14       6.7870     -0.00000
     15       7.9208     -0.00000
     16       8.3189     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1452      1.00000
      2      -3.2053      1.00000
      3      -1.8273      1.00000
      4      -0.0413      1.00000
      5       1.2472      1.00000
      6       1.2588      1.00000
      7       1.7585      1.00000
      8       2.1843      1.00000
      9       2.9227      1.01704
     10       3.4442     -0.00734
     11       4.2071     -0.00000
     12       5.3051     -0.00000
     13       5.3722     -0.00000
     14       6.0361     -0.00000
     15       7.8560     -0.00000
     16       7.9143     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1452      1.00000
      2      -3.2053      1.00000
      3      -1.8273      1.00000
      4      -0.0413      1.00000
      5       1.2472      1.00000
      6       1.2588      1.00000
      7       1.7585      1.00000
      8       2.1843      1.00000
      9       2.9227      1.01704
     10       3.4442     -0.00734
     11       4.2071     -0.00000
     12       5.3051     -0.00000
     13       5.3722     -0.00000
     14       6.0361     -0.00000
     15       7.8541     -0.00000
     16       7.9140     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1452      1.00000
      2      -3.2053      1.00000
      3      -1.8273      1.00000
      4      -0.0413      1.00000
      5       1.2472      1.00000
      6       1.2588      1.00000
      7       1.7585      1.00000
      8       2.1843      1.00000
      9       2.9227      1.01704
     10       3.4442     -0.00734
     11       4.2071     -0.00000
     12       5.3051     -0.00000
     13       5.3722     -0.00000
     14       6.0361     -0.00000
     15       7.8560     -0.00000
     16       7.9140     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6674      1.00000
      2      -1.6360      1.00000
      3      -0.7505      1.00000
      4      -0.7223      1.00000
      5       0.3739      1.00000
      6       0.7456      1.00000
      7       1.0473      1.00000
      8       1.7855      1.00000
      9       2.3357      1.00000
     10       2.6003      1.00001
     11       3.9185     -0.00002
     12       5.2051     -0.00000
     13       5.4248     -0.00000
     14       5.6169     -0.00000
     15       7.3052     -0.00000
     16       7.6458     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6674      1.00000
      2      -1.6360      1.00000
      3      -0.7505      1.00000
      4      -0.7223      1.00000
      5       0.3739      1.00000
      6       0.7456      1.00000
      7       1.0473      1.00000
      8       1.7855      1.00000
      9       2.3357      1.00000
     10       2.6003      1.00001
     11       3.9185     -0.00002
     12       5.2051     -0.00000
     13       5.4248     -0.00000
     14       5.6169     -0.00000
     15       7.3052     -0.00000
     16       7.6302     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6674      1.00000
      2      -1.6360      1.00000
      3      -0.7505      1.00000
      4      -0.7223      1.00000
      5       0.3739      1.00000
      6       0.7456      1.00000
      7       1.0473      1.00000
      8       1.7855      1.00000
      9       2.3357      1.00000
     10       2.6003      1.00001
     11       3.9185     -0.00002
     12       5.2051     -0.00000
     13       5.4248     -0.00000
     14       5.6169     -0.00000
     15       7.3052     -0.00000
     16       7.6326     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.063  13.763  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.763  23.488  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.758   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 pseudopotential strength for first ion, spin component:           2
  8.063  13.763   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.763  23.488   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.758   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
116.311 -62.122   0.000  -0.066  -0.000  -0.000  -0.025   0.000
-62.122  33.180  -0.000   0.026   0.000   0.000   0.015  -0.000
  0.000  -0.000   2.118  -0.000  -0.000  -0.328   0.000   0.000
 -0.066   0.026  -0.000   1.654   0.000   0.000  -0.254  -0.000
 -0.000   0.000  -0.000   0.000   2.118   0.000  -0.000  -0.328
 -0.000   0.000  -0.328   0.000   0.000   0.051  -0.000  -0.000
 -0.025   0.015   0.000  -0.254  -0.000  -0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.328  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -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      0.0009: real time      0.0009
    FORHF :  cpu time    197.6900: real time    198.4318
    FORNL :  cpu time      0.0797: real time      0.0800
    FORCOR:  cpu time      1.1851: real time      1.1877
    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
 -----------------------------------------------------------------------------------------------
   -.261E-05 0.346E-05 0.183E+03   0.505E-13 0.258E-13 -.182E+03   0.318E-05 -.476E-05 -.124E+01
   -.141E-06 -.175E-05 0.914E+02   -.435E-14 0.415E-14 -.915E+02   -.980E-06 0.237E-05 0.353E+00
   -.690E-05 -.367E-05 0.200E+00   -.145E-12 -.831E-13 -.101E+00   0.102E-04 0.547E-05 -.175E+00
   0.101E-05 -.293E-05 -.929E+02   0.137E-12 0.810E-13 0.929E+02   -.174E-05 0.428E-05 0.525E-01
   -.523E-05 0.196E-05 -.182E+03   -.341E-13 -.244E-13 0.181E+03   0.575E-05 -.348E-05 0.976E+00
 -----------------------------------------------------------------------------------------------
   -.146E-04 -.310E-05 0.609E-01   0.439E-14 0.346E-14 0.000E+00   0.164E-04 0.389E-05 -.331E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000001     -0.097860
      0.00000      0.00000      2.33311        -0.000002      0.000000      0.191952
      1.42873      0.82488      4.66621         0.000002      0.000001     -0.076465
      2.85746      1.64976      6.96753        -0.000001      0.000001      0.000807
      0.00000      0.00000      9.34949         0.000000     -0.000002     -0.018434
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000001      0.027078


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88666580 eV

  energy  without entropy=      -13.88590969  energy(sigma->0) =      -13.88641376
 
 d Force = 0.6422013E-09[ 0.771E-09, 0.514E-09]  d Energy =-0.7127015E-06 0.713E-06
 d Force =-0.2943200E-06[-0.294E-06,-0.294E-06]  d Ewald  =-0.2943266E-06 0.665E-11


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


    POTLOK:  cpu time      1.1929: real time      1.1956


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




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


    WAVPRE:  cpu time      0.0033: real time      0.0617
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0514: real time      0.0516
    POTLOK:  cpu time      1.1917: real time      1.1945
    EDDIAG:  cpu time    257.1840: real time    258.1830
    CHARGE:  cpu time      0.1088: real time      0.1092
 writing wavefunctions
     LOOP+:  cpu time   3295.4639: real time   3308.6765


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


    POTLOK:  cpu time      0.4191: real time      0.4205
    SETDIJ:  cpu time      0.7687: real time      0.7701
    TRIAL :  cpu time    256.7061: real time    257.6772
    CORREC:  cpu time      0.0025: real time      0.0025
    CHARGE:  cpu time      0.1093: real time      0.1097
    --------------------------------------------
      LOOP:  cpu time    258.0078: real time    259.0769

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3307053E-01  (-0.1669142E-01)
 number of electron      15.0000000 magnetization       0.0000006
 augmentation part       -0.0015087 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -703.24713542
  -exchange      EXHF   =        33.32612492
  -V(xc)+E(xc)   XCENC  =       -83.53392966
  PAW double counting   =    101153.78542826  -101052.83259176
  entropy T*S    EENTRO =        -0.00286584
  eigenvalues    EBANDS =       -36.54719119
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.85359498 eV

  energy without entropy =      -13.85072914  energy(sigma->0) =      -13.85263970
  exchange ACFDT corr.  =        -0.00436814  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4217: real time      0.4230
    SETDIJ:  cpu time      0.7701: real time      0.7716
    TRIAL :  cpu time    255.8328: real time    256.8316
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1096: real time      0.1100
    --------------------------------------------
      LOOP:  cpu time    257.1369: real time    258.1390

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1233312E-01  (-0.1233572E-01)
 number of electron      15.0000000 magnetization       0.0000020
 augmentation part       -0.0014588 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.81179061
  -exchange      EXHF   =        33.33445588
  -V(xc)+E(xc)   XCENC  =       -83.53091282
  PAW double counting   =    101143.07124045  -101042.11869614
  entropy T*S    EENTRO =        -0.00282884
  eigenvalues    EBANDS =       -35.00618817
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.86592809 eV

  energy without entropy =      -13.86309925  energy(sigma->0) =      -13.86498514
  exchange ACFDT corr.  =        -0.00460189  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time      0.4213: real time      0.4227
    SETDIJ:  cpu time      0.7714: real time      0.7727
    TRIAL :  cpu time    256.7002: real time    257.7087
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1097: real time      0.1101
    --------------------------------------------
      LOOP:  cpu time    258.0052: real time    259.0169

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8722470E-02  (-0.5582074E-02)
 number of electron      15.0000000 magnetization       0.0000028
 augmentation part       -0.0013995 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.63651561
  -exchange      EXHF   =        33.34045348
  -V(xc)+E(xc)   XCENC  =       -83.52862644
  PAW double counting   =    101140.82713977  -101039.87465220
  entropy T*S    EENTRO =        -0.00301801
  eigenvalues    EBANDS =       -34.19844988
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.87465056 eV

  energy without entropy =      -13.87163255  energy(sigma->0) =      -13.87364456
  exchange ACFDT corr.  =        -0.00417987  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4224: real time      0.4239
    SETDIJ:  cpu time      0.7685: real time      0.7698
    TRIAL :  cpu time    256.2054: real time    257.1876
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1102: real time      0.1106
    --------------------------------------------
      LOOP:  cpu time    257.5092: real time    258.4945

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3857895E-02  (-0.2564726E-02)
 number of electron      15.0000000 magnetization       0.0000035
 augmentation part       -0.0013374 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.45452864
  -exchange      EXHF   =        33.34152142
  -V(xc)+E(xc)   XCENC  =       -83.52806961
  PAW double counting   =    101154.47056684  -101053.51797568
  entropy T*S    EENTRO =        -0.00317432
  eigenvalues    EBANDS =       -34.38583393
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.87850846 eV

  energy without entropy =      -13.87533414  energy(sigma->0) =      -13.87745035
  exchange ACFDT corr.  =        -0.00430915  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4213: real time      0.4227
    SETDIJ:  cpu time      0.7682: real time      0.7698
    TRIAL :  cpu time    256.2361: real time    257.2439
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1097: real time      0.1102
    --------------------------------------------
      LOOP:  cpu time    257.5380: real time    258.5492

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1720143E-02  (-0.1666415E-02)
 number of electron      15.0000000 magnetization       0.0000041
 augmentation part       -0.0012790 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.15904693
  -exchange      EXHF   =        33.34017642
  -V(xc)+E(xc)   XCENC  =       -83.52841801
  PAW double counting   =    101184.72100546  -101083.76819309
  entropy T*S    EENTRO =        -0.00320656
  eigenvalues    EBANDS =       -34.68140729
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88022860 eV

  energy without entropy =      -13.87702204  energy(sigma->0) =      -13.87915975
  exchange ACFDT corr.  =        -0.00439939  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4215: real time      0.4229
    SETDIJ:  cpu time      0.7714: real time      0.7728
    TRIAL :  cpu time    255.6522: real time    256.6377
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1090: real time      0.1094
    --------------------------------------------
      LOOP:  cpu time    256.9568: real time    257.9456

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1223516E-02  (-0.8861330E-03)
 number of electron      15.0000000 magnetization       0.0000045
 augmentation part       -0.0012318 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.16015134
  -exchange      EXHF   =        33.33855816
  -V(xc)+E(xc)   XCENC  =       -83.52891892
  PAW double counting   =    101226.27144523  -101125.31845363
  entropy T*S    EENTRO =        -0.00320819
  eigenvalues    EBANDS =       -34.67955421
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88145212 eV

  energy without entropy =      -13.87824392  energy(sigma->0) =      -13.88038272
  exchange ACFDT corr.  =        -0.00443734  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4210: real time      0.4224
    SETDIJ:  cpu time      0.7690: real time      0.7706
    TRIAL :  cpu time    255.7866: real time    256.7792
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1094: real time      0.1098
    --------------------------------------------
      LOOP:  cpu time    257.0885: real time    258.0846

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6334655E-03  (-0.4498137E-03)
 number of electron      15.0000000 magnetization       0.0000048
 augmentation part       -0.0011976 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.20585215
  -exchange      EXHF   =        33.33717721
  -V(xc)+E(xc)   XCENC  =       -83.52937494
  PAW double counting   =    101270.00577581  -101169.05259584
  entropy T*S    EENTRO =        -0.00325169
  eigenvalues    EBANDS =       -34.63283664
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88208558 eV

  energy without entropy =      -13.87883389  energy(sigma->0) =      -13.88100168
  exchange ACFDT corr.  =        -0.00445815  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4204: real time      0.4218
    SETDIJ:  cpu time      0.7703: real time      0.7717
    TRIAL :  cpu time    255.7063: real time    256.6962
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1089: real time      0.1093
    --------------------------------------------
      LOOP:  cpu time    257.0086: real time    258.0016

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3210270E-03  (-0.2765893E-03)
 number of electron      15.0000000 magnetization       0.0000050
 augmentation part       -0.0011725 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.10719205
  -exchange      EXHF   =        33.33616969
  -V(xc)+E(xc)   XCENC  =       -83.52972515
  PAW double counting   =    101310.45669329  -101209.50344269
  entropy T*S    EENTRO =        -0.00330676
  eigenvalues    EBANDS =       -34.73048718
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88240661 eV

  energy without entropy =      -13.87909985  energy(sigma->0) =      -13.88130436
  exchange ACFDT corr.  =        -0.00449213  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4209: real time      0.4223
    SETDIJ:  cpu time      0.7703: real time      0.7716
    TRIAL :  cpu time    256.9666: real time    257.9686
    CORREC:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      0.1089: real time      0.1093
    --------------------------------------------
      LOOP:  cpu time    258.2693: real time    259.2745

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2070495E-03  (-0.1589565E-03)
 number of electron      15.0000000 magnetization       0.0000050
 augmentation part       -0.0011522 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.99673432
  -exchange      EXHF   =        33.33579760
  -V(xc)+E(xc)   XCENC  =       -83.52986974
  PAW double counting   =    101348.01286818  -101247.05969537
  entropy T*S    EENTRO =        -0.00333246
  eigenvalues    EBANDS =       -34.84050240
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88261366 eV

  energy without entropy =      -13.87928120  energy(sigma->0) =      -13.88150284
  exchange ACFDT corr.  =        -0.00450834  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4212: real time      0.4226
    SETDIJ:  cpu time      0.7701: real time      0.7715
    TRIAL :  cpu time    256.2610: real time    257.2554
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1104: real time      0.1108
    --------------------------------------------
      LOOP:  cpu time    257.5653: real time    258.5629

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1277454E-03  (-0.1011106E-03)
 number of electron      15.0000000 magnetization       0.0000050
 augmentation part       -0.0011333 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.00782136
  -exchange      EXHF   =        33.33606864
  -V(xc)+E(xc)   XCENC  =       -83.52979296
  PAW double counting   =    101383.65205683  -101282.69897833
  entropy T*S    EENTRO =        -0.00333890
  eigenvalues    EBANDS =       -34.82977093
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88274140 eV

  energy without entropy =      -13.87940251  energy(sigma->0) =      -13.88162844
  exchange ACFDT corr.  =        -0.00452782  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4216: real time      0.4230
    SETDIJ:  cpu time      0.7689: real time      0.7703
    TRIAL :  cpu time    256.5018: real time    257.4964
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1111: real time      0.1115
    --------------------------------------------
      LOOP:  cpu time    257.8061: real time    258.8039

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7645568E-04  (-0.5350783E-04)
 number of electron      15.0000000 magnetization       0.0000050
 augmentation part       -0.0011148 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.08593772
  -exchange      EXHF   =        33.33652449
  -V(xc)+E(xc)   XCENC  =       -83.52964404
  PAW double counting   =    101417.73800412  -101316.78494046
  entropy T*S    EENTRO =        -0.00335318
  eigenvalues    EBANDS =       -34.75231451
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88281786 eV

  energy without entropy =      -13.87946468  energy(sigma->0) =      -13.88170013
  exchange ACFDT corr.  =        -0.00453646  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4215: real time      0.4229
    SETDIJ:  cpu time      0.7706: real time      0.7720
    TRIAL :  cpu time    256.1218: real time    257.1209
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1087: real time      0.1091
    --------------------------------------------
      LOOP:  cpu time    257.4251: real time    258.4274

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4085703E-04  (-0.2833110E-04)
 number of electron      15.0000000 magnetization       0.0000050
 augmentation part       -0.0010972 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.12350312
  -exchange      EXHF   =        33.33671875
  -V(xc)+E(xc)   XCENC  =       -83.52957666
  PAW double counting   =    101449.83593866  -101348.88292312
  entropy T*S    EENTRO =        -0.00337907
  eigenvalues    EBANDS =       -34.71498920
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88285872 eV

  energy without entropy =      -13.87947965  energy(sigma->0) =      -13.88173236
  exchange ACFDT corr.  =        -0.00454875  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4219: real time      0.4233
    SETDIJ:  cpu time      0.7690: real time      0.7703
    TRIAL :  cpu time    256.5483: real time    257.5470
    CORREC:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      0.1087: real time      0.1091
    --------------------------------------------
      LOOP:  cpu time    257.8505: real time    258.8524

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2241456E-04  (-0.1556334E-04)
 number of electron      15.0000000 magnetization       0.0000048
 augmentation part       -0.0010814 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.10289028
  -exchange      EXHF   =        33.33659646
  -V(xc)+E(xc)   XCENC  =       -83.52961350
  PAW double counting   =    101479.21169958  -101378.25863828
  entropy T*S    EENTRO =        -0.00340283
  eigenvalues    EBANDS =       -34.73548521
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88288113 eV

  energy without entropy =      -13.87947830  energy(sigma->0) =      -13.88174686
  exchange ACFDT corr.  =        -0.00456673  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4210: real time      0.4224
    SETDIJ:  cpu time      0.7708: real time      0.7722
    TRIAL :  cpu time    256.3390: real time    257.3350
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1089: real time      0.1093
    --------------------------------------------
      LOOP:  cpu time    257.6424: real time    258.6416

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1163935E-04  (-0.8322357E-05)
 number of electron      15.0000000 magnetization       0.0000047
 augmentation part       -0.0010684 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.07571890
  -exchange      EXHF   =        33.33638482
  -V(xc)+E(xc)   XCENC  =       -83.52967889
  PAW double counting   =    101505.69657776  -101404.74354269
  entropy T*S    EENTRO =        -0.00341731
  eigenvalues    EBANDS =       -34.76234120
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88289277 eV

  energy without entropy =      -13.87947546  energy(sigma->0) =      -13.88175367
  exchange ACFDT corr.  =        -0.00458340  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(  15)  ---------------------------------------


    POTLOK:  cpu time      0.4209: real time      0.4223
    SETDIJ:  cpu time      0.7722: real time      0.7736
    TRIAL :  cpu time    255.7952: real time    256.8090
    CORREC:  cpu time      0.0024: real time      0.0024
    EDDIAG:  cpu time    256.8363: real time    257.8295
    CHARGE:  cpu time      0.1086: real time      0.1090
    --------------------------------------------
      LOOP:  cpu time    513.9360: real time    515.9460

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6420194E-05  (-0.4574701E-05)
 number of electron      15.0000000 magnetization       0.0000046
 augmentation part       -0.0010582 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.07223853
  -exchange      EXHF   =        33.33621552
  -V(xc)+E(xc)   XCENC  =       -83.52971529
  PAW double counting   =    101528.66896395  -101427.71593244
  entropy T*S    EENTRO =        -0.00342694
  eigenvalues    EBANDS =       -34.76564508
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88289919 eV

  energy without entropy =      -13.87947225  energy(sigma->0) =      -13.88175688
  exchange ACFDT corr.  =        -0.00459483  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1008


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8052       2 -69.7135       3 -69.7847       4 -69.7151       5 -69.8064
 
 
 
 E-fermi :   3.2750     XC(G=0):  -5.1105     alpha+bet : -8.9779

 Fermi energy:         3.2750384109

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8568      1.00000
      2      -9.9819      1.00000
      3      -8.5949      1.00000
      4      -6.6688      1.00000
      5      -4.2585      1.00000
      6      -1.5044      1.00000
      7       1.7293      1.00000
      8       4.6936     -0.00000
      9       5.3656     -0.00000
     10       7.9174     -0.00000
     11       8.0091     -0.00000
     12      11.8940      0.00000
     13      12.2061      0.00000
     14      16.0905      0.00000
     15      16.1001      0.00000
     16      16.1026      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6090      1.00000
      2      -9.7337      1.00000
      3      -8.3453      1.00000
      4      -6.4173      1.00000
      5      -4.0017      1.00000
      6      -1.2533      1.00000
      7       1.9838      1.00000
      8       4.9111     -0.00000
      9       5.5732     -0.00000
     10       8.1168     -0.00000
     11       8.2048     -0.00000
     12      12.0303      0.00000
     13      12.3112      0.00000
     14      12.8437      0.00000
     15      13.5732      0.00000
     16      14.2066      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6090      1.00000
      2      -9.7337      1.00000
      3      -8.3453      1.00000
      4      -6.4173      1.00000
      5      -4.0017      1.00000
      6      -1.2533      1.00000
      7       1.9838      1.00000
      8       4.9111     -0.00000
      9       5.5732     -0.00000
     10       8.1168     -0.00000
     11       8.2048     -0.00000
     12      12.0303      0.00000
     13      12.3112      0.00000
     14      12.8437      0.00000
     15      13.5732      0.00000
     16      14.2093      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6090      1.00000
      2      -9.7337      1.00000
      3      -8.3453      1.00000
      4      -6.4173      1.00000
      5      -4.0017      1.00000
      6      -1.2533      1.00000
      7       1.9838      1.00000
      8       4.9111     -0.00000
      9       5.5732     -0.00000
     10       8.1168     -0.00000
     11       8.2048     -0.00000
     12      12.0303      0.00000
     13      12.3112      0.00000
     14      12.8436      0.00000
     15      13.5730      0.00000
     16      14.2990      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8655      1.00000
      2      -8.9887      1.00000
      3      -7.5965      1.00000
      4      -5.6630      1.00000
      5      -3.2340      1.00000
      6      -0.5035      1.00000
      7       2.7211      1.00033
      8       5.5339     -0.00000
      9       6.1873     -0.00000
     10       8.4045     -0.00000
     11       8.7524      0.00000
     12       9.2824      0.00000
     13       9.7102      0.00000
     14      10.7835      0.00000
     15      12.3071      0.00000
     16      12.6360      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8655      1.00000
      2      -8.9887      1.00000
      3      -7.5965      1.00000
      4      -5.6630      1.00000
      5      -3.2340      1.00000
      6      -0.5035      1.00000
      7       2.7211      1.00033
      8       5.5339     -0.00000
      9       6.1873     -0.00000
     10       8.4045     -0.00000
     11       8.7524      0.00000
     12       9.2824      0.00000
     13       9.7102      0.00000
     14      10.7835      0.00000
     15      12.3247      0.00000
     16      12.6378      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8655      1.00000
      2      -8.9887      1.00000
      3      -7.5965      1.00000
      4      -5.6630      1.00000
      5      -3.2340      1.00000
      6      -0.5035      1.00000
      7       2.7211      1.00033
      8       5.5339     -0.00000
      9       6.1873     -0.00000
     10       8.4045     -0.00000
     11       8.7524      0.00000
     12       9.2824      0.00000
     13       9.7102      0.00000
     14      10.7835      0.00000
     15      12.3070      0.00000
     16      12.6358      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6253      1.00000
      2      -7.7458      1.00000
      3      -6.3472      1.00000
      4      -4.4076      1.00000
      5      -1.9673      1.00000
      6       0.7201      1.00000
      7       3.7402     -0.00236
      8       5.0379     -0.00000
      9       5.9239     -0.00000
     10       6.7366     -0.00000
     11       7.1791     -0.00000
     12       7.3247     -0.00000
     13       8.8451      0.00000
     14       9.7241      0.00000
     15       9.9685      0.00000
     16      10.8783      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6253      1.00000
      2      -7.7458      1.00000
      3      -6.3472      1.00000
      4      -4.4076      1.00000
      5      -1.9673      1.00000
      6       0.7201      1.00000
      7       3.7402     -0.00236
      8       5.0379     -0.00000
      9       5.9239     -0.00000
     10       6.7366     -0.00000
     11       7.1791     -0.00000
     12       7.3247     -0.00000
     13       8.8451      0.00000
     14       9.7241      0.00000
     15       9.9685      0.00000
     16      10.8669      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6253      1.00000
      2      -7.7458      1.00000
      3      -6.3472      1.00000
      4      -4.4076      1.00000
      5      -1.9673      1.00000
      6       0.7201      1.00000
      7       3.7402     -0.00236
      8       5.0379     -0.00000
      9       5.9239     -0.00000
     10       6.7366     -0.00000
     11       7.1791     -0.00000
     12       7.3247     -0.00000
     13       8.8451      0.00000
     14       9.7241      0.00000
     15       9.9685      0.00000
     16      10.8669      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8855      1.00000
      2      -6.0020      1.00000
      3      -4.5968      1.00000
      4      -2.6615      1.00000
      5      -0.2846      1.00000
      6       1.2255      1.00000
      7       2.0813      1.00000
      8       2.8506      1.00536
      9       3.7534     -0.00182
     10       5.4988     -0.00000
     11       5.7032     -0.00000
     12       7.7221     -0.00000
     13       8.2165     -0.00000
     14       8.6909     -0.00000
     15       9.9694      0.00000
     16      10.8909      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8855      1.00000
      2      -6.0020      1.00000
      3      -4.5968      1.00000
      4      -2.6615      1.00000
      5      -0.2846      1.00000
      6       1.2255      1.00000
      7       2.0813      1.00000
      8       2.8506      1.00536
      9       3.7534     -0.00182
     10       5.4988     -0.00000
     11       5.7032     -0.00000
     12       7.7221     -0.00000
     13       8.2165     -0.00000
     14       8.6909     -0.00000
     15       9.9694      0.00000
     16      10.9272      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8855      1.00000
      2      -6.0020      1.00000
      3      -4.5968      1.00000
      4      -2.6615      1.00000
      5      -0.2846      1.00000
      6       1.2255      1.00000
      7       2.0813      1.00000
      8       2.8506      1.00536
      9       3.7534     -0.00182
     10       5.4988     -0.00000
     11       5.7032     -0.00000
     12       7.7221     -0.00000
     13       8.2165     -0.00000
     14       8.6909     -0.00000
     15       9.9694      0.00000
     16      10.8810      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6421      1.00000
      2      -3.7572      1.00000
      3      -2.3660      1.00000
      4      -1.9080      1.00000
      5      -1.1042      1.00000
      6      -0.5108      1.00000
      7       0.5729      1.00000
      8       2.1925      1.00000
      9       2.6158      1.00002
     10       4.6516     -0.00000
     11       4.8858     -0.00000
     12       7.1673     -0.00000
     13       7.6172     -0.00000
     14       9.7835      0.00000
     15       9.9963      0.00000
     16      10.5063      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6421      1.00000
      2      -3.7572      1.00000
      3      -2.3660      1.00000
      4      -1.9080      1.00000
      5      -1.1042      1.00000
      6      -0.5108      1.00000
      7       0.5729      1.00000
      8       2.1925      1.00000
      9       2.6158      1.00002
     10       4.6516     -0.00000
     11       4.8858     -0.00000
     12       7.1673     -0.00000
     13       7.6172     -0.00000
     14       9.7834      0.00000
     15       9.9963      0.00000
     16      10.5165      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6421      1.00000
      2      -3.7572      1.00000
      3      -2.3660      1.00000
      4      -1.9080      1.00000
      5      -1.1042      1.00000
      6      -0.5108      1.00000
      7       0.5729      1.00000
      8       2.1925      1.00000
      9       2.6158      1.00002
     10       4.6516     -0.00000
     11       4.8858     -0.00000
     12       7.1673     -0.00000
     13       7.6172     -0.00000
     14       9.7834      0.00000
     15       9.9962      0.00000
     16      10.5156      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1134      1.00000
      2      -9.2371      1.00000
      3      -7.8461      1.00000
      4      -5.9144      1.00000
      5      -3.4894      1.00000
      6      -0.7526      1.00000
      7       2.4806      1.00000
      8       5.3353     -0.00000
      9       5.9853     -0.00000
     10       8.4963     -0.00000
     11       8.5592     -0.00000
     12      11.0218      0.00000
     13      11.0459      0.00000
     14      11.5101      0.00000
     15      11.6394      0.00000
     16      12.5803      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1134      1.00000
      2      -9.2371      1.00000
      3      -7.8461      1.00000
      4      -5.9144      1.00000
      5      -3.4894      1.00000
      6      -0.7526      1.00000
      7       2.4806      1.00000
      8       5.3353     -0.00000
      9       5.9853     -0.00000
     10       8.4963     -0.00000
     11       8.5592     -0.00000
     12      11.0218      0.00000
     13      11.0459      0.00000
     14      11.5101      0.00000
     15      11.6386      0.00000
     16      12.5275      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1134      1.00000
      2      -9.2371      1.00000
      3      -7.8461      1.00000
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      5      -3.4894      1.00000
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      9       5.9853     -0.00000
     10       8.4963     -0.00000
     11       8.5592     -0.00000
     12      11.0218      0.00000
     13      11.0459      0.00000
     14      11.5102      0.00000
     15      11.6388      0.00000
     16      12.5566      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1216      1.00000
      2      -8.2433      1.00000
      3      -6.8472      1.00000
      4      -4.9096      1.00000
      5      -2.4716      1.00000
      6       0.2383      1.00000
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     10       7.3212     -0.00000
     11       7.8748     -0.00000
     12       8.9782      0.00000
     13       9.1474      0.00000
     14       9.5960      0.00000
     15       9.8171      0.00000
     16      10.2396      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1216      1.00000
      2      -8.2433      1.00000
      3      -6.8472      1.00000
      4      -4.9096      1.00000
      5      -2.4716      1.00000
      6       0.2383      1.00000
      7       3.4108      0.04499
      8       6.0189     -0.00000
      9       6.7377     -0.00000
     10       7.3212     -0.00000
     11       7.8748     -0.00000
     12       8.9782      0.00000
     13       9.1474      0.00000
     14       9.5960      0.00000
     15       9.8171      0.00000
     16      10.2397      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1216      1.00000
      2      -8.2433      1.00000
      3      -6.8472      1.00000
      4      -4.9096      1.00000
      5      -2.4716      1.00000
      6       0.2383      1.00000
      7       3.4108      0.04499
      8       6.0189     -0.00000
      9       6.7377     -0.00000
     10       7.3212     -0.00000
     11       7.8748     -0.00000
     12       8.9782      0.00000
     13       9.1474      0.00000
     14       9.5960      0.00000
     15       9.8171      0.00000
     16      10.2398      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1216      1.00000
      2      -8.2433      1.00000
      3      -6.8472      1.00000
      4      -4.9096      1.00000
      5      -2.4716      1.00000
      6       0.2383      1.00000
      7       3.4108      0.04499
      8       6.0189     -0.00000
      9       6.7377     -0.00000
     10       7.3212     -0.00000
     11       7.8748     -0.00000
     12       8.9782      0.00000
     13       9.1474      0.00000
     14       9.5960      0.00000
     15       9.8171      0.00000
     16      10.2396      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1216      1.00000
      2      -8.2433      1.00000
      3      -6.8472      1.00000
      4      -4.9096      1.00000
      5      -2.4716      1.00000
      6       0.2383      1.00000
      7       3.4108      0.04499
      8       6.0189     -0.00000
      9       6.7377     -0.00000
     10       7.3212     -0.00000
     11       7.8748     -0.00000
     12       8.9782      0.00000
     13       9.1474      0.00000
     14       9.5960      0.00000
     15       9.8171      0.00000
     16      10.2397      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1216      1.00000
      2      -8.2433      1.00000
      3      -6.8472      1.00000
      4      -4.9096      1.00000
      5      -2.4716      1.00000
      6       0.2383      1.00000
      7       3.4108      0.04499
      8       6.0189     -0.00000
      9       6.7377     -0.00000
     10       7.3212     -0.00000
     11       7.8748     -0.00000
     12       8.9782      0.00000
     13       9.1474      0.00000
     14       9.5960      0.00000
     15       9.8171      0.00000
     16      10.2396      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6316      1.00000
      2      -6.7500      1.00000
      3      -5.3470      1.00000
      4      -3.4069      1.00000
      5      -0.9756      1.00000
      6       1.6277      1.00000
      7       3.2164      0.73160
      8       4.1849     -0.00000
      9       5.1022     -0.00000
     10       5.5896     -0.00000
     11       7.2050     -0.00000
     12       7.5193     -0.00000
     13       8.0520     -0.00000
     14       8.5223     -0.00000
     15       9.0065      0.00000
     16       9.6182      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6316      1.00000
      2      -6.7500      1.00000
      3      -5.3470      1.00000
      4      -3.4069      1.00000
      5      -0.9756      1.00000
      6       1.6277      1.00000
      7       3.2164      0.73159
      8       4.1850     -0.00000
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     10       5.5896     -0.00000
     11       7.2050     -0.00000
     12       7.5193     -0.00000
     13       8.0520     -0.00000
     14       8.5223     -0.00000
     15       9.0065      0.00000
     16       9.6182      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6316      1.00000
      2      -6.7500      1.00000
      3      -5.3470      1.00000
      4      -3.4069      1.00000
      5      -0.9756      1.00000
      6       1.6277      1.00000
      7       3.2164      0.73158
      8       4.1849     -0.00000
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     10       5.5896     -0.00000
     11       7.2050     -0.00000
     12       7.5193     -0.00000
     13       8.0520     -0.00000
     14       8.5223     -0.00000
     15       9.0065      0.00000
     16       9.6182      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6316      1.00000
      2      -6.7500      1.00000
      3      -5.3470      1.00000
      4      -3.4069      1.00000
      5      -0.9756      1.00000
      6       1.6277      1.00000
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      8       4.1849     -0.00000
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     10       5.5896     -0.00000
     11       7.2050     -0.00000
     12       7.5193     -0.00000
     13       8.0520     -0.00000
     14       8.5223     -0.00000
     15       9.0065      0.00000
     16       9.6182      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6316      1.00000
      2      -6.7500      1.00000
      3      -5.3470      1.00000
      4      -3.4069      1.00000
      5      -0.9756      1.00000
      6       1.6277      1.00000
      7       3.2164      0.73158
      8       4.1849     -0.00000
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     10       5.5896     -0.00000
     11       7.2050     -0.00000
     12       7.5193     -0.00000
     13       8.0520     -0.00000
     14       8.5223     -0.00000
     15       9.0065      0.00000
     16       9.6182      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6316      1.00000
      2      -6.7500      1.00000
      3      -5.3470      1.00000
      4      -3.4069      1.00000
      5      -0.9756      1.00000
      6       1.6277      1.00000
      7       3.2164      0.73159
      8       4.1849     -0.00000
      9       5.1022     -0.00000
     10       5.5896     -0.00000
     11       7.2050     -0.00000
     12       7.5193     -0.00000
     13       8.0520     -0.00000
     14       8.5223     -0.00000
     15       9.0065      0.00000
     16       9.6182      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6392      1.00000
      2      -4.7543      1.00000
      3      -3.3496      1.00000
      4      -1.4469      1.00000
      5      -0.2120      1.00000
      6       0.4352      1.00000
      7       1.3173      1.00000
      8       2.3944      1.00000
      9       3.7940     -0.00074
     10       4.1387     -0.00000
     11       6.2533     -0.00000
     12       6.6966     -0.00000
     13       7.7250     -0.00000
     14       8.4463     -0.00000
     15       8.9023      0.00000
     16       9.5565      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6392      1.00000
      2      -4.7543      1.00000
      3      -3.3496      1.00000
      4      -1.4469      1.00000
      5      -0.2120      1.00000
      6       0.4352      1.00000
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      8       2.3944      1.00000
      9       3.7940     -0.00074
     10       4.1387     -0.00000
     11       6.2533     -0.00000
     12       6.6966     -0.00000
     13       7.7251     -0.00000
     14       8.4462     -0.00000
     15       8.9039      0.00000
     16       9.6782      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6392      1.00000
      2      -4.7543      1.00000
      3      -3.3496      1.00000
      4      -1.4469      1.00000
      5      -0.2120      1.00000
      6       0.4352      1.00000
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      8       2.3944      1.00000
      9       3.7940     -0.00074
     10       4.1387     -0.00000
     11       6.2533     -0.00000
     12       6.6966     -0.00000
     13       7.7251     -0.00000
     14       8.4462     -0.00000
     15       8.9020      0.00000
     16       9.4233      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6392      1.00000
      2      -4.7543      1.00000
      3      -3.3496      1.00000
      4      -1.4469      1.00000
      5      -0.2120      1.00000
      6       0.4352      1.00000
      7       1.3173      1.00000
      8       2.3944      1.00000
      9       3.7940     -0.00074
     10       4.1387     -0.00000
     11       6.2533     -0.00000
     12       6.6966     -0.00000
     13       7.7251     -0.00000
     14       8.4462     -0.00000
     15       8.9021      0.00000
     16       9.4298      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6392      1.00000
      2      -4.7543      1.00000
      3      -3.3496      1.00000
      4      -1.4469      1.00000
      5      -0.2120      1.00000
      6       0.4352      1.00000
      7       1.3173      1.00000
      8       2.3944      1.00000
      9       3.7940     -0.00074
     10       4.1387     -0.00000
     11       6.2533     -0.00000
     12       6.6966     -0.00000
     13       7.7251     -0.00000
     14       8.4462     -0.00000
     15       8.9020      0.00000
     16       9.4232      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6392      1.00000
      2      -4.7543      1.00000
      3      -3.3496      1.00000
      4      -1.4469      1.00000
      5      -0.2120      1.00000
      6       0.4352      1.00000
      7       1.3173      1.00000
      8       2.3944      1.00000
      9       3.7940     -0.00074
     10       4.1387     -0.00000
     11       6.2533     -0.00000
     12       6.6966     -0.00000
     13       7.7251     -0.00000
     14       8.4462     -0.00000
     15       8.9020      0.00000
     16       9.4230      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1616      1.00000
      2      -3.1293      1.00000
      3      -2.2853      1.00000
      4      -2.2542      1.00000
      5      -1.1132      1.00000
      6      -0.7069      1.00000
      7       0.8695      1.00000
      8       1.6279      1.00000
      9       3.5872     -0.02472
     10       3.7264     -0.00314
     11       5.8411     -0.00000
     12       6.2184     -0.00000
     13       7.4058     -0.00000
     14       8.1503     -0.00000
     15       8.9693      0.00000
     16       9.2726      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1616      1.00000
      2      -3.1293      1.00000
      3      -2.2853      1.00000
      4      -2.2542      1.00000
      5      -1.1132      1.00000
      6      -0.7069      1.00000
      7       0.8695      1.00000
      8       1.6279      1.00000
      9       3.5872     -0.02472
     10       3.7264     -0.00314
     11       5.8411     -0.00000
     12       6.2184     -0.00000
     13       7.4058     -0.00000
     14       8.1502     -0.00000
     15       8.9692      0.00000
     16       9.2698      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1616      1.00000
      2      -3.1293      1.00000
      3      -2.2853      1.00000
      4      -2.2542      1.00000
      5      -1.1133      1.00000
      6      -0.7069      1.00000
      7       0.8695      1.00000
      8       1.6279      1.00000
      9       3.5872     -0.02472
     10       3.7264     -0.00314
     11       5.8411     -0.00000
     12       6.2184     -0.00000
     13       7.4058     -0.00000
     14       8.1502     -0.00000
     15       8.9693      0.00000
     16       9.2710      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8800      1.00000
      2      -6.9992      1.00000
      3      -5.5972      1.00000
      4      -3.6568      1.00000
      5      -1.2188      1.00000
      6       1.4382      1.00000
      7       4.3206     -0.00000
      8       5.4937     -0.00000
      9       5.8694     -0.00000
     10       6.4614     -0.00000
     11       6.7446     -0.00000
     12       7.3101     -0.00000
     13       7.7782     -0.00000
     14       7.8967     -0.00000
     15       8.0085     -0.00000
     16       9.4483      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8800      1.00000
      2      -6.9992      1.00000
      3      -5.5972      1.00000
      4      -3.6568      1.00000
      5      -1.2188      1.00000
      6       1.4382      1.00000
      7       4.3206     -0.00000
      8       5.4937     -0.00000
      9       5.8694     -0.00000
     10       6.4614     -0.00000
     11       6.7446     -0.00000
     12       7.3101     -0.00000
     13       7.7782     -0.00000
     14       7.8967     -0.00000
     15       8.0085     -0.00000
     16       9.4539      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8800      1.00000
      2      -6.9992      1.00000
      3      -5.5972      1.00000
      4      -3.6568      1.00000
      5      -1.2188      1.00000
      6       1.4382      1.00000
      7       4.3206     -0.00000
      8       5.4937     -0.00000
      9       5.8694     -0.00000
     10       6.4614     -0.00000
     11       6.7446     -0.00000
     12       7.3101     -0.00000
     13       7.7782     -0.00000
     14       7.8967     -0.00000
     15       8.0085     -0.00000
     16       9.4484      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1371      1.00000
      2      -5.2537      1.00000
      3      -3.8470      1.00000
      4      -1.9202      1.00000
      5       0.4297      1.00000
      6       1.9512      1.00000
      7       2.7620      1.00088
      8       3.5044     -0.03455
      9       4.4173     -0.00000
     10       4.6388     -0.00000
     11       5.4670     -0.00000
     12       6.0873     -0.00000
     13       6.6198     -0.00000
     14       7.1587     -0.00000
     15       8.4766     -0.00000
     16       8.8402      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1371      1.00000
      2      -5.2537      1.00000
      3      -3.8470      1.00000
      4      -1.9202      1.00000
      5       0.4297      1.00000
      6       1.9512      1.00000
      7       2.7620      1.00088
      8       3.5044     -0.03455
      9       4.4173     -0.00000
     10       4.6388     -0.00000
     11       5.4670     -0.00000
     12       6.0873     -0.00000
     13       6.6198     -0.00000
     14       7.1587     -0.00000
     15       8.4765     -0.00000
     16       8.8390      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1371      1.00000
      2      -5.2537      1.00000
      3      -3.8470      1.00000
      4      -1.9202      1.00000
      5       0.4297      1.00000
      6       1.9512      1.00000
      7       2.7620      1.00088
      8       3.5044     -0.03455
      9       4.4173     -0.00000
     10       4.6388     -0.00000
     11       5.4670     -0.00000
     12       6.0873     -0.00000
     13       6.6198     -0.00000
     14       7.1587     -0.00000
     15       8.4762     -0.00000
     16       8.8373      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1371      1.00000
      2      -5.2537      1.00000
      3      -3.8470      1.00000
      4      -1.9202      1.00000
      5       0.4297      1.00000
      6       1.9512      1.00000
      7       2.7620      1.00088
      8       3.5044     -0.03455
      9       4.4173     -0.00000
     10       4.6388     -0.00000
     11       5.4670     -0.00000
     12       6.0873     -0.00000
     13       6.6198     -0.00000
     14       7.1587     -0.00000
     15       8.4759     -0.00000
     16       8.8384      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1371      1.00000
      2      -5.2537      1.00000
      3      -3.8470      1.00000
      4      -1.9202      1.00000
      5       0.4297      1.00000
      6       1.9512      1.00000
      7       2.7620      1.00088
      8       3.5044     -0.03455
      9       4.4173     -0.00000
     10       4.6388     -0.00000
     11       5.4670     -0.00000
     12       6.0873     -0.00000
     13       6.6198     -0.00000
     14       7.1587     -0.00000
     15       8.4760     -0.00000
     16       8.8398      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1371      1.00000
      2      -5.2537      1.00000
      3      -3.8470      1.00000
      4      -1.9202      1.00000
      5       0.4297      1.00000
      6       1.9512      1.00000
      7       2.7620      1.00088
      8       3.5044     -0.03455
      9       4.4173     -0.00000
     10       4.6388     -0.00000
     11       5.4670     -0.00000
     12       6.0873     -0.00000
     13       6.6198     -0.00000
     14       7.1587     -0.00000
     15       8.4929     -0.00000
     16       8.8751      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8897      1.00000
      2      -3.0098      1.00000
      3      -1.6243      1.00000
      4      -1.1575      1.00000
      5      -0.3711      1.00000
      6       0.2049      1.00000
      7       1.2989      1.00000
      8       2.8139      1.00267
      9       3.2035      0.77968
     10       4.1243     -0.00000
     11       4.7942     -0.00000
     12       5.6220     -0.00000
     13       5.8703     -0.00000
     14       6.7636     -0.00000
     15       7.9246     -0.00000
     16       8.3121     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8897      1.00000
      2      -3.0098      1.00000
      3      -1.6243      1.00000
      4      -1.1575      1.00000
      5      -0.3711      1.00000
      6       0.2049      1.00000
      7       1.2989      1.00000
      8       2.8139      1.00267
      9       3.2035      0.77969
     10       4.1243     -0.00000
     11       4.7942     -0.00000
     12       5.6220     -0.00000
     13       5.8703     -0.00000
     14       6.7636     -0.00000
     15       7.9245     -0.00000
     16       8.3157     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8897      1.00000
      2      -3.0098      1.00000
      3      -1.6243      1.00000
      4      -1.1575      1.00000
      5      -0.3711      1.00000
      6       0.2049      1.00000
      7       1.2989      1.00000
      8       2.8139      1.00267
      9       3.2035      0.77964
     10       4.1243     -0.00000
     11       4.7942     -0.00000
     12       5.6220     -0.00000
     13       5.8703     -0.00000
     14       6.7636     -0.00000
     15       7.9245     -0.00000
     16       8.3317     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8897      1.00000
      2      -3.0098      1.00000
      3      -1.6243      1.00000
      4      -1.1575      1.00000
      5      -0.3711      1.00000
      6       0.2049      1.00000
      7       1.2989      1.00000
      8       2.8138      1.00267
      9       3.2035      0.77969
     10       4.1243     -0.00000
     11       4.7942     -0.00000
     12       5.6220     -0.00000
     13       5.8703     -0.00000
     14       6.7636     -0.00000
     15       7.9245     -0.00000
     16       8.3125     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8897      1.00000
      2      -3.0098      1.00000
      3      -1.6243      1.00000
      4      -1.1575      1.00000
      5      -0.3711      1.00000
      6       0.2049      1.00000
      7       1.2989      1.00000
      8       2.8139      1.00267
      9       3.2035      0.77965
     10       4.1243     -0.00000
     11       4.7942     -0.00000
     12       5.6220     -0.00000
     13       5.8703     -0.00000
     14       6.7636     -0.00000
     15       7.9245     -0.00000
     16       8.3014     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8897      1.00000
      2      -3.0098      1.00000
      3      -1.6243      1.00000
      4      -1.1575      1.00000
      5      -0.3711      1.00000
      6       0.2049      1.00000
      7       1.2989      1.00000
      8       2.8139      1.00267
      9       3.2035      0.77968
     10       4.1243     -0.00000
     11       4.7942     -0.00000
     12       5.6220     -0.00000
     13       5.8703     -0.00000
     14       6.7636     -0.00000
     15       7.9245     -0.00000
     16       8.3505     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1379      1.00000
      2      -3.2578      1.00000
      3      -1.8607      1.00000
      4      -0.0181      1.00000
      5       1.2626      1.00000
      6       1.2653      1.00000
      7       1.7120      1.00000
      8       2.1450      1.00000
      9       2.8937      1.01079
     10       3.4087      0.04991
     11       4.1903     -0.00000
     12       5.3076     -0.00000
     13       5.3969     -0.00000
     14       6.0626     -0.00000
     15       7.8500     -0.00000
     16       7.9225     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1379      1.00000
      2      -3.2578      1.00000
      3      -1.8607      1.00000
      4      -0.0181      1.00000
      5       1.2626      1.00000
      6       1.2653      1.00000
      7       1.7120      1.00000
      8       2.1450      1.00000
      9       2.8937      1.01079
     10       3.4087      0.04988
     11       4.1903     -0.00000
     12       5.3076     -0.00000
     13       5.3969     -0.00000
     14       6.0626     -0.00000
     15       7.8497     -0.00000
     16       7.9211     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1379      1.00000
      2      -3.2578      1.00000
      3      -1.8607      1.00000
      4      -0.0181      1.00000
      5       1.2626      1.00000
      6       1.2653      1.00000
      7       1.7120      1.00000
      8       2.1450      1.00000
      9       2.8937      1.01079
     10       3.4087      0.04988
     11       4.1903     -0.00000
     12       5.3076     -0.00000
     13       5.3969     -0.00000
     14       6.0626     -0.00000
     15       7.8509     -0.00000
     16       7.9212     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6611      1.00000
      2      -1.6272      1.00000
      3      -0.7920      1.00000
      4      -0.7854      1.00000
      5       0.3342      1.00000
      6       0.7192      1.00000
      7       1.0533      1.00000
      8       1.7508      1.00000
      9       2.3441      1.00000
     10       2.6002      1.00001
     11       3.9193     -0.00003
     12       5.2173     -0.00000
     13       5.4137     -0.00000
     14       5.6383     -0.00000
     15       7.3054     -0.00000
     16       7.6294     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6611      1.00000
      2      -1.6272      1.00000
      3      -0.7920      1.00000
      4      -0.7854      1.00000
      5       0.3342      1.00000
      6       0.7192      1.00000
      7       1.0533      1.00000
      8       1.7508      1.00000
      9       2.3441      1.00000
     10       2.6002      1.00001
     11       3.9193     -0.00003
     12       5.2173     -0.00000
     13       5.4137     -0.00000
     14       5.6383     -0.00000
     15       7.3054     -0.00000
     16       7.6510     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6611      1.00000
      2      -1.6272      1.00000
      3      -0.7920      1.00000
      4      -0.7854      1.00000
      5       0.3342      1.00000
      6       0.7192      1.00000
      7       1.0533      1.00000
      8       1.7508      1.00000
      9       2.3441      1.00000
     10       2.6002      1.00001
     11       3.9193     -0.00003
     12       5.2173     -0.00000
     13       5.4137     -0.00000
     14       5.6383     -0.00000
     15       7.3053     -0.00000
     16       7.6419     -0.00000
 Fermi energy:         3.2750384109

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8568      1.00000
      2      -9.9819      1.00000
      3      -8.5949      1.00000
      4      -6.6688      1.00000
      5      -4.2585      1.00000
      6      -1.5044      1.00000
      7       1.7293      1.00000
      8       4.6936     -0.00000
      9       5.3656     -0.00000
     10       7.9174     -0.00000
     11       8.0091     -0.00000
     12      11.8940      0.00000
     13      12.2061      0.00000
     14      16.0890      0.00000
     15      16.0967      0.00000
     16      16.1576      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6090      1.00000
      2      -9.7337      1.00000
      3      -8.3453      1.00000
      4      -6.4173      1.00000
      5      -4.0017      1.00000
      6      -1.2533      1.00000
      7       1.9838      1.00000
      8       4.9112     -0.00000
      9       5.5732     -0.00000
     10       8.1168     -0.00000
     11       8.2048     -0.00000
     12      12.0303      0.00000
     13      12.3112      0.00000
     14      12.8437      0.00000
     15      13.5732      0.00000
     16      14.2180      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6090      1.00000
      2      -9.7337      1.00000
      3      -8.3453      1.00000
      4      -6.4173      1.00000
      5      -4.0017      1.00000
      6      -1.2533      1.00000
      7       1.9838      1.00000
      8       4.9112     -0.00000
      9       5.5732     -0.00000
     10       8.1168     -0.00000
     11       8.2048     -0.00000
     12      12.0303      0.00000
     13      12.3112      0.00000
     14      12.8437      0.00000
     15      13.5732      0.00000
     16      14.2080      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6090      1.00000
      2      -9.7337      1.00000
      3      -8.3453      1.00000
      4      -6.4173      1.00000
      5      -4.0017      1.00000
      6      -1.2533      1.00000
      7       1.9838      1.00000
      8       4.9112     -0.00000
      9       5.5732     -0.00000
     10       8.1168     -0.00000
     11       8.2048     -0.00000
     12      12.0303      0.00000
     13      12.3112      0.00000
     14      12.8437      0.00000
     15      13.5732      0.00000
     16      14.2105      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8655      1.00000
      2      -8.9887      1.00000
      3      -7.5965      1.00000
      4      -5.6630      1.00000
      5      -3.2340      1.00000
      6      -0.5035      1.00000
      7       2.7211      1.00033
      8       5.5339     -0.00000
      9       6.1873     -0.00000
     10       8.4045     -0.00000
     11       8.7524      0.00000
     12       9.2824      0.00000
     13       9.7102      0.00000
     14      10.7835      0.00000
     15      12.3072      0.00000
     16      12.6412      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8655      1.00000
      2      -8.9887      1.00000
      3      -7.5965      1.00000
      4      -5.6630      1.00000
      5      -3.2340      1.00000
      6      -0.5035      1.00000
      7       2.7211      1.00033
      8       5.5339     -0.00000
      9       6.1873     -0.00000
     10       8.4045     -0.00000
     11       8.7524      0.00000
     12       9.2824      0.00000
     13       9.7102      0.00000
     14      10.7835      0.00000
     15      12.3069      0.00000
     16      12.6362      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8655      1.00000
      2      -8.9887      1.00000
      3      -7.5965      1.00000
      4      -5.6630      1.00000
      5      -3.2340      1.00000
      6      -0.5035      1.00000
      7       2.7211      1.00033
      8       5.5339     -0.00000
      9       6.1873     -0.00000
     10       8.4045     -0.00000
     11       8.7524      0.00000
     12       9.2824      0.00000
     13       9.7102      0.00000
     14      10.7835      0.00000
     15      12.3070      0.00000
     16      12.6361      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6253      1.00000
      2      -7.7458      1.00000
      3      -6.3472      1.00000
      4      -4.4076      1.00000
      5      -1.9673      1.00000
      6       0.7201      1.00000
      7       3.7402     -0.00236
      8       5.0379     -0.00000
      9       5.9239     -0.00000
     10       6.7366     -0.00000
     11       7.1791     -0.00000
     12       7.3247     -0.00000
     13       8.8451      0.00000
     14       9.7241      0.00000
     15       9.9685      0.00000
     16      10.8669      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6253      1.00000
      2      -7.7458      1.00000
      3      -6.3472      1.00000
      4      -4.4076      1.00000
      5      -1.9673      1.00000
      6       0.7201      1.00000
      7       3.7402     -0.00236
      8       5.0379     -0.00000
      9       5.9239     -0.00000
     10       6.7366     -0.00000
     11       7.1791     -0.00000
     12       7.3247     -0.00000
     13       8.8451      0.00000
     14       9.7241      0.00000
     15       9.9685      0.00000
     16      10.8669      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6253      1.00000
      2      -7.7458      1.00000
      3      -6.3472      1.00000
      4      -4.4076      1.00000
      5      -1.9673      1.00000
      6       0.7201      1.00000
      7       3.7402     -0.00236
      8       5.0379     -0.00000
      9       5.9239     -0.00000
     10       6.7366     -0.00000
     11       7.1791     -0.00000
     12       7.3247     -0.00000
     13       8.8451      0.00000
     14       9.7241      0.00000
     15       9.9685      0.00000
     16      10.8669      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8855      1.00000
      2      -6.0020      1.00000
      3      -4.5968      1.00000
      4      -2.6615      1.00000
      5      -0.2846      1.00000
      6       1.2255      1.00000
      7       2.0813      1.00000
      8       2.8506      1.00536
      9       3.7534     -0.00182
     10       5.4988     -0.00000
     11       5.7032     -0.00000
     12       7.7221     -0.00000
     13       8.2166     -0.00000
     14       8.6909     -0.00000
     15       9.9694      0.00000
     16      10.8743      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8855      1.00000
      2      -6.0020      1.00000
      3      -4.5967      1.00000
      4      -2.6615      1.00000
      5      -0.2846      1.00000
      6       1.2255      1.00000
      7       2.0813      1.00000
      8       2.8506      1.00536
      9       3.7534     -0.00182
     10       5.4988     -0.00000
     11       5.7032     -0.00000
     12       7.7221     -0.00000
     13       8.2166     -0.00000
     14       8.6909     -0.00000
     15       9.9694      0.00000
     16      10.8999      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8855      1.00000
      2      -6.0020      1.00000
      3      -4.5967      1.00000
      4      -2.6615      1.00000
      5      -0.2846      1.00000
      6       1.2255      1.00000
      7       2.0813      1.00000
      8       2.8506      1.00536
      9       3.7534     -0.00182
     10       5.4988     -0.00000
     11       5.7032     -0.00000
     12       7.7221     -0.00000
     13       8.2165     -0.00000
     14       8.6909     -0.00000
     15       9.9694      0.00000
     16      10.9431      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6421      1.00000
      2      -3.7572      1.00000
      3      -2.3660      1.00000
      4      -1.9080      1.00000
      5      -1.1042      1.00000
      6      -0.5108      1.00000
      7       0.5729      1.00000
      8       2.1925      1.00000
      9       2.6158      1.00002
     10       4.6516     -0.00000
     11       4.8858     -0.00000
     12       7.1673     -0.00000
     13       7.6172     -0.00000
     14       9.7835      0.00000
     15       9.9965      0.00000
     16      10.5063      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6421      1.00000
      2      -3.7572      1.00000
      3      -2.3660      1.00000
      4      -1.9080      1.00000
      5      -1.1042      1.00000
      6      -0.5108      1.00000
      7       0.5729      1.00000
      8       2.1925      1.00000
      9       2.6158      1.00002
     10       4.6516     -0.00000
     11       4.8858     -0.00000
     12       7.1673     -0.00000
     13       7.6172     -0.00000
     14       9.7835      0.00000
     15       9.9965      0.00000
     16      10.4405      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6421      1.00000
      2      -3.7572      1.00000
      3      -2.3660      1.00000
      4      -1.9080      1.00000
      5      -1.1042      1.00000
      6      -0.5108      1.00000
      7       0.5729      1.00000
      8       2.1925      1.00000
      9       2.6158      1.00002
     10       4.6516     -0.00000
     11       4.8858     -0.00000
     12       7.1673     -0.00000
     13       7.6172     -0.00000
     14       9.7835      0.00000
     15       9.9962      0.00000
     16      10.5100      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1134      1.00000
      2      -9.2371      1.00000
      3      -7.8461      1.00000
      4      -5.9144      1.00000
      5      -3.4894      1.00000
      6      -0.7526      1.00000
      7       2.4806      1.00000
      8       5.3353     -0.00000
      9       5.9853     -0.00000
     10       8.4963     -0.00000
     11       8.5592     -0.00000
     12      11.0218      0.00000
     13      11.0459      0.00000
     14      11.5102      0.00000
     15      11.6385      0.00000
     16      12.5382      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1134      1.00000
      2      -9.2371      1.00000
      3      -7.8461      1.00000
      4      -5.9144      1.00000
      5      -3.4894      1.00000
      6      -0.7526      1.00000
      7       2.4806      1.00000
      8       5.3353     -0.00000
      9       5.9853     -0.00000
     10       8.4963     -0.00000
     11       8.5592     -0.00000
     12      11.0218      0.00000
     13      11.0459      0.00000
     14      11.5101      0.00000
     15      11.6390      0.00000
     16      12.5531      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1134      1.00000
      2      -9.2371      1.00000
      3      -7.8461      1.00000
      4      -5.9144      1.00000
      5      -3.4894      1.00000
      6      -0.7526      1.00000
      7       2.4806      1.00000
      8       5.3353     -0.00000
      9       5.9853     -0.00000
     10       8.4963     -0.00000
     11       8.5592     -0.00000
     12      11.0218      0.00000
     13      11.0459      0.00000
     14      11.5102      0.00000
     15      11.6383      0.00000
     16      12.5161      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1216      1.00000
      2      -8.2433      1.00000
      3      -6.8472      1.00000
      4      -4.9096      1.00000
      5      -2.4716      1.00000
      6       0.2383      1.00000
      7       3.4108      0.04497
      8       6.0189     -0.00000
      9       6.7377     -0.00000
     10       7.3212     -0.00000
     11       7.8748     -0.00000
     12       8.9782      0.00000
     13       9.1474      0.00000
     14       9.5960      0.00000
     15       9.8172      0.00000
     16      10.2402      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1216      1.00000
      2      -8.2433      1.00000
      3      -6.8472      1.00000
      4      -4.9096      1.00000
      5      -2.4716      1.00000
      6       0.2383      1.00000
      7       3.4108      0.04497
      8       6.0189     -0.00000
      9       6.7377     -0.00000
     10       7.3212     -0.00000
     11       7.8748     -0.00000
     12       8.9782      0.00000
     13       9.1474      0.00000
     14       9.5960      0.00000
     15       9.8172      0.00000
     16      10.2406      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1216      1.00000
      2      -8.2433      1.00000
      3      -6.8472      1.00000
      4      -4.9096      1.00000
      5      -2.4716      1.00000
      6       0.2383      1.00000
      7       3.4108      0.04497
      8       6.0189     -0.00000
      9       6.7377     -0.00000
     10       7.3212     -0.00000
     11       7.8748     -0.00000
     12       8.9782      0.00000
     13       9.1474      0.00000
     14       9.5960      0.00000
     15       9.8171      0.00000
     16      10.2397      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1216      1.00000
      2      -8.2433      1.00000
      3      -6.8472      1.00000
      4      -4.9096      1.00000
      5      -2.4716      1.00000
      6       0.2383      1.00000
      7       3.4108      0.04497
      8       6.0189     -0.00000
      9       6.7377     -0.00000
     10       7.3212     -0.00000
     11       7.8748     -0.00000
     12       8.9782      0.00000
     13       9.1474      0.00000
     14       9.5960      0.00000
     15       9.8171      0.00000
     16      10.2398      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1216      1.00000
      2      -8.2433      1.00000
      3      -6.8472      1.00000
      4      -4.9096      1.00000
      5      -2.4716      1.00000
      6       0.2383      1.00000
      7       3.4108      0.04497
      8       6.0189     -0.00000
      9       6.7377     -0.00000
     10       7.3212     -0.00000
     11       7.8748     -0.00000
     12       8.9782      0.00000
     13       9.1474      0.00000
     14       9.5960      0.00000
     15       9.8171      0.00000
     16      10.2395      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1216      1.00000
      2      -8.2433      1.00000
      3      -6.8472      1.00000
      4      -4.9096      1.00000
      5      -2.4716      1.00000
      6       0.2383      1.00000
      7       3.4108      0.04497
      8       6.0189     -0.00000
      9       6.7377     -0.00000
     10       7.3212     -0.00000
     11       7.8748     -0.00000
     12       8.9782      0.00000
     13       9.1474      0.00000
     14       9.5960      0.00000
     15       9.8171      0.00000
     16      10.2397      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6316      1.00000
      2      -6.7500      1.00000
      3      -5.3470      1.00000
      4      -3.4069      1.00000
      5      -0.9756      1.00000
      6       1.6277      1.00000
      7       3.2164      0.73157
      8       4.1850     -0.00000
      9       5.1022     -0.00000
     10       5.5896     -0.00000
     11       7.2050     -0.00000
     12       7.5193     -0.00000
     13       8.0520     -0.00000
     14       8.5223     -0.00000
     15       9.0065      0.00000
     16       9.6182      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6316      1.00000
      2      -6.7500      1.00000
      3      -5.3470      1.00000
      4      -3.4069      1.00000
      5      -0.9756      1.00000
      6       1.6277      1.00000
      7       3.2164      0.73156
      8       4.1850     -0.00000
      9       5.1022     -0.00000
     10       5.5896     -0.00000
     11       7.2050     -0.00000
     12       7.5193     -0.00000
     13       8.0520     -0.00000
     14       8.5223     -0.00000
     15       9.0065      0.00000
     16       9.6182      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6316      1.00000
      2      -6.7500      1.00000
      3      -5.3470      1.00000
      4      -3.4069      1.00000
      5      -0.9756      1.00000
      6       1.6277      1.00000
      7       3.2164      0.73156
      8       4.1850     -0.00000
      9       5.1022     -0.00000
     10       5.5896     -0.00000
     11       7.2050     -0.00000
     12       7.5193     -0.00000
     13       8.0520     -0.00000
     14       8.5223     -0.00000
     15       9.0065      0.00000
     16       9.6182      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6316      1.00000
      2      -6.7500      1.00000
      3      -5.3470      1.00000
      4      -3.4069      1.00000
      5      -0.9756      1.00000
      6       1.6277      1.00000
      7       3.2164      0.73157
      8       4.1850     -0.00000
      9       5.1022     -0.00000
     10       5.5896     -0.00000
     11       7.2050     -0.00000
     12       7.5193     -0.00000
     13       8.0520     -0.00000
     14       8.5223     -0.00000
     15       9.0065      0.00000
     16       9.6182      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6316      1.00000
      2      -6.7500      1.00000
      3      -5.3470      1.00000
      4      -3.4069      1.00000
      5      -0.9756      1.00000
      6       1.6277      1.00000
      7       3.2164      0.73156
      8       4.1850     -0.00000
      9       5.1022     -0.00000
     10       5.5896     -0.00000
     11       7.2050     -0.00000
     12       7.5193     -0.00000
     13       8.0520     -0.00000
     14       8.5223     -0.00000
     15       9.0065      0.00000
     16       9.6182      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6316      1.00000
      2      -6.7500      1.00000
      3      -5.3470      1.00000
      4      -3.4069      1.00000
      5      -0.9756      1.00000
      6       1.6277      1.00000
      7       3.2164      0.73156
      8       4.1850     -0.00000
      9       5.1022     -0.00000
     10       5.5896     -0.00000
     11       7.2050     -0.00000
     12       7.5193     -0.00000
     13       8.0520     -0.00000
     14       8.5223     -0.00000
     15       9.0065      0.00000
     16       9.6182      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6392      1.00000
      2      -4.7543      1.00000
      3      -3.3496      1.00000
      4      -1.4469      1.00000
      5      -0.2120      1.00000
      6       0.4352      1.00000
      7       1.3173      1.00000
      8       2.3944      1.00000
      9       3.7940     -0.00074
     10       4.1387     -0.00000
     11       6.2533     -0.00000
     12       6.6966     -0.00000
     13       7.7251     -0.00000
     14       8.4462     -0.00000
     15       8.9020      0.00000
     16       9.4234      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6392      1.00000
      2      -4.7543      1.00000
      3      -3.3496      1.00000
      4      -1.4469      1.00000
      5      -0.2120      1.00000
      6       0.4352      1.00000
      7       1.3173      1.00000
      8       2.3944      1.00000
      9       3.7940     -0.00074
     10       4.1387     -0.00000
     11       6.2533     -0.00000
     12       6.6966     -0.00000
     13       7.7251     -0.00000
     14       8.4462     -0.00000
     15       8.9022      0.00000
     16       9.5958      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6392      1.00000
      2      -4.7543      1.00000
      3      -3.3496      1.00000
      4      -1.4469      1.00000
      5      -0.2120      1.00000
      6       0.4352      1.00000
      7       1.3173      1.00000
      8       2.3944      1.00000
      9       3.7940     -0.00074
     10       4.1387     -0.00000
     11       6.2533     -0.00000
     12       6.6966     -0.00000
     13       7.7251     -0.00000
     14       8.4462     -0.00000
     15       8.9020      0.00000
     16       9.4229      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6392      1.00000
      2      -4.7543      1.00000
      3      -3.3496      1.00000
      4      -1.4469      1.00000
      5      -0.2120      1.00000
      6       0.4352      1.00000
      7       1.3173      1.00000
      8       2.3944      1.00000
      9       3.7940     -0.00074
     10       4.1387     -0.00000
     11       6.2533     -0.00000
     12       6.6966     -0.00000
     13       7.7251     -0.00000
     14       8.4462     -0.00000
     15       8.9020      0.00000
     16       9.4230      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6392      1.00000
      2      -4.7543      1.00000
      3      -3.3496      1.00000
      4      -1.4469      1.00000
      5      -0.2120      1.00000
      6       0.4352      1.00000
      7       1.3173      1.00000
      8       2.3944      1.00000
      9       3.7940     -0.00074
     10       4.1387     -0.00000
     11       6.2533     -0.00000
     12       6.6966     -0.00000
     13       7.7251     -0.00000
     14       8.4462     -0.00000
     15       8.9020      0.00000
     16       9.4257      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6392      1.00000
      2      -4.7543      1.00000
      3      -3.3496      1.00000
      4      -1.4469      1.00000
      5      -0.2120      1.00000
      6       0.4352      1.00000
      7       1.3173      1.00000
      8       2.3944      1.00000
      9       3.7940     -0.00074
     10       4.1387     -0.00000
     11       6.2533     -0.00000
     12       6.6966     -0.00000
     13       7.7251     -0.00000
     14       8.4463     -0.00000
     15       8.9022      0.00000
     16       9.5185      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1616      1.00000
      2      -3.1292      1.00000
      3      -2.2853      1.00000
      4      -2.2542      1.00000
      5      -1.1132      1.00000
      6      -0.7069      1.00000
      7       0.8695      1.00000
      8       1.6279      1.00000
      9       3.5872     -0.02472
     10       3.7264     -0.00314
     11       5.8411     -0.00000
     12       6.2184     -0.00000
     13       7.4058     -0.00000
     14       8.1502     -0.00000
     15       8.9692      0.00000
     16       9.2700      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1616      1.00000
      2      -3.1292      1.00000
      3      -2.2853      1.00000
      4      -2.2542      1.00000
      5      -1.1132      1.00000
      6      -0.7069      1.00000
      7       0.8695      1.00000
      8       1.6279      1.00000
      9       3.5872     -0.02472
     10       3.7264     -0.00314
     11       5.8411     -0.00000
     12       6.2184     -0.00000
     13       7.4058     -0.00000
     14       8.1502     -0.00000
     15       8.9692      0.00000
     16       9.2702      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1616      1.00000
      2      -3.1292      1.00000
      3      -2.2853      1.00000
      4      -2.2542      1.00000
      5      -1.1132      1.00000
      6      -0.7069      1.00000
      7       0.8695      1.00000
      8       1.6279      1.00000
      9       3.5872     -0.02472
     10       3.7264     -0.00314
     11       5.8411     -0.00000
     12       6.2184     -0.00000
     13       7.4058     -0.00000
     14       8.1502     -0.00000
     15       8.9692      0.00000
     16       9.2697      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8800      1.00000
      2      -6.9992      1.00000
      3      -5.5972      1.00000
      4      -3.6568      1.00000
      5      -1.2188      1.00000
      6       1.4382      1.00000
      7       4.3206     -0.00000
      8       5.4937     -0.00000
      9       5.8695     -0.00000
     10       6.4614     -0.00000
     11       6.7446     -0.00000
     12       7.3101     -0.00000
     13       7.7782     -0.00000
     14       7.8966     -0.00000
     15       8.0085     -0.00000
     16       9.5146      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8800      1.00000
      2      -6.9992      1.00000
      3      -5.5972      1.00000
      4      -3.6568      1.00000
      5      -1.2188      1.00000
      6       1.4382      1.00000
      7       4.3207     -0.00000
      8       5.4937     -0.00000
      9       5.8695     -0.00000
     10       6.4614     -0.00000
     11       6.7446     -0.00000
     12       7.3101     -0.00000
     13       7.7782     -0.00000
     14       7.8966     -0.00000
     15       8.0085     -0.00000
     16       9.5116      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8800      1.00000
      2      -6.9992      1.00000
      3      -5.5972      1.00000
      4      -3.6568      1.00000
      5      -1.2188      1.00000
      6       1.4382      1.00000
      7       4.3206     -0.00000
      8       5.4937     -0.00000
      9       5.8695     -0.00000
     10       6.4614     -0.00000
     11       6.7446     -0.00000
     12       7.3101     -0.00000
     13       7.7782     -0.00000
     14       7.8966     -0.00000
     15       8.0085     -0.00000
     16       9.4489      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1371      1.00000
      2      -5.2537      1.00000
      3      -3.8470      1.00000
      4      -1.9202      1.00000
      5       0.4297      1.00000
      6       1.9512      1.00000
      7       2.7620      1.00088
      8       3.5044     -0.03455
      9       4.4173     -0.00000
     10       4.6388     -0.00000
     11       5.4670     -0.00000
     12       6.0873     -0.00000
     13       6.6198     -0.00000
     14       7.1587     -0.00000
     15       8.4761     -0.00000
     16       8.8379      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1371      1.00000
      2      -5.2537      1.00000
      3      -3.8470      1.00000
      4      -1.9202      1.00000
      5       0.4297      1.00000
      6       1.9512      1.00000
      7       2.7620      1.00088
      8       3.5044     -0.03455
      9       4.4173     -0.00000
     10       4.6388     -0.00000
     11       5.4670     -0.00000
     12       6.0873     -0.00000
     13       6.6198     -0.00000
     14       7.1587     -0.00000
     15       8.4788     -0.00000
     16       8.8463      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1371      1.00000
      2      -5.2537      1.00000
      3      -3.8470      1.00000
      4      -1.9202      1.00000
      5       0.4297      1.00000
      6       1.9512      1.00000
      7       2.7620      1.00088
      8       3.5044     -0.03455
      9       4.4173     -0.00000
     10       4.6388     -0.00000
     11       5.4670     -0.00000
     12       6.0873     -0.00000
     13       6.6198     -0.00000
     14       7.1587     -0.00000
     15       8.4773     -0.00000
     16       8.8436      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1371      1.00000
      2      -5.2537      1.00000
      3      -3.8470      1.00000
      4      -1.9202      1.00000
      5       0.4297      1.00000
      6       1.9512      1.00000
      7       2.7620      1.00088
      8       3.5044     -0.03455
      9       4.4173     -0.00000
     10       4.6388     -0.00000
     11       5.4670     -0.00000
     12       6.0873     -0.00000
     13       6.6198     -0.00000
     14       7.1587     -0.00000
     15       8.4761     -0.00000
     16       8.8375      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1371      1.00000
      2      -5.2537      1.00000
      3      -3.8470      1.00000
      4      -1.9202      1.00000
      5       0.4297      1.00000
      6       1.9512      1.00000
      7       2.7620      1.00088
      8       3.5044     -0.03455
      9       4.4173     -0.00000
     10       4.6388     -0.00000
     11       5.4670     -0.00000
     12       6.0873     -0.00000
     13       6.6198     -0.00000
     14       7.1587     -0.00000
     15       8.4766     -0.00000
     16       8.8812      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1371      1.00000
      2      -5.2537      1.00000
      3      -3.8470      1.00000
      4      -1.9202      1.00000
      5       0.4297      1.00000
      6       1.9512      1.00000
      7       2.7620      1.00088
      8       3.5044     -0.03455
      9       4.4173     -0.00000
     10       4.6388     -0.00000
     11       5.4670     -0.00000
     12       6.0873     -0.00000
     13       6.6198     -0.00000
     14       7.1587     -0.00000
     15       8.4762     -0.00000
     16       8.8371      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8897      1.00000
      2      -3.0098      1.00000
      3      -1.6243      1.00000
      4      -1.1575      1.00000
      5      -0.3711      1.00000
      6       0.2049      1.00000
      7       1.2989      1.00000
      8       2.8139      1.00267
      9       3.2035      0.77968
     10       4.1243     -0.00000
     11       4.7942     -0.00000
     12       5.6220     -0.00000
     13       5.8703     -0.00000
     14       6.7636     -0.00000
     15       7.9245     -0.00000
     16       8.3000     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8897      1.00000
      2      -3.0098      1.00000
      3      -1.6243      1.00000
      4      -1.1575      1.00000
      5      -0.3711      1.00000
      6       0.2049      1.00000
      7       1.2989      1.00000
      8       2.8139      1.00267
      9       3.2035      0.77967
     10       4.1243     -0.00000
     11       4.7942     -0.00000
     12       5.6220     -0.00000
     13       5.8703     -0.00000
     14       6.7636     -0.00000
     15       7.9245     -0.00000
     16       8.3325     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8897      1.00000
      2      -3.0098      1.00000
      3      -1.6243      1.00000
      4      -1.1575      1.00000
      5      -0.3711      1.00000
      6       0.2049      1.00000
      7       1.2989      1.00000
      8       2.8139      1.00267
      9       3.2035      0.77967
     10       4.1243     -0.00000
     11       4.7942     -0.00000
     12       5.6220     -0.00000
     13       5.8703     -0.00000
     14       6.7636     -0.00000
     15       7.9245     -0.00000
     16       8.3112     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8897      1.00000
      2      -3.0098      1.00000
      3      -1.6243      1.00000
      4      -1.1575      1.00000
      5      -0.3711      1.00000
      6       0.2049      1.00000
      7       1.2989      1.00000
      8       2.8139      1.00268
      9       3.2035      0.77966
     10       4.1243     -0.00000
     11       4.7942     -0.00000
     12       5.6220     -0.00000
     13       5.8703     -0.00000
     14       6.7636     -0.00000
     15       7.9245     -0.00000
     16       8.3488     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8897      1.00000
      2      -3.0098      1.00000
      3      -1.6243      1.00000
      4      -1.1575      1.00000
      5      -0.3711      1.00000
      6       0.2049      1.00000
      7       1.2989      1.00000
      8       2.8139      1.00267
      9       3.2035      0.77969
     10       4.1243     -0.00000
     11       4.7942     -0.00000
     12       5.6220     -0.00000
     13       5.8703     -0.00000
     14       6.7636     -0.00000
     15       7.9245     -0.00000
     16       8.3148     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8897      1.00000
      2      -3.0098      1.00000
      3      -1.6243      1.00000
      4      -1.1575      1.00000
      5      -0.3711      1.00000
      6       0.2049      1.00000
      7       1.2989      1.00000
      8       2.8139      1.00267
      9       3.2035      0.77968
     10       4.1243     -0.00000
     11       4.7942     -0.00000
     12       5.6220     -0.00000
     13       5.8703     -0.00000
     14       6.7636     -0.00000
     15       7.9247     -0.00000
     16       8.3288     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1379      1.00000
      2      -3.2578      1.00000
      3      -1.8607      1.00000
      4      -0.0181      1.00000
      5       1.2626      1.00000
      6       1.2653      1.00000
      7       1.7120      1.00000
      8       2.1450      1.00000
      9       2.8937      1.01079
     10       3.4087      0.04987
     11       4.1903     -0.00000
     12       5.3076     -0.00000
     13       5.3969     -0.00000
     14       6.0626     -0.00000
     15       7.8506     -0.00000
     16       7.9213     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1379      1.00000
      2      -3.2578      1.00000
      3      -1.8607      1.00000
      4      -0.0181      1.00000
      5       1.2626      1.00000
      6       1.2653      1.00000
      7       1.7120      1.00000
      8       2.1450      1.00000
      9       2.8937      1.01079
     10       3.4087      0.04990
     11       4.1903     -0.00000
     12       5.3076     -0.00000
     13       5.3969     -0.00000
     14       6.0626     -0.00000
     15       7.8491     -0.00000
     16       7.9211     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1379      1.00000
      2      -3.2578      1.00000
      3      -1.8607      1.00000
      4      -0.0181      1.00000
      5       1.2626      1.00000
      6       1.2653      1.00000
      7       1.7120      1.00000
      8       2.1450      1.00000
      9       2.8937      1.01079
     10       3.4087      0.04990
     11       4.1903     -0.00000
     12       5.3076     -0.00000
     13       5.3969     -0.00000
     14       6.0626     -0.00000
     15       7.8505     -0.00000
     16       7.9212     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6611      1.00000
      2      -1.6272      1.00000
      3      -0.7920      1.00000
      4      -0.7854      1.00000
      5       0.3342      1.00000
      6       0.7192      1.00000
      7       1.0533      1.00000
      8       1.7508      1.00000
      9       2.3441      1.00000
     10       2.6002      1.00001
     11       3.9193     -0.00003
     12       5.2173     -0.00000
     13       5.4137     -0.00000
     14       5.6383     -0.00000
     15       7.3052     -0.00000
     16       7.6493     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6611      1.00000
      2      -1.6272      1.00000
      3      -0.7920      1.00000
      4      -0.7854      1.00000
      5       0.3342      1.00000
      6       0.7192      1.00000
      7       1.0533      1.00000
      8       1.7508      1.00000
      9       2.3441      1.00000
     10       2.6002      1.00001
     11       3.9193     -0.00003
     12       5.2173     -0.00000
     13       5.4137     -0.00000
     14       5.6383     -0.00000
     15       7.3054     -0.00000
     16       7.6300     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6611      1.00000
      2      -1.6272      1.00000
      3      -0.7920      1.00000
      4      -0.7854      1.00000
      5       0.3342      1.00000
      6       0.7192      1.00000
      7       1.0533      1.00000
      8       1.7508      1.00000
      9       2.3441      1.00000
     10       2.6002      1.00001
     11       3.9193     -0.00003
     12       5.2173     -0.00000
     13       5.4137     -0.00000
     14       5.6383     -0.00000
     15       7.3053     -0.00000
     16       7.6297     -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
116.237 -62.082  -0.000  -0.058  -0.000   0.000  -0.026   0.000
-62.082  33.159   0.000   0.022   0.000  -0.000   0.015  -0.000
 -0.000   0.000   2.117   0.000   0.000  -0.328  -0.000  -0.000
 -0.058   0.022   0.000   1.659  -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
 -0.026   0.015  -0.000  -0.255   0.000  -0.000   0.039  -0.000
  0.000  -0.000  -0.000   0.000  -0.328   0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   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      0.0009: real time      0.0009
    FORHF :  cpu time    198.5833: real time    199.3251
    FORNL :  cpu time      0.0787: real time      0.0790
    FORCOR:  cpu time      1.1825: real time      1.1852
    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
 -----------------------------------------------------------------------------------------------
   -.519E-05 -.827E-06 0.183E+03   0.505E-13 0.258E-13 -.182E+03   0.597E-05 0.851E-06 -.125E+01
   -.541E-05 0.347E-05 0.912E+02   -.421E-14 0.426E-14 -.913E+02   0.686E-05 -.350E-05 0.343E+00
   0.241E-06 -.590E-05 -.290E-02   -.131E-12 -.813E-13 0.585E-11   -.516E-05 0.413E-05 0.471E-03
   -.679E-05 0.581E-05 -.912E+02   0.138E-12 0.792E-13 0.913E+02   0.425E-06 -.857E-05 -.356E+00
   0.653E-05 0.207E-05 -.183E+03   -.486E-13 -.245E-13 0.182E+03   -.751E-05 -.267E-06 0.126E+01
 -----------------------------------------------------------------------------------------------
   -.117E-04 0.448E-05 -.690E-03   0.439E-14 0.346E-14 0.000E+00   0.579E-06 -.736E-05 -.385E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000002      0.000000     -0.101697
      0.00000      0.00000      2.33311         0.000004      0.000001      0.192113
      1.42873      0.82488      4.66621        -0.000003     -0.000002     -0.001444
      2.85746      1.64976      6.99932        -0.000005     -0.000002     -0.195588
      0.00000      0.00000      9.33242         0.000002      0.000003      0.106616
 -----------------------------------------------------------------------------------
    total drift:                               -0.000012     -0.000003     -0.004686


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88289919 eV

  energy  without entropy=      -13.87947225  energy(sigma->0) =      -13.88175688
 
 d Force =-0.3848446E-02[-0.804E-02, 0.340E-03]  d Energy =-0.3766607E-02-0.818E-04
 d Force =-0.1636601E+00[-0.197E+00,-0.130E+00]  d Ewald  =-0.1636945E+00 0.344E-04


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


    POTLOK:  cpu time      1.1949: real time      1.1978


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


 -----------------------------------------------------------------------------
|                                                                             |
|     EEEEEEE  RRRRRR   RRRRRR   OOOOOOO  RRRRRR      ###     ###     ###     |
|     E        R     R  R     R  O     O  R     R     ###     ###     ###     |
|     E        R     R  R     R  O     O  R     R     ###     ###     ###     |
|     EEEEE    RRRRRR   RRRRRR   O     O  RRRRRR       #       #       #      |
|     E        R   R    R   R    O     O  R   R                               |
|     E        R    R   R    R   O     O  R    R      ###     ###     ###     |
|     EEEEEEE  R     R  R     R  OOOOOOO  R     R     ###     ###     ###     |
|                                                                             |
|     ZBRENT: fatal error in bracketing                                       |
|      please rerun with smaller EDIFF, or copy CONTCAR                       |
|      to POSCAR and continue                                                 |
|                                                                             |
|       ---->  I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <----       |
|                                                                             |
 -----------------------------------------------------------------------------

