 vasp.6.3.2 27Jun22 (build Jan 30 2023 11:23:05) complex                        
  
 executed on             LinuxIFC date 2023.02.23  13:34:33
 running on   16 total cores
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


 INCAR:
   SYSTEM = Al Lattice Relaxation  HSE06-1/2x vdW-DF2, Ionic Relaxation
   GGA = PE
   LHFCALC = .TRUE.
   HFSCREEN = 0.2
   AEXX = 0.5
   AGGAC = 0.0
   LUSE_VDW = .TRUE.
   ZAB_VDW = -1.8667
   LASPH = .TRUE.
   PREC = Accurate
   ALGO = Damped
   TIME = 0.2
   ENCUT = 400
   NELM = 100
   NELMIN = 2
   ICHARGE = 1
   ISTART = 1
   ISPIN = 2
   ISYM = 0
   ISMEAR = 1
   SIGMA = 0.2
   IBRION = 1
   NSW = 100
   EDIFFG = -0.005
   ADDGRID = .TRUE.
   EDIFF = 1.E-5
   LCHARGE = .TRUE.
   LWAVE = .TRUE.
   NPAR = 4
   DEFAULT = Nr_Cores
   OPTIMUM = sqrt(Nr_Cores) and int multpl of Nr_Cores
   KPAR = 1
   LPLANE = .TRUE.
   NSIM = 4

 POTCAR:    PAW_PBE Al 04Jan2001                  
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     You use a magnetic or noncollinear calculation, but did not specify     |
|     the initial magnetic moment with the MAGMOM tag. Note that a            |
|     default of 1 will be used for all atoms. This ferromagnetic setup       |
|     may break the symmetry of the crystal, in particular it may rule        |
|     out finding an antiferromagnetic solution. Thence, we recommend         |
|     setting the initial magnetic moment manually or verifying carefully     |
|     that this magnetic setup is desired.                                    |
|                                                                             |
 -----------------------------------------------------------------------------

 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You have switched on vdW-DFT.                                           |
|     This routine was written and supplied by Jiri Klimes. We recommend      |
|     that you carefully read and cite the following publications:            |
|       J. Klimes, D.R. Bowler, A. Michelides                                 |
|          J. Phys.: Cond Matt. 22 022201 (2010)                              |
|       J. Klimes, D.R. Bowler, A. Michelides                                 |
|          Phys. Rev. B. 83, 195131 (2011)                                    |
|     and references therein.                                                 |
|                                                                             |
 -----------------------------------------------------------------------------

 POTCAR:    PAW_PBE Al 04Jan2001                  
   VRHFIN =Al: s2p1                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =    53.5387 eV,    3.9350 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Al 04Jan2001                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   26.981; ZVAL   =    3.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.650; RWIGS  =    1.402    wigner-seitz radius (au A)                               
   ENMAX  =  240.300; ENMIN  =  180.225 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  291.052                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.939    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.966    radius for radial grids                                                     
   RDEPT  =    1.856    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1511.1048   2.0000                                                             
     2  0  0.50      -108.1629   2.0000                                                             
     2  1  1.50       -69.6402   6.0000                                                             
     3  0  0.50        -7.7528   2.0000                                                             
     3  1  1.50        -2.7121   1.0000                                                             
     3  2  2.50        -2.7212   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0     -7.7528455     23  1.900                                                                 
     0     -3.3096929     23  1.900                                                                 
     1     -2.7120682     23  1.900                                                                 
     1     13.6058260     23  1.900                                                                 
     2     -2.7211652      7  1.900                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
  PAW_PBE Al 04Jan2001                  :
 energy of atom  1       EATOM=  -53.5387
 kinetic energy error for atom=    0.0005 (will be added to EATOM!!)
 
 
 POSCAR: Al
  positions in cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.667  0.667  0.000-   2 2.86   2 2.86   2 2.86
   2  0.000  0.000  0.121-   1 2.86   1 2.86   3 2.86   3 2.86   1 2.86   3 2.86
   3  0.333  0.333  0.241-   4 2.86   2 2.86   2 2.86   4 2.86   2 2.86   4 2.86
   4  0.667  0.667  0.362-   3 2.86   5 2.86   5 2.86   3 2.86   3 2.86   5 2.86
   5  0.000  0.000  0.483-   4 2.86   4 2.86   4 2.86
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.


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

                                     Primitive cell                                     

  volume of cell :     136.7027

  direct lattice vectors                    reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569

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

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

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

 
 
 KPOINTS: Automatic Mesh                          

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:   11   11    1

 Generating k-lattice:

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

  Length of vectors
     0.036736397  0.036736397  0.051726569

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

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


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




 Dimension of arrays:
   k-points           NKPTS =     61   k-points in BZ     NKDIM =    121   number of bands    NBANDS=     16
   number of dos      NEDOS =    301   number of ions     NIONS =      5
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  50400
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX= 114978
   dimension x,y,z NGX =    20 NGY =   20 NGZ =  126
   dimension x,y,z NGXF=    40 NGYF=   40 NGZF=  252
   support grid    NGXF=    80 NGYF=   80 NGZF=  504
   ions per type =               5
   NGX,Y,Z   is equivalent  to a cutoff of  11.64, 11.64, 10.84 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  23.27, 23.27, 21.67 a.u.

 SYSTEM =  Al Lattice Relaxation  HSE06-1/2x vdW-DF
 POSCAR =  Al                                      

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  400.0 eV  29.40 Ry    5.42 a.u.   4.66  4.66 31.53*2*pi/ulx,y,z
   ENINI  =  400.0     initial cutoff
   ENAUG  =  291.1 eV  augmentation charge cutoff
   NELM   =    100;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000
 Ionic relaxation
   EDIFFG = -.5E-02   stopping-criterion for IOM
   NSW    =    100    number of steps for IOM
   NBLOCK =      1;   KBLOCK =    100    inner block; outer block 
   IBRION =      1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      0    stress and relaxation
   IWAVPR =     11    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.187E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  26.98
  Ionic Valenz
   ZVAL   =   3.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =      15.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     1;   SIGMA  =   0.20  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     53    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0010     energy-eigenvalue tresh-hold
   EBREAK =  0.16E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.20     timestep for ELM

  volume/ion in A,a.u.               =      27.34       184.50
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.783754  1.481079  8.357645  0.614270
  Thomas-Fermi vector in A             =   1.887746
 
 Write flags
   LWAVE        =      T    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   EXXOEP  =     0    0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP
   LHFCALC =     T    Hartree Fock is set to
   LSYMGRAD=     F    symmetrize gradient (conserves proper symmetry)
   PRECFOCK=normal    Normal, Fast or Accurate (Low or Medium for compatibility)
   LRHFCALC=     F    long range Hartree Fock
   LRSCOR  =     F    long range correlation only (use DFT for short range part)
   LTHOMAS =     F    Thomas Fermi screening in HF
   LMODELHF=     F    short range full HF, long range fraction AEXX
   FOCKCORR=     1    mode to apply convergence corrections
   LFOCKACE=     T    use Adeptively-Compressed-Exchange operator
   ENCUT4O =  -1.0   cutoff for four orbital integrals eV
   LMAXFOCK=     4    L truncation for augmentation on plane wave grid
   LMAXFOCKAE=  -1    L truncation for all-electron charge restoration on plane wave grid
   NMAXFOCKAE=   1    number of basis functions for all-electron charge restoration
   LFOCKAEDFT=     F  apply the AE augmentation even for DFT
   NKREDX  =     1    reduce k-point grid by
   NKREDY  =     1    reduce k-point grid by
   NKREDZ  =     1    reduce k-point grid by
   SHIFTRED=     F    shift reduced grid of Gamma
   HFKIDENT=     F    idential grid for each k-point
   ODDONLY =     F    use only odd q-grid points
   EVENONLY=     F    use only even q-grid points
   HFALPHA =   -1.0000 decay constant for conv. correction
   MCALPHA =    0.0000 extent of test-charge in conv. correction in multipole expansion
   AEXX    =    0.5000 exact exchange contribution
   HFSCREEN=    0.2000 screening length (either q_TF or 0.3 A-1)
   HFSCREENC=   0.2000 screening length for correlation (either q_TF or 0.3 A-1)
   HFRCUT  =    0.0000 spherical cutoff for potential kernel
   ALDAX   =    0.5000 LDA exchange part
   AGGAX   =    0.5000 GGA exchange part
   ALDAC   =    1.0000 LDA correlation
   AGGAC   =    0.0000 GGA correlation
   ENCUTFOCK=  -1.0 apply spherical cutoff to Coloumb kernel
   NBANDSGWLOW=     1    first orbital included in HF term
   NBLOCK_FOCK=    64    blocking factor in FOCK_ACC

 vdW DFT:
   LUSE_VDW   =     T    switch on vdW DFT
   Zab_VDW    =******    correlation parameter
   PARAM1     =0.1234
   PARAM2     =1.0000
   PARAM3     =0.0000
   -- rVV10 --
   BPARAM     = 6.3000
   CPARAM     = 0.0093

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



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


 quasi-Newton-method for relaxation of ions
   using selective dynamics as specified on POSCAR
   WARNING: If single coordinates had been selected the selection of coordinates
            is made according to the corresponding   d i r e c t   coordinates!
            Don't support selection of single cartesian coordinates -- sorry ...
  !
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            8
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Methfessel and Paxton  Order N= 1 SIGMA  =   0.20


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


  energy-cutoff  :      400.00
  volume of cell :      136.70
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      400.00
  volume of cell :      136.70
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: Automatic Mesh                          
   0.00000000  0.00000000  0.00000000       0.008
   0.03181465 -0.01836820  0.00000000       0.017
   0.03181465  0.01836820  0.00000000       0.017
   0.00000000  0.03673640  0.00000000       0.017
   0.06362931 -0.03673640  0.00000000       0.017
   0.06362931  0.03673640  0.00000000       0.017
   0.00000000  0.07347279  0.00000000       0.017
   0.09544396 -0.05510460  0.00000000       0.017
   0.09544396  0.05510460  0.00000000       0.017
   0.00000000  0.11020919  0.00000000       0.017
   0.12725861 -0.07347279  0.00000000       0.017
   0.12725861  0.07347279  0.00000000       0.017
   0.00000000  0.14694559  0.00000000       0.017
   0.15907326 -0.09184099  0.00000000       0.017
   0.15907326  0.09184099  0.00000000       0.017
   0.00000000  0.18368198  0.00000000       0.017
   0.06362931  0.00000000  0.00000000       0.017
   0.03181465  0.05510460  0.00000000       0.017
  -0.03181465  0.05510460  0.00000000       0.017
   0.09544396 -0.01836820  0.00000000       0.017
   0.06362931  0.07347279  0.00000000       0.017
  -0.03181465  0.09184099  0.00000000       0.017
   0.06362931 -0.07347279  0.00000000       0.017
  -0.03181465 -0.09184099  0.00000000       0.017
  -0.09544396 -0.01836820  0.00000000       0.017
   0.12725861 -0.03673640  0.00000000       0.017
   0.09544396  0.09184099  0.00000000       0.017
  -0.03181465  0.12857739  0.00000000       0.017
   0.09544396 -0.09184099  0.00000000       0.017
  -0.03181465 -0.12857739  0.00000000       0.017
  -0.12725861 -0.03673640  0.00000000       0.017
   0.15907326 -0.05510460  0.00000000       0.017
   0.12725861  0.11020919  0.00000000       0.017
  -0.03181465  0.16531379  0.00000000       0.017
   0.12725861 -0.11020919  0.00000000       0.017
  -0.03181465 -0.16531379  0.00000000       0.017
  -0.15907326 -0.05510460  0.00000000       0.017
  -0.15907326  0.12857739  0.00000000       0.017
   0.15907326 -0.27552298  0.00000000       0.017
  -0.03181465  0.20205018  0.00000000       0.017
   0.12725861 -0.00000000  0.00000000       0.017
   0.06362931  0.11020919  0.00000000       0.017
  -0.06362931  0.11020919  0.00000000       0.017
   0.15907326 -0.01836820  0.00000000       0.017
   0.09544396  0.12857739  0.00000000       0.017
  -0.06362931  0.14694559  0.00000000       0.017
   0.09544396 -0.12857739  0.00000000       0.017
  -0.06362931 -0.14694559  0.00000000       0.017
  -0.15907326 -0.01836820  0.00000000       0.017
  -0.15907326  0.16531379  0.00000000       0.017
   0.12725861 -0.25715478  0.00000000       0.017
  -0.06362931  0.18368198  0.00000000       0.017
   0.12725861 -0.14694559  0.00000000       0.017
  -0.06362931  0.22041838  0.00000000       0.017
   0.15907326 -0.23878658  0.00000000       0.017
  -0.15907326  0.20205018  0.00000000       0.017
   0.09544396 -0.23878658  0.00000000       0.017
  -0.09544396  0.16531379  0.00000000       0.017
  -0.12725861  0.18368198  0.00000000       0.017
   0.12725861 -0.22041838  0.00000000       0.017
  -0.09544396  0.20205018  0.00000000       0.017
 
 k-points in reciprocal lattice and weights: Automatic Mesh                          
   0.00000000  0.00000000  0.00000000       0.008
   0.09090909 -0.00000000  0.00000000       0.017
   0.09090909  0.09090909  0.00000000       0.017
   0.00000000  0.09090909  0.00000000       0.017
   0.18181818  0.00000000  0.00000000       0.017
   0.18181818  0.18181818  0.00000000       0.017
   0.00000000  0.18181818  0.00000000       0.017
   0.27272727  0.00000000  0.00000000       0.017
   0.27272727  0.27272727  0.00000000       0.017
   0.00000000  0.27272727  0.00000000       0.017
   0.36363636 -0.00000000  0.00000000       0.017
   0.36363636  0.36363636  0.00000000       0.017
   0.00000000  0.36363636  0.00000000       0.017
   0.45454545 -0.00000000  0.00000000       0.017
   0.45454545  0.45454545  0.00000000       0.017
   0.00000000  0.45454545  0.00000000       0.017
   0.18181818  0.09090909  0.00000000       0.017
   0.09090909  0.18181818  0.00000000       0.017
  -0.09090909  0.09090909  0.00000000       0.017
   0.27272727  0.09090909  0.00000000       0.017
   0.18181818  0.27272727  0.00000000       0.017
  -0.09090909  0.18181818  0.00000000       0.017
   0.18181818 -0.09090909  0.00000000       0.017
  -0.09090909 -0.27272727  0.00000000       0.017
  -0.27272727 -0.18181818  0.00000000       0.017
   0.36363636  0.09090909  0.00000000       0.017
   0.27272727  0.36363636  0.00000000       0.017
  -0.09090909  0.27272727  0.00000000       0.017
   0.27272727 -0.09090909  0.00000000       0.017
  -0.09090909 -0.36363636  0.00000000       0.017
  -0.36363636 -0.27272727  0.00000000       0.017
   0.45454545  0.09090909  0.00000000       0.017
   0.36363636  0.45454545  0.00000000       0.017
  -0.09090909  0.36363636  0.00000000       0.017
   0.36363636 -0.09090909  0.00000000       0.017
  -0.09090909 -0.45454545  0.00000000       0.017
  -0.45454545 -0.36363636  0.00000000       0.017
  -0.45454545  0.09090909  0.00000000       0.017
   0.45454545 -0.45454545  0.00000000       0.017
  -0.09090909  0.45454545  0.00000000       0.017
   0.36363636  0.18181818  0.00000000       0.017
   0.18181818  0.36363636  0.00000000       0.017
  -0.18181818  0.18181818  0.00000000       0.017
   0.45454545  0.18181818  0.00000000       0.017
   0.27272727  0.45454545  0.00000000       0.017
  -0.18181818  0.27272727  0.00000000       0.017
   0.27272727 -0.18181818  0.00000000       0.017
  -0.18181818 -0.45454545  0.00000000       0.017
  -0.45454545 -0.27272727  0.00000000       0.017
  -0.45454545  0.18181818  0.00000000       0.017
   0.36363636 -0.45454545  0.00000000       0.017
  -0.18181818  0.36363636  0.00000000       0.017
   0.36363636 -0.18181818  0.00000000       0.017
  -0.18181818  0.45454545  0.00000000       0.017
   0.45454545 -0.36363636  0.00000000       0.017
  -0.45454545  0.27272727  0.00000000       0.017
   0.27272727 -0.45454545  0.00000000       0.017
  -0.27272727  0.27272727  0.00000000       0.017
  -0.36363636  0.27272727  0.00000000       0.017
   0.36363636 -0.36363636  0.00000000       0.017
  -0.27272727  0.36363636  0.00000000       0.017
 
 position of ions in fractional coordinates (direct lattice) 
   0.66666667  0.66666667  0.00000000
   0.00000000  0.00000000  0.12068358
   0.33333333  0.33333333  0.24136715
   0.66666667  0.66666667  0.36205073
   0.00000000  0.00000000  0.48273431
 
 position of ions in cartesian coordinates  (Angst):
   2.85745977  1.64975517  0.00000000
   0.00000000  0.00000000  2.33310613
   1.42872988  0.82487758  4.66621226
   2.85745977  1.64975517  6.99931839
   0.00000000  0.00000000  9.33242453
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:    2523
 k-point   2 :   0.0909-0.0000 0.0000  plane waves:    2502
 k-point   3 :   0.0909 0.0909 0.0000  plane waves:    2502
 k-point   4 :   0.0000 0.0909 0.0000  plane waves:    2502
 k-point   5 :   0.1818 0.0000 0.0000  plane waves:    2486
 k-point   6 :   0.1818 0.1818 0.0000  plane waves:    2486
 k-point   7 :   0.0000 0.1818 0.0000  plane waves:    2486
 k-point   8 :   0.2727 0.0000 0.0000  plane waves:    2494
 k-point   9 :   0.2727 0.2727 0.0000  plane waves:    2494
 k-point  10 :   0.0000 0.2727 0.0000  plane waves:    2494
 k-point  11 :   0.3636-0.0000 0.0000  plane waves:    2490
 k-point  12 :   0.3636 0.3636 0.0000  plane waves:    2490
 k-point  13 :   0.0000 0.3636 0.0000  plane waves:    2490
 k-point  14 :   0.4545-0.0000 0.0000  plane waves:    2488
 k-point  15 :   0.4545 0.4545 0.0000  plane waves:    2488
 k-point  16 :   0.0000 0.4545 0.0000  plane waves:    2488
 k-point  17 :   0.1818 0.0909 0.0000  plane waves:    2507
 k-point  18 :   0.0909 0.1818 0.0000  plane waves:    2507
 k-point  19 :  -0.0909 0.0909 0.0000  plane waves:    2507
 k-point  20 :   0.2727 0.0909 0.0000  plane waves:    2496
 k-point  21 :   0.1818 0.2727 0.0000  plane waves:    2496
 k-point  22 :  -0.0909 0.1818 0.0000  plane waves:    2496
 k-point  23 :   0.1818-0.0909 0.0000  plane waves:    2496
 k-point  24 :  -0.0909-0.2727 0.0000  plane waves:    2496
 k-point  25 :  -0.2727-0.1818 0.0000  plane waves:    2496
 k-point  26 :   0.3636 0.0909 0.0000  plane waves:    2480
 k-point  27 :   0.2727 0.3636 0.0000  plane waves:    2480
 k-point  28 :  -0.0909 0.2727 0.0000  plane waves:    2480
 k-point  29 :   0.2727-0.0909 0.0000  plane waves:    2480
 k-point  30 :  -0.0909-0.3636 0.0000  plane waves:    2480
 k-point  31 :  -0.3636-0.2727 0.0000  plane waves:    2480
 k-point  32 :   0.4545 0.0909 0.0000  plane waves:    2479
 k-point  33 :   0.3636 0.4545 0.0000  plane waves:    2479
 k-point  34 :  -0.0909 0.3636 0.0000  plane waves:    2479
 k-point  35 :   0.3636-0.0909 0.0000  plane waves:    2479
 k-point  36 :  -0.0909-0.4545 0.0000  plane waves:    2479
 k-point  37 :  -0.4545-0.3636 0.0000  plane waves:    2479
 k-point  38 :  -0.4545 0.0909 0.0000  plane waves:    2474
 k-point  39 :   0.4545-0.4545 0.0000  plane waves:    2474
 k-point  40 :  -0.0909 0.4545 0.0000  plane waves:    2474
 k-point  41 :   0.3636 0.1818 0.0000  plane waves:    2485
 k-point  42 :   0.1818 0.3636 0.0000  plane waves:    2485
 k-point  43 :  -0.1818 0.1818 0.0000  plane waves:    2485
 k-point  44 :   0.4545 0.1818 0.0000  plane waves:    2486
 k-point  45 :   0.2727 0.4545 0.0000  plane waves:    2486
 k-point  46 :  -0.1818 0.2727 0.0000  plane waves:    2486
 k-point  47 :   0.2727-0.1818 0.0000  plane waves:    2486
 k-point  48 :  -0.1818-0.4545 0.0000  plane waves:    2486
 k-point  49 :  -0.4545-0.2727 0.0000  plane waves:    2486
 k-point  50 :  -0.4545 0.1818 0.0000  plane waves:    2467
 k-point  51 :   0.3636-0.4545 0.0000  plane waves:    2467
 k-point  52 :  -0.1818 0.3636 0.0000  plane waves:    2467
 k-point  53 :   0.3636-0.1818 0.0000  plane waves:    2467
 k-point  54 :  -0.1818 0.4545 0.0000  plane waves:    2467
 k-point  55 :   0.4545-0.3636 0.0000  plane waves:    2467
 k-point  56 :  -0.4545 0.2727 0.0000  plane waves:    2469
 k-point  57 :   0.2727-0.4545 0.0000  plane waves:    2469
 k-point  58 :  -0.2727 0.2727 0.0000  plane waves:    2469
 k-point  59 :  -0.3636 0.2727 0.0000  plane waves:    2454
 k-point  60 :   0.3636-0.3636 0.0000  plane waves:    2454
 k-point  61 :  -0.2727 0.3636 0.0000  plane waves:    2454

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

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


 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 FFT grid for exact exchange (Hartree Fock) 
  NGX = 14; NGY = 14; NGZ = 96

 
 Radii for the augmentation spheres in the non-local exchange
 for species   1 augmentation radius   1.301 (default was   1.041)
       energy cutoff for augmentation   1600.0

 real space projection operators:
  total allocation   :        447.12 KBytes
  max/ min on nodes  :        131.34         92.67

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

 total amount of memory used by VASP MPI-rank0    56080. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2581. kBytes
   fftplans  :       4459. kBytes
   grid      :       3201. kBytes
   one-center:         12. kBytes
   HF        :          4. kBytes
   nonlr-proj:        271. kBytes
   wavefun   :      15552. kBytes
 
     INWAV:  cpu time      0.4545: real time      0.4557
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ = 63
  (NGX  = 40   NGY  = 40   NGZ  =252)
  gives a total of   5103 points

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


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


 Maximum index for augmentation-charges         7066 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0014: real time      0.0014


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


vdW kernel read from vdw_kernel.bindat
  0.0000  0.2424  0.5071  0.7962  1.1119  1.4567  1.8333  2.2446  2.6937  3.1842
  3.7199  4.3049  4.9438  5.6415  6.4036  7.2358  8.1446  9.1372 10.2212 11.4050
 12.6979 14.1099 15.6519 17.3360 19.1751 21.1837 23.3773 25.7729 28.3892 31.2465
 34.3669 37.7748 41.4965 45.5611 50.0000
 
    POTLOK:  cpu time      0.8288: real time      0.8314
    SETDIJ:  cpu time      0.7986: real time      0.8002
    TRIAL :  cpu time    271.7534: real time    272.7952
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1171: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time    273.5019: real time    274.5871

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1289213E+02  (-0.1546276E+00)
 number of electron      15.0000000 magnetization       0.0000088
 augmentation part       -0.2095072 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.14743248
  -exchange      EXHF   =        33.28645253
  -V(xc)+E(xc)   XCENC  =       -83.63513427
  PAW double counting   =       430.29814020     -329.36454829
  entropy T*S    EENTRO =        -0.00403803
  eigenvalues    EBANDS =       -33.52465829
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -12.89212942 eV

  energy without entropy =      -12.88809139  energy(sigma->0) =      -12.89078341
  exchange ACFDT corr.  =        -0.00659093  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4578: real time      0.4591
    SETDIJ:  cpu time      0.7957: real time      0.7973
    TRIAL :  cpu time    269.2985: real time    270.3117
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1152: real time      0.1158
    --------------------------------------------
      LOOP:  cpu time    270.6695: real time    271.6862

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1428875E+00  (-0.1926329E+00)
 number of electron      15.0000000 magnetization       0.0000055
 augmentation part       -0.1816557 magnetization      -0.0000081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.77087783
  -exchange      EXHF   =        33.29167153
  -V(xc)+E(xc)   XCENC  =       -83.60937859
  PAW double counting   =       635.61930141     -534.66684181
  entropy T*S    EENTRO =        -0.00435202
  eigenvalues    EBANDS =       -34.09368278
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.03501693 eV

  energy without entropy =      -13.03066491  energy(sigma->0) =      -13.03356626
  exchange ACFDT corr.  =        -0.00657766  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      0.7961: real time      0.7977
    TRIAL :  cpu time    269.2626: real time    270.2871
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1154: real time      0.1160
    --------------------------------------------
      LOOP:  cpu time    270.6340: real time    271.6620

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1731324E+00  (-0.1737051E+00)
 number of electron      15.0000000 magnetization       0.0000008
 augmentation part       -0.1529090 magnetization      -0.0000161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.51076301
  -exchange      EXHF   =        33.30247302
  -V(xc)+E(xc)   XCENC  =       -83.57475923
  PAW double counting   =      1240.35090310    -1139.37489951
  entropy T*S    EENTRO =        -0.00460396
  eigenvalues    EBANDS =       -34.59558087
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.20814938 eV

  energy without entropy =      -13.20354541  energy(sigma->0) =      -13.20661472
  exchange ACFDT corr.  =        -0.00658383  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4575: real time      0.4588
    SETDIJ:  cpu time      0.7944: real time      0.7959
    TRIAL :  cpu time    268.6856: real time    269.7476
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1159: real time      0.1164
    --------------------------------------------
      LOOP:  cpu time    270.0556: real time    271.1210

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1554622E+00  (-0.1444130E+00)
 number of electron      15.0000000 magnetization      -0.0000053
 augmentation part       -0.1266995 magnetization      -0.0000225

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.48585030
  -exchange      EXHF   =        33.31666767
  -V(xc)+E(xc)   XCENC  =       -83.54343946
  PAW double counting   =      2641.22367418    -2540.22862256
  entropy T*S    EENTRO =        -0.00475229
  eigenvalues    EBANDS =       -34.84026626
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.36361154 eV

  energy without entropy =      -13.35885925  energy(sigma->0) =      -13.36202745
  exchange ACFDT corr.  =        -0.00651988  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4571: real time      0.4584
    SETDIJ:  cpu time      0.7944: real time      0.7959
    TRIAL :  cpu time    269.8570: real time    270.8739
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.1183: real time      0.1188
    --------------------------------------------
      LOOP:  cpu time    271.2290: real time    272.2492

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1306649E+00  (-0.1199430E+00)
 number of electron      15.0000000 magnetization      -0.0000128
 augmentation part       -0.1039724 magnetization      -0.0000251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.61599033
  -exchange      EXHF   =        33.33011442
  -V(xc)+E(xc)   XCENC  =       -83.52249688
  PAW double counting   =      5303.94953923    -5202.94472419
  entropy T*S    EENTRO =        -0.00479893
  eigenvalues    EBANDS =       -34.88479551
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.49427639 eV

  energy without entropy =      -13.48947746  energy(sigma->0) =      -13.49267675
  exchange ACFDT corr.  =        -0.00636161  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4570: real time      0.4583
    SETDIJ:  cpu time      0.7942: real time      0.7957
    TRIAL :  cpu time    271.0449: real time    272.0798
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.1176: real time      0.1181
    --------------------------------------------
      LOOP:  cpu time    272.4160: real time    273.4543

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1092050E+00  (-0.9795257E-01)
 number of electron      15.0000000 magnetization      -0.0000212
 augmentation part       -0.0843173 magnetization      -0.0000219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.78748730
  -exchange      EXHF   =        33.33908413
  -V(xc)+E(xc)   XCENC  =       -83.51348666
  PAW double counting   =      9620.75087048    -9519.74592391
  entropy T*S    EENTRO =        -0.00477122
  eigenvalues    EBANDS =       -34.84056836
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.60348139 eV

  energy without entropy =      -13.59871017  energy(sigma->0) =      -13.60189099
  exchange ACFDT corr.  =        -0.00620167  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4565: real time      0.4578
    SETDIJ:  cpu time      0.7938: real time      0.7953
    TRIAL :  cpu time    260.8325: real time    261.8421
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1176: real time      0.1181
    --------------------------------------------
      LOOP:  cpu time    262.2027: real time    263.2157

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8859362E-01  (-0.7596878E-01)
 number of electron      15.0000000 magnetization      -0.0000299
 augmentation part       -0.0669375 magnetization      -0.0000137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.91602493
  -exchange      EXHF   =        33.34223125
  -V(xc)+E(xc)   XCENC  =       -83.51365393
  PAW double counting   =     15864.21200970   -15763.21391737
  entropy T*S    EENTRO =        -0.00470296
  eigenvalues    EBANDS =       -34.79677767
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.69207501 eV

  energy without entropy =      -13.68737205  energy(sigma->0) =      -13.69050736
  exchange ACFDT corr.  =        -0.00602739  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4569: real time      0.4582
    SETDIJ:  cpu time      0.7976: real time      0.7990
    TRIAL :  cpu time    260.9827: real time    261.9796
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1155: real time      0.1161
    --------------------------------------------
      LOOP:  cpu time    262.3551: real time    263.3553

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6778842E-01  (-0.5536702E-01)
 number of electron      15.0000000 magnetization      -0.0000386
 augmentation part       -0.0512904 magnetization      -0.0000040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.96954153
  -exchange      EXHF   =        33.34089007
  -V(xc)+E(xc)   XCENC  =       -83.51822842
  PAW double counting   =     24208.44129621   -24107.45316728
  entropy T*S    EENTRO =        -0.00461647
  eigenvalues    EBANDS =       -34.79523869
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.75986344 eV

  energy without entropy =      -13.75524697  energy(sigma->0) =      -13.75832462
  exchange ACFDT corr.  =        -0.00585919  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4575: real time      0.4589
    SETDIJ:  cpu time      0.7941: real time      0.7957
    TRIAL :  cpu time    261.3234: real time    262.3259
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1176: real time      0.1182
    --------------------------------------------
      LOOP:  cpu time    262.6950: real time    263.7010

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4870323E-01  (-0.3791159E-01)
 number of electron      15.0000000 magnetization      -0.0000469
 augmentation part       -0.0373857 magnetization       0.0000029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.97571478
  -exchange      EXHF   =        33.33779787
  -V(xc)+E(xc)   XCENC  =       -83.52290499
  PAW double counting   =     34679.65609274   -34578.67729781
  entropy T*S    EENTRO =        -0.00451949
  eigenvalues    EBANDS =       -34.82075239
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80856667 eV

  energy without entropy =      -13.80404718  energy(sigma->0) =      -13.80706018
  exchange ACFDT corr.  =        -0.00570524  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4577: real time      0.4590
    SETDIJ:  cpu time      0.7959: real time      0.7975
    TRIAL :  cpu time    261.6383: real time    262.6094
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.1175: real time      0.1181
    --------------------------------------------
      LOOP:  cpu time    263.0118: real time    263.9863

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3280944E-01  (-0.2397569E-01)
 number of electron      15.0000000 magnetization      -0.0000545
 augmentation part       -0.0256710 magnetization       0.0000050

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.98486173
  -exchange      EXHF   =        33.33529895
  -V(xc)+E(xc)   XCENC  =       -83.52547583
  PAW double counting   =     46928.88377523   -46827.91197381
  entropy T*S    EENTRO =        -0.00441598
  eigenvalues    EBANDS =       -34.83244860
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.84137611 eV

  energy without entropy =      -13.83696013  energy(sigma->0) =      -13.83990412
  exchange ACFDT corr.  =        -0.00556425  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4571: real time      0.4584
    SETDIJ:  cpu time      0.7974: real time      0.7989
    TRIAL :  cpu time    261.0528: real time    262.0204
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1217: real time      0.1222
    --------------------------------------------
      LOOP:  cpu time    262.4314: real time    263.4024

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2031610E-01  (-0.1370424E-01)
 number of electron      15.0000000 magnetization      -0.0000612
 augmentation part       -0.0165223 magnetization       0.0000032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.01414485
  -exchange      EXHF   =        33.33418341
  -V(xc)+E(xc)   XCENC  =       -83.52607692
  PAW double counting   =     59989.17885586   -59888.21188446
  entropy T*S    EENTRO =        -0.00431254
  eigenvalues    EBANDS =       -34.81703842
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.86169221 eV

  energy without entropy =      -13.85737968  energy(sigma->0) =      -13.86025470
  exchange ACFDT corr.  =        -0.00543761  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4567: real time      0.4579
    SETDIJ:  cpu time      0.7964: real time      0.7980
    TRIAL :  cpu time    260.5003: real time    261.4660
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1209: real time      0.1215
    --------------------------------------------
      LOOP:  cpu time    261.8769: real time    262.8460

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1132242E-01  (-0.7007219E-02)
 number of electron      15.0000000 magnetization      -0.0000672
 augmentation part       -0.0099260 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.04412948
  -exchange      EXHF   =        33.33393251
  -V(xc)+E(xc)   XCENC  =       -83.52603970
  PAW double counting   =     72497.79029471   -72396.82675071
  entropy T*S    EENTRO =        -0.00421514
  eigenvalues    EBANDS =       -34.79483858
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.87301463 eV

  energy without entropy =      -13.86879949  energy(sigma->0) =      -13.87160959
  exchange ACFDT corr.  =        -0.00532516  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      0.7974: real time      0.7990
    TRIAL :  cpu time    260.9982: real time    261.9701
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1161: real time      0.1167
    --------------------------------------------
      LOOP:  cpu time    262.3714: real time    263.3469

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5613539E-02  (-0.3173867E-02)
 number of electron      15.0000000 magnetization      -0.0000726
 augmentation part       -0.0055175 magnetization      -0.0000052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.05918452
  -exchange      EXHF   =        33.33381789
  -V(xc)+E(xc)   XCENC  =       -83.52640756
  PAW double counting   =     83230.33900679   -83129.37851885
  entropy T*S    EENTRO =        -0.00412603
  eigenvalues    EBANDS =       -34.78195593
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.87862817 eV

  energy without entropy =      -13.87450214  energy(sigma->0) =      -13.87725283
  exchange ACFDT corr.  =        -0.00522774  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4573: real time      0.4586
    SETDIJ:  cpu time      0.7971: real time      0.7986
    TRIAL :  cpu time    258.3175: real time    259.2722
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1156: real time      0.1162
    --------------------------------------------
      LOOP:  cpu time    259.6900: real time    260.6482

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2443837E-02  (-0.1260782E-02)
 number of electron      15.0000000 magnetization      -0.0000775
 augmentation part       -0.0027747 magnetization      -0.0000081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.06289603
  -exchange      EXHF   =        33.33357257
  -V(xc)+E(xc)   XCENC  =       -83.52730963
  PAW double counting   =     91496.12630705   -91395.16851451
  entropy T*S    EENTRO =        -0.00404517
  eigenvalues    EBANDS =       -34.77693458
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88107201 eV

  energy without entropy =      -13.87702684  energy(sigma->0) =      -13.87972362
  exchange ACFDT corr.  =        -0.00514413  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4565: real time      0.4579
    SETDIJ:  cpu time      0.7988: real time      0.8003
    TRIAL :  cpu time    259.9719: real time    260.9372
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1168: real time      0.1173
    --------------------------------------------
      LOOP:  cpu time    261.3464: real time    262.3153

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9219084E-03  (-0.4530636E-03)
 number of electron      15.0000000 magnetization      -0.0000819
 augmentation part       -0.0012124 magnetization      -0.0000092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.06425119
  -exchange      EXHF   =        33.33332721
  -V(xc)+E(xc)   XCENC  =       -83.52830790
  PAW double counting   =     97206.51554942   -97105.55997234
  entropy T*S    EENTRO =        -0.00397210
  eigenvalues    EBANDS =       -34.77312310
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88199392 eV

  energy without entropy =      -13.87802182  energy(sigma->0) =      -13.88066988
  exchange ACFDT corr.  =        -0.00507216  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4565: real time      0.4578
    SETDIJ:  cpu time      0.7966: real time      0.7981
    TRIAL :  cpu time    259.0340: real time    259.9938
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1170: real time      0.1176
    --------------------------------------------
      LOOP:  cpu time    260.4066: real time    261.3699

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3186565E-03  (-0.1806921E-03)
 number of electron      15.0000000 magnetization      -0.0000855
 augmentation part       -0.0004340 magnetization      -0.0000088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.06634163
  -exchange      EXHF   =        33.33325890
  -V(xc)+E(xc)   XCENC  =       -83.52901328
  PAW double counting   =    100683.52067707  -100582.56655984
  entropy T*S    EENTRO =        -0.00390669
  eigenvalues    EBANDS =       -34.76919085
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88231257 eV

  energy without entropy =      -13.87840588  energy(sigma->0) =      -13.88101034
  exchange ACFDT corr.  =        -0.00501044  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4566: real time      0.4579
    SETDIJ:  cpu time      0.7946: real time      0.7961
    TRIAL :  cpu time    259.6505: real time    260.6073
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1168: real time      0.1174
    --------------------------------------------
      LOOP:  cpu time    261.0212: real time    261.9813

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1331596E-03  (-0.1062659E-03)
 number of electron      15.0000000 magnetization      -0.0000884
 augmentation part       -0.0001439 magnetization      -0.0000077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.06831968
  -exchange      EXHF   =        33.33338229
  -V(xc)+E(xc)   XCENC  =       -83.52936700
  PAW double counting   =    102487.12189434  -102386.16867343
  entropy T*S    EENTRO =        -0.00384887
  eigenvalues    EBANDS =       -34.76628472
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88244573 eV

  energy without entropy =      -13.87859687  energy(sigma->0) =      -13.88116278
  exchange ACFDT corr.  =        -0.00495717  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4564: real time      0.4577
    SETDIJ:  cpu time      0.7945: real time      0.7961
    TRIAL :  cpu time    259.7385: real time    260.7068
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1170: real time      0.1177
    --------------------------------------------
      LOOP:  cpu time    261.1091: real time    262.0809

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8960168E-04  (-0.8402125E-04)
 number of electron      15.0000000 magnetization      -0.0000906
 augmentation part       -0.0001244 magnetization      -0.0000062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.06943202
  -exchange      EXHF   =        33.33361596
  -V(xc)+E(xc)   XCENC  =       -83.52950564
  PAW double counting   =    103197.01282745  -103096.05983765
  entropy T*S    EENTRO =        -0.00379820
  eigenvalues    EBANDS =       -34.76518372
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88253534 eV

  energy without entropy =      -13.87873713  energy(sigma->0) =      -13.88126927
  exchange ACFDT corr.  =        -0.00491159  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4560: real time      0.4575
    SETDIJ:  cpu time      0.7977: real time      0.7992
    TRIAL :  cpu time    259.5728: real time    260.5322
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1172: real time      0.1177
    --------------------------------------------
      LOOP:  cpu time    260.9463: real time    261.9094

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7657938E-04  (-0.6911700E-04)
 number of electron      15.0000000 magnetization      -0.0000920
 augmentation part       -0.0002349 magnetization      -0.0000046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.07001943
  -exchange      EXHF   =        33.33387990
  -V(xc)+E(xc)   XCENC  =       -83.52956083
  PAW double counting   =    103293.41933650  -103192.46645086
  entropy T*S    EENTRO =        -0.00375405
  eigenvalues    EBANDS =       -34.76482816
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88261192 eV

  energy without entropy =      -13.87885787  energy(sigma->0) =      -13.88136057
  exchange ACFDT corr.  =        -0.00487269  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4565: real time      0.4578
    SETDIJ:  cpu time      0.7958: real time      0.7974
    TRIAL :  cpu time    259.3282: real time    260.2886
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1172: real time      0.1178
    --------------------------------------------
      LOOP:  cpu time    260.7005: real time    261.6643

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6475896E-04  (-0.5466349E-04)
 number of electron      15.0000000 magnetization      -0.0000927
 augmentation part       -0.0003923 magnetization      -0.0000032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.07062398
  -exchange      EXHF   =        33.33413087
  -V(xc)+E(xc)   XCENC  =       -83.52959590
  PAW double counting   =    103095.91051957  -102994.95765246
  entropy T*S    EENTRO =        -0.00371574
  eigenvalues    EBANDS =       -34.76452989
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88267667 eV

  energy without entropy =      -13.87896093  energy(sigma->0) =      -13.88143809
  exchange ACFDT corr.  =        -0.00483946  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4576: real time      0.4589
    SETDIJ:  cpu time      0.7950: real time      0.7966
    TRIAL :  cpu time    259.8506: real time    260.8160
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1188: real time      0.1194
    --------------------------------------------
      LOOP:  cpu time    261.2248: real time    262.1936

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5178635E-04  (-0.4160322E-04)
 number of electron      15.0000000 magnetization      -0.0000927
 augmentation part       -0.0005515 magnetization      -0.0000022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.07135600
  -exchange      EXHF   =        33.33435500
  -V(xc)+E(xc)   XCENC  =       -83.52962624
  PAW double counting   =    102790.49952662  -102689.54668076
  entropy T*S    EENTRO =        -0.00368265
  eigenvalues    EBANDS =       -34.76406049
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88272846 eV

  energy without entropy =      -13.87904581  energy(sigma->0) =      -13.88150091
  exchange ACFDT corr.  =        -0.00481119  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4574: real time      0.4588
    SETDIJ:  cpu time      0.7978: real time      0.7993
    TRIAL :  cpu time    258.7219: real time    259.6733
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1187: real time      0.1192
    --------------------------------------------
      LOOP:  cpu time    260.0986: real time    261.0533

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3969902E-04  (-0.3096493E-04)
 number of electron      15.0000000 magnetization      -0.0000922
 augmentation part       -0.0006893 magnetization      -0.0000014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.07205515
  -exchange      EXHF   =        33.33455285
  -V(xc)+E(xc)   XCENC  =       -83.52964897
  PAW double counting   =    102476.85921949  -102375.90632858
  entropy T*S    EENTRO =        -0.00365416
  eigenvalues    EBANDS =       -34.76365429
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88276816 eV

  energy without entropy =      -13.87911400  energy(sigma->0) =      -13.88155011
  exchange ACFDT corr.  =        -0.00478718  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4576: real time      0.4590
    SETDIJ:  cpu time      0.7956: real time      0.7971
    TRIAL :  cpu time    260.0758: real time    261.0478
    CORREC:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      0.1186: real time      0.1191
    --------------------------------------------
      LOOP:  cpu time    261.4503: real time    262.4257

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2986426E-04  (-0.2306355E-04)
 number of electron      15.0000000 magnetization      -0.0000912
 augmentation part       -0.0007976 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.07268523
  -exchange      EXHF   =        33.33472925
  -V(xc)+E(xc)   XCENC  =       -83.52966074
  PAW double counting   =    102204.85205901  -102103.89903962
  entropy T*S    EENTRO =        -0.00362966
  eigenvalues    EBANDS =       -34.76337569
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88279802 eV

  energy without entropy =      -13.87916837  energy(sigma->0) =      -13.88158814
  exchange ACFDT corr.  =        -0.00476872  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4571: real time      0.4584
    SETDIJ:  cpu time      0.7956: real time      0.7971
    TRIAL :  cpu time    259.5085: real time    260.4924
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1186: real time      0.1192
    --------------------------------------------
      LOOP:  cpu time    260.8827: real time    261.8700

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2252054E-04  (-0.1756553E-04)
 number of electron      15.0000000 magnetization      -0.0000897
 augmentation part       -0.0008773 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.07332698
  -exchange      EXHF   =        33.33488772
  -V(xc)+E(xc)   XCENC  =       -83.52966552
  PAW double counting   =    101993.92144887  -101892.96839526
  entropy T*S    EENTRO =        -0.00360865
  eigenvalues    EBANDS =       -34.76296886
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88282054 eV

  energy without entropy =      -13.87921190  energy(sigma->0) =      -13.88161766
  exchange ACFDT corr.  =        -0.00475568  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4577: real time      0.4590
    SETDIJ:  cpu time      0.7963: real time      0.7978
    TRIAL :  cpu time    258.6431: real time    259.6203
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1191: real time      0.1197
    --------------------------------------------
      LOOP:  cpu time    260.0190: real time    260.9995

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1730824E-04  (-0.1377919E-04)
 number of electron      15.0000000 magnetization      -0.0000879
 augmentation part       -0.0009333 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.07392258
  -exchange      EXHF   =        33.33502912
  -V(xc)+E(xc)   XCENC  =       -83.52966914
  PAW double counting   =    101843.23303141  -101742.27996183
  entropy T*S    EENTRO =        -0.00359067
  eigenvalues    EBANDS =       -34.76256533
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88283785 eV

  energy without entropy =      -13.87924718  energy(sigma->0) =      -13.88164096
  exchange ACFDT corr.  =        -0.00474222  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4565: real time      0.4578
    SETDIJ:  cpu time      0.7963: real time      0.7977
    TRIAL :  cpu time    258.9257: real time    259.9013
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1184: real time      0.1190
    --------------------------------------------
      LOOP:  cpu time    260.2997: real time    261.2786

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1363796E-04  (-0.1105944E-04)
 number of electron      15.0000000 magnetization      -0.0000858
 augmentation part       -0.0009708 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.07447512
  -exchange      EXHF   =        33.33515393
  -V(xc)+E(xc)   XCENC  =       -83.52967487
  PAW double counting   =    101742.23521799  -101641.28215805
  entropy T*S    EENTRO =        -0.00357532
  eigenvalues    EBANDS =       -34.76215386
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88285149 eV

  energy without entropy =      -13.87927617  energy(sigma->0) =      -13.88165972
  exchange ACFDT corr.  =        -0.00472790  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4567: real time      0.4580
    SETDIJ:  cpu time      0.7999: real time      0.8014
    TRIAL :  cpu time    259.7734: real time    260.7591
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1174: real time      0.1180
    --------------------------------------------
      LOOP:  cpu time    261.1502: real time    262.1393

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1094546E-04  (-0.9007031E-05)
 number of electron      15.0000000 magnetization      -0.0000835
 augmentation part       -0.0009947 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.07498197
  -exchange      EXHF   =        33.33526357
  -V(xc)+E(xc)   XCENC  =       -83.52968246
  PAW double counting   =    101678.84750572  -101577.89444543
  entropy T*S    EENTRO =        -0.00356224
  eigenvalues    EBANDS =       -34.76177571
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88286244 eV

  energy without entropy =      -13.87930020  energy(sigma->0) =      -13.88167502
  exchange ACFDT corr.  =        -0.00471578  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4574: real time      0.4590
    SETDIJ:  cpu time      0.7998: real time      0.8016
    TRIAL :  cpu time    260.5699: real time    261.5686
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    260.3419: real time    261.3419
    CHARGE:  cpu time      0.1183: real time      0.1189
    --------------------------------------------
      LOOP:  cpu time    522.2902: real time    524.2929

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8897108E-05  (-0.7391139E-05)
 number of electron      15.0000000 magnetization      -0.0000811
 augmentation part       -0.0010094 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.07544696
  -exchange      EXHF   =        33.33544504
  -V(xc)+E(xc)   XCENC  =       -83.52969088
  PAW double counting   =    101641.98214203  -101541.02908565
  entropy T*S    EENTRO =        -0.00355111
  eigenvalues    EBANDS =       -34.76141673
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88287133 eV

  energy without entropy =      -13.87932022  energy(sigma->0) =      -13.88168763
  exchange ACFDT corr.  =        -0.00470553  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   2.3709


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

 Fermi energy:         3.2736975464

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8562      1.00000
      2      -9.9817      1.00000
      3      -8.5949      1.00000
      4      -6.6689      1.00000
      5      -4.2585      1.00000
      6      -1.5046      1.00000
      7       1.7284      1.00000
      8       4.6937     -0.00000
      9       5.3656     -0.00000
     10       7.9178     -0.00000
     11       8.0096     -0.00000
     12      12.0137      0.00000
     13      12.0875      0.00000
     14      16.4088      0.00000
     15      16.4953      0.00000
     16      16.5172      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6084      1.00000
      2      -9.7334      1.00000
      3      -8.3453      1.00000
      4      -6.4174      1.00000
      5      -4.0017      1.00000
      6      -1.2534      1.00000
      7       1.9830      1.00000
      8       4.9113     -0.00000
      9       5.5733     -0.00000
     10       8.1175     -0.00000
     11       8.2057     -0.00000
     12      12.1771      0.00000
     13      12.4692      0.00000
     14      12.5682      0.00000
     15      13.5883      0.00000
     16      14.2036      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6084      1.00000
      2      -9.7334      1.00000
      3      -8.3453      1.00000
      4      -6.4174      1.00000
      5      -4.0017      1.00000
      6      -1.2534      1.00000
      7       1.9830      1.00000
      8       4.9113     -0.00000
      9       5.5733     -0.00000
     10       8.1176     -0.00000
     11       8.2056     -0.00000
     12      12.1941      0.00000
     13      12.4777      0.00000
     14      12.5319      0.00000
     15      13.6925      0.00000
     16      14.5359      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6084      1.00000
      2      -9.7334      1.00000
      3      -8.3453      1.00000
      4      -6.4174      1.00000
      5      -4.0017      1.00000
      6      -1.2534      1.00000
      7       1.9830      1.00000
      8       4.9113     -0.00000
      9       5.5733     -0.00000
     10       8.1176     -0.00000
     11       8.2057     -0.00000
     12      12.1917      0.00000
     13      12.4971      0.00000
     14      12.5026      0.00000
     15      13.6010      0.00000
     16      14.5107      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8648      1.00000
      2      -8.9885      1.00000
      3      -7.5964      1.00000
      4      -5.6631      1.00000
      5      -3.2340      1.00000
      6      -0.5036      1.00000
      7       2.7203      1.00031
      8       5.5349     -0.00000
      9       6.1878     -0.00000
     10       8.4190     -0.00000
     11       8.8900      0.00000
     12       9.2741      0.00000
     13      10.1234      0.00000
     14      10.3413      0.00000
     15      12.4803      0.00000
     16      12.6271      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8648      1.00000
      2      -8.9885      1.00000
      3      -7.5965      1.00000
      4      -5.6631      1.00000
      5      -3.2340      1.00000
      6      -0.5036      1.00000
      7       2.7203      1.00031
      8       5.5347     -0.00000
      9       6.1879     -0.00000
     10       8.4167     -0.00000
     11       8.8728      0.00000
     12       9.2868      0.00000
     13       9.7742      0.00000
     14      10.6039      0.00000
     15      12.6357      0.00000
     16      12.9551      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8648      1.00000
      2      -8.9885      1.00000
      3      -7.5965      1.00000
      4      -5.6631      1.00000
      5      -3.2340      1.00000
      6      -0.5036      1.00000
      7       2.7203      1.00031
      8       5.5347     -0.00000
      9       6.1880     -0.00000
     10       8.4168     -0.00000
     11       8.8865      0.00000
     12       9.2689      0.00000
     13       9.7702      0.00000
     14      10.6172      0.00000
     15      12.5652      0.00000
     16      12.6123      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6246      1.00000
      2      -7.7456      1.00000
      3      -6.3472      1.00000
      4      -4.4077      1.00000
      5      -1.9673      1.00000
      6       0.7201      1.00000
      7       3.7398     -0.00244
      8       5.0388     -0.00000
      9       5.9244     -0.00000
     10       6.7394     -0.00000
     11       7.2125     -0.00000
     12       7.4872     -0.00000
     13       8.6895      0.00000
     14       9.7397      0.00000
     15       9.9437      0.00000
     16      11.4506      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6246      1.00000
      2      -7.7456      1.00000
      3      -6.3472      1.00000
      4      -4.4077      1.00000
      5      -1.9673      1.00000
      6       0.7201      1.00000
      7       3.7398     -0.00244
      8       5.0387     -0.00000
      9       5.9243     -0.00000
     10       6.7395     -0.00000
     11       7.2130     -0.00000
     12       7.5111     -0.00000
     13       8.6571      0.00000
     14       9.7564      0.00000
     15       9.9372      0.00000
     16      10.8423      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6246      1.00000
      2      -7.7456      1.00000
      3      -6.3472      1.00000
      4      -4.4077      1.00000
      5      -1.9673      1.00000
      6       0.7201      1.00000
      7       3.7398     -0.00244
      8       5.0387     -0.00000
      9       5.9243     -0.00000
     10       6.7402     -0.00000
     11       7.2132     -0.00000
     12       7.5321     -0.00000
     13       8.6218      0.00000
     14       9.7577      0.00000
     15       9.9487      0.00000
     16      10.8534      0.00000

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

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8848      1.00000
      2      -6.0017      1.00000
      3      -4.5967      1.00000
      4      -2.6615      1.00000
      5      -0.2844      1.00000
      6       1.2265      1.00000
      7       2.0818      1.00000
      8       2.8504      1.00534
      9       3.7535     -0.00181
     10       5.4990     -0.00000
     11       5.7037     -0.00000
     12       7.7227     -0.00000
     13       8.2744      0.00000
     14       8.6658      0.00000
     15      10.8874      0.00000
     16      10.9426      0.00000

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

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6413      1.00000
      2      -3.7569      1.00000
      3      -2.3659      1.00000
      4      -1.9071      1.00000
      5      -1.1038      1.00000
      6      -0.5107      1.00000
      7       0.5732      1.00000
      8       2.1928      1.00000
      9       2.6157      1.00002
     10       4.6518     -0.00000
     11       4.8859     -0.00000
     12       7.1676     -0.00000
     13       7.6649      0.00000
     14      10.0300      0.00000
     15      10.0724      0.00000
     16      10.2188      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6413      1.00000
      2      -3.7569      1.00000
      3      -2.3659      1.00000
      4      -1.9071      1.00000
      5      -1.1037      1.00000
      6      -0.5107      1.00000
      7       0.5731      1.00000
      8       2.1925      1.00000
      9       2.6158      1.00002
     10       4.6517     -0.00000
     11       4.8859     -0.00000
     12       7.1676     -0.00000
     13       7.6915      0.00000
     14       9.8629      0.00000
     15      10.0396      0.00000
     16      10.3827      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6413      1.00000
      2      -3.7569      1.00000
      3      -2.3660      1.00000
      4      -1.9071      1.00000
      5      -1.1038      1.00000
      6      -0.5106      1.00000
      7       0.5731      1.00000
      8       2.1926      1.00000
      9       2.6157      1.00002
     10       4.6518     -0.00000
     11       4.8859     -0.00000
     12       7.1677     -0.00000
     13       7.8078      0.00000
     14       9.8697      0.00000
     15      10.0651      0.00000
     16      10.2242      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1127      1.00000
      2      -9.2368      1.00000
      3      -7.8461      1.00000
      4      -5.9145      1.00000
      5      -3.4894      1.00000
      6      -0.7527      1.00000
      7       2.4798      1.00000
      8       5.3354     -0.00000
      9       5.9853     -0.00000
     10       8.4974     -0.00000
     11       8.5605     -0.00000
     12      11.0470      0.00000
     13      11.3144      0.00000
     14      11.5290      0.00000
     15      12.1564      0.00000
     16      12.2680      0.00000

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

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1127      1.00000
      2      -9.2368      1.00000
      3      -7.8461      1.00000
      4      -5.9145      1.00000
      5      -3.4894      1.00000
      6      -0.7527      1.00000
      7       2.4798      1.00000
      8       5.3355     -0.00000
      9       5.9853     -0.00000
     10       8.4979     -0.00000
     11       8.5611     -0.00000
     12      11.0462      0.00000
     13      11.2926      0.00000
     14      11.6167      0.00000
     15      11.7232      0.00000
     16      12.3513      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1208      1.00000
      2      -8.2430      1.00000
      3      -6.8471      1.00000
      4      -4.9096      1.00000
      5      -2.4716      1.00000
      6       0.2382      1.00000
      7       3.4101      0.04896
      8       6.0198     -0.00000
      9       6.7410     -0.00000
     10       7.3229     -0.00000
     11       7.8753     -0.00000
     12       9.0816      0.00000
     13       9.1123      0.00000
     14       9.5687      0.00000
     15       9.9067      0.00000
     16      10.2059      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1209      1.00000
      2      -8.2430      1.00000
      3      -6.8471      1.00000
      4      -4.9096      1.00000
      5      -2.4716      1.00000
      6       0.2382      1.00000
      7       3.4101      0.04898
      8       6.0200     -0.00000
      9       6.7409     -0.00000
     10       7.3228     -0.00000
     11       7.8752     -0.00000
     12       9.0829      0.00000
     13       9.0835      0.00000
     14       9.6312      0.00000
     15       9.8466      0.00000
     16      10.1693      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1209      1.00000
      2      -8.2430      1.00000
      3      -6.8471      1.00000
      4      -4.9096      1.00000
      5      -2.4715      1.00000
      6       0.2382      1.00000
      7       3.4101      0.04899
      8       6.0201     -0.00000
      9       6.7410     -0.00000
     10       7.3229     -0.00000
     11       7.8752     -0.00000
     12       9.0829      0.00000
     13       9.1046      0.00000
     14       9.5817      0.00000
     15       9.8844      0.00000
     16      10.2798      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1209      1.00000
      2      -8.2430      1.00000
      3      -6.8471      1.00000
      4      -4.9096      1.00000
      5      -2.4715      1.00000
      6       0.2382      1.00000
      7       3.4101      0.04897
      8       6.0201     -0.00000
      9       6.7407     -0.00000
     10       7.3229     -0.00000
     11       7.8752     -0.00000
     12       9.0831      0.00000
     13       9.1664      0.00000
     14       9.5735      0.00000
     15       9.7805      0.00000
     16      10.2070      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1209      1.00000
      2      -8.2430      1.00000
      3      -6.8471      1.00000
      4      -4.9096      1.00000
      5      -2.4716      1.00000
      6       0.2382      1.00000
      7       3.4101      0.04900
      8       6.0201     -0.00000
      9       6.7409     -0.00000
     10       7.3228     -0.00000
     11       7.8752     -0.00000
     12       9.0844      0.00000
     13       9.1833      0.00000
     14       9.5094      0.00000
     15       9.8411      0.00000
     16      10.3017      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1208      1.00000
      2      -8.2430      1.00000
      3      -6.8471      1.00000
      4      -4.9096      1.00000
      5      -2.4716      1.00000
      6       0.2382      1.00000
      7       3.4101      0.04896
      8       6.0203     -0.00000
      9       6.7420     -0.00000
     10       7.3236     -0.00000
     11       7.8753     -0.00000
     12       9.0915      0.00000
     13       9.1596      0.00000
     14       9.5552      0.00000
     15       9.9113      0.00000
     16      10.1003      0.00000

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

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6308      1.00000
      2      -6.7497      1.00000
      3      -5.3469      1.00000
      4      -3.4069      1.00000
      5      -0.9755      1.00000
      6       1.6278      1.00000
      7       3.2173      0.72787
      8       4.1852     -0.00000
      9       5.1023     -0.00000
     10       5.5899     -0.00000
     11       7.2068     -0.00000
     12       7.5282     -0.00000
     13       8.1143      0.00000
     14       8.7205      0.00000
     15       9.0377      0.00000
     16       9.5300      0.00000

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

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6308      1.00000
      2      -6.7497      1.00000
      3      -5.3469      1.00000
      4      -3.4069      1.00000
      5      -0.9755      1.00000
      6       1.6278      1.00000
      7       3.2173      0.72776
      8       4.1853     -0.00000
      9       5.1026     -0.00000
     10       5.5899     -0.00000
     11       7.2067     -0.00000
     12       7.5274     -0.00000
     13       8.1825      0.00000
     14       8.7642      0.00000
     15       9.1684      0.00000
     16       9.4482      0.00000

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

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

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

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

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6385      1.00000
      2      -4.7540      1.00000
      3      -3.3495      1.00000
      4      -1.4468      1.00000
      5      -0.2111      1.00000
      6       0.4357      1.00000
      7       1.3176      1.00000
      8       2.3943      1.00000
      9       3.7940     -0.00074
     10       4.1388     -0.00000
     11       6.2537     -0.00000
     12       6.6979     -0.00000
     13       8.0730      0.00000
     14       8.7581      0.00000
     15       8.9760      0.00000
     16       9.0004      0.00000

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

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

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6385      1.00000
      2      -4.7540      1.00000
      3      -3.3495      1.00000
      4      -1.4468      1.00000
      5      -0.2111      1.00000
      6       0.4357      1.00000
      7       1.3176      1.00000
      8       2.3943      1.00000
      9       3.7940     -0.00074
     10       4.1388     -0.00000
     11       6.2537     -0.00000
     12       6.6978     -0.00000
     13       8.1851      0.00000
     14       8.7478      0.00000
     15       8.9567      0.00000
     16       9.1148      0.00000

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

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

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

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

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

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8793      1.00000
      2      -6.9989      1.00000
      3      -5.5971      1.00000
      4      -3.6568      1.00000
      5      -1.2187      1.00000
      6       1.4383      1.00000
      7       4.3209     -0.00000
      8       5.4945     -0.00000
      9       5.8712     -0.00000
     10       6.4619     -0.00000
     11       6.7459     -0.00000
     12       7.3180     -0.00000
     13       7.8703      0.00000
     14       7.8959      0.00000
     15       8.5953      0.00000
     16       9.0738      0.00000

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

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1364      1.00000
      2      -5.2534      1.00000
      3      -3.8470      1.00000
      4      -1.9201      1.00000
      5       0.4299      1.00000
      6       1.9521      1.00000
      7       2.7625      1.00090
      8       3.5044     -0.03454
      9       4.4175     -0.00000
     10       4.6395     -0.00000
     11       5.4674     -0.00000
     12       6.0875     -0.00000
     13       6.7904      0.00000
     14       7.4482      0.00000
     15       8.6897      0.00000
     16       8.9179      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1363      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       2.7625      1.00090
      8       3.5043     -0.03452
      9       4.4175     -0.00000
     10       4.6396     -0.00000
     11       5.4676     -0.00000
     12       6.0875     -0.00000
     13       6.7115      0.00000
     14       7.2266      0.00000
     15       8.6114      0.00000
     16       8.8081      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1363      1.00000
      2      -5.2534      1.00000
      3      -3.8469      1.00000
      4      -1.9201      1.00000
      5       0.4299      1.00000
      6       1.9521      1.00000
      7       2.7626      1.00091
      8       3.5045     -0.03455
      9       4.4175     -0.00000
     10       4.6395     -0.00000
     11       5.4674     -0.00000
     12       6.0874     -0.00000
     13       6.6794      0.00000
     14       7.2308      0.00000
     15       8.7350      0.00000
     16       9.0024      0.00000

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

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1363      1.00000
      2      -5.2534      1.00000
      3      -3.8469      1.00000
      4      -1.9201      1.00000
      5       0.4299      1.00000
      6       1.9521      1.00000
      7       2.7626      1.00091
      8       3.5043     -0.03452
      9       4.4175     -0.00000
     10       4.6395     -0.00000
     11       5.4675     -0.00000
     12       6.0875     -0.00000
     13       6.6869      0.00000
     14       7.3297      0.00000
     15       8.9235      0.00000
     16       8.9291      0.00000

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

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8889      1.00000
      2      -3.0095      1.00000
      3      -1.6242      1.00000
      4      -1.1567      1.00000
      5      -0.3707      1.00000
      6       0.2051      1.00000
      7       1.2990      1.00000
      8       2.8139      1.00272
      9       3.2036      0.77911
     10       4.1251     -0.00000
     11       4.7946     -0.00000
     12       5.6291     -0.00000
     13       5.8660      0.00000
     14       6.8552      0.00000
     15       8.0782      0.00000
     16       8.2561      0.00000

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

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8889      1.00000
      2      -3.0095      1.00000
      3      -1.6242      1.00000
      4      -1.1567      1.00000
      5      -0.3707      1.00000
      6       0.2051      1.00000
      7       1.2992      1.00000
      8       2.8142      1.00274
      9       3.2035      0.77945
     10       4.1251     -0.00000
     11       4.7947     -0.00000
     12       5.6279     -0.00000
     13       5.9666      0.00000
     14       6.8458      0.00000
     15       8.1048      0.00000
     16       8.1213      0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8889      1.00000
      2      -3.0095      1.00000
      3      -1.6243      1.00000
      4      -1.1567      1.00000
      5      -0.3707      1.00000
      6       0.2051      1.00000
      7       1.2991      1.00000
      8       2.8141      1.00273
      9       3.2035      0.77966
     10       4.1251     -0.00000
     11       4.7947     -0.00000
     12       5.6290     -0.00000
     13       5.9928      0.00000
     14       6.6973      0.00000
     15       8.2037      0.00000
     16       8.2938      0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8889      1.00000
      2      -3.0095      1.00000
      3      -1.6242      1.00000
      4      -1.1567      1.00000
      5      -0.3707      1.00000
      6       0.2051      1.00000
      7       1.2990      1.00000
      8       2.8139      1.00272
      9       3.2036      0.77931
     10       4.1251     -0.00000
     11       4.7947     -0.00000
     12       5.6261     -0.00000
     13       5.9464      0.00000
     14       6.8176      0.00000
     15       7.9787      0.00000
     16       8.3054      0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1371      1.00000
      2      -3.2574      1.00000
      3      -1.8606      1.00000
      4      -0.0179      1.00000
      5       1.2634      1.00000
      6       1.2662      1.00000
      7       1.7125      1.00000
      8       2.1455      1.00000
      9       2.8940      1.01101
     10       3.4091      0.04849
     11       4.1903     -0.00000
     12       5.3281     -0.00000
     13       5.4106      0.00000
     14       6.0775      0.00000
     15       7.9165      0.00000
     16       8.1577      0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1372      1.00000
      2      -3.2575      1.00000
      3      -1.8606      1.00000
      4      -0.0179      1.00000
      5       1.2634      1.00000
      6       1.2662      1.00000
      7       1.7126      1.00000
      8       2.1455      1.00000
      9       2.8939      1.01100
     10       3.4090      0.04864
     11       4.1903     -0.00000
     12       5.3278     -0.00000
     13       5.4978      0.00000
     14       5.9979      0.00000
     15       7.8560      0.00000
     16       8.0994      0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1372      1.00000
      2      -3.2574      1.00000
      3      -1.8606      1.00000
      4      -0.0179      1.00000
      5       1.2634      1.00000
      6       1.2662      1.00000
      7       1.7126      1.00000
      8       2.1454      1.00000
      9       2.8941      1.01106
     10       3.4092      0.04814
     11       4.1902     -0.00000
     12       5.3281     -0.00000
     13       5.5340      0.00000
     14       5.9921      0.00000
     15       7.8570      0.00000
     16       8.1167      0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6604      1.00000
      2      -1.6263      1.00000
      3      -0.7916      1.00000
      4      -0.7850      1.00000
      5       0.3343      1.00000
      6       0.7194      1.00000
      7       1.0540      1.00000
      8       1.7515      1.00000
      9       2.3446      1.00000
     10       2.6005      1.00001
     11       3.9192     -0.00002
     12       5.3660     -0.00000
     13       5.3694      0.00000
     14       5.5726      0.00000
     15       7.3175      0.00000
     16       7.5886      0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6603      1.00000
      2      -1.6263      1.00000
      3      -0.7917      1.00000
      4      -0.7849      1.00000
      5       0.3344      1.00000
      6       0.7194      1.00000
      7       1.0540      1.00000
      8       1.7515      1.00000
      9       2.3444      1.00000
     10       2.6003      1.00001
     11       3.9193     -0.00002
     12       5.2831     -0.00000
     13       5.4036      0.00000
     14       5.6668      0.00000
     15       7.3413      0.00000
     16       7.6630      0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6604      1.00000
      2      -1.6263      1.00000
      3      -0.7916      1.00000
      4      -0.7850      1.00000
      5       0.3343      1.00000
      6       0.7194      1.00000
      7       1.0540      1.00000
      8       1.7514      1.00000
      9       2.3446      1.00000
     10       2.6005      1.00001
     11       3.9194     -0.00002
     12       5.2874     -0.00000
     13       5.4852      0.00000
     14       5.6893      0.00000
     15       7.1809      0.00000
     16       7.6295      0.00000
 Fermi energy:         3.2736975464

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8562      1.00000
      2      -9.9817      1.00000
      3      -8.5949      1.00000
      4      -6.6690      1.00000
      5      -4.2586      1.00000
      6      -1.5046      1.00000
      7       1.7283      1.00000
      8       4.6937     -0.00000
      9       5.3656     -0.00000
     10       7.9180     -0.00000
     11       8.0093     -0.00000
     12      11.9526      0.00000
     13      12.1501      0.00000
     14      16.3173      0.00000
     15      16.3935      0.00000
     16      16.6628      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6084      1.00000
      2      -9.7334      1.00000
      3      -8.3454      1.00000
      4      -6.4174      1.00000
      5      -4.0017      1.00000
      6      -1.2535      1.00000
      7       1.9829      1.00000
      8       4.9113     -0.00000
      9       5.5732     -0.00000
     10       8.1176     -0.00000
     11       8.2056     -0.00000
     12      12.1403      0.00000
     13      12.4888      0.00000
     14      12.5742      0.00000
     15      13.5759      0.00000
     16      14.4528      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6084      1.00000
      2      -9.7334      1.00000
      3      -8.3454      1.00000
      4      -6.4174      1.00000
      5      -4.0017      1.00000
      6      -1.2535      1.00000
      7       1.9829      1.00000
      8       4.9113     -0.00000
      9       5.5732     -0.00000
     10       8.1176     -0.00000
     11       8.2056     -0.00000
     12      12.1925      0.00000
     13      12.4918      0.00000
     14      12.5268      0.00000
     15      13.5676      0.00000
     16      14.8307      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6084      1.00000
      2      -9.7334      1.00000
      3      -8.3454      1.00000
      4      -6.4174      1.00000
      5      -4.0017      1.00000
      6      -1.2535      1.00000
      7       1.9829      1.00000
      8       4.9113     -0.00000
      9       5.5732     -0.00000
     10       8.1175     -0.00000
     11       8.2055     -0.00000
     12      12.1430      0.00000
     13      12.4646      0.00000
     14      12.5954      0.00000
     15      13.6042      0.00000
     16      15.0346      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8648      1.00000
      2      -8.9885      1.00000
      3      -7.5965      1.00000
      4      -5.6632      1.00000
      5      -3.2340      1.00000
      6      -0.5037      1.00000
      7       2.7202      1.00031
      8       5.5343     -0.00000
      9       6.1875     -0.00000
     10       8.4151     -0.00000
     11       8.7543     -0.00000
     12       9.3025      0.00000
     13       9.6920      0.00000
     14      10.8127      0.00000
     15      12.3731      0.00000
     16      12.7632      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8648      1.00000
      2      -8.9885      1.00000
      3      -7.5965      1.00000
      4      -5.6632      1.00000
      5      -3.2340      1.00000
      6      -0.5037      1.00000
      7       2.7202      1.00031
      8       5.5343     -0.00000
      9       6.1876     -0.00000
     10       8.4160     -0.00000
     11       8.7539     -0.00000
     12       9.3038      0.00000
     13       9.6902      0.00000
     14      10.8079      0.00000
     15      12.4680      0.00000
     16      12.6065      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8648      1.00000
      2      -8.9885      1.00000
      3      -7.5965      1.00000
      4      -5.6632      1.00000
      5      -3.2340      1.00000
      6      -0.5037      1.00000
      7       2.7202      1.00031
      8       5.5343     -0.00000
      9       6.1875     -0.00000
     10       8.4158     -0.00000
     11       8.7541     -0.00000
     12       9.3034      0.00000
     13       9.6955      0.00000
     14      10.7868      0.00000
     15      12.5647      0.00000
     16      12.6038      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6246      1.00000
      2      -7.7456      1.00000
      3      -6.3473      1.00000
      4      -4.4077      1.00000
      5      -1.9673      1.00000
      6       0.7200      1.00000
      7       3.7397     -0.00245
      8       5.0387     -0.00000
      9       5.9244     -0.00000
     10       6.7398     -0.00000
     11       7.2113     -0.00000
     12       7.4923     -0.00000
     13       8.6958      0.00000
     14       9.8121      0.00000
     15       9.8962      0.00000
     16      10.8594      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6246      1.00000
      2      -7.7456      1.00000
      3      -6.3473      1.00000
      4      -4.4077      1.00000
      5      -1.9673      1.00000
      6       0.7200      1.00000
      7       3.7397     -0.00245
      8       5.0388     -0.00000
      9       5.9244     -0.00000
     10       6.7406     -0.00000
     11       7.2131     -0.00000
     12       7.5392     -0.00000
     13       8.6714      0.00000
     14       9.7588      0.00000
     15       9.8858      0.00000
     16      10.8556      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6246      1.00000
      2      -7.7456      1.00000
      3      -6.3473      1.00000
      4      -4.4077      1.00000
      5      -1.9673      1.00000
      6       0.7200      1.00000
      7       3.7397     -0.00245
      8       5.0387     -0.00000
      9       5.9244     -0.00000
     10       6.7399     -0.00000
     11       7.2127     -0.00000
     12       7.5527     -0.00000
     13       8.6402      0.00000
     14       9.7405      0.00000
     15       9.9118      0.00000
     16      10.8697      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8848      1.00000
      2      -6.0017      1.00000
      3      -4.5968      1.00000
      4      -2.6615      1.00000
      5      -0.2844      1.00000
      6       1.2265      1.00000
      7       2.0817      1.00000
      8       2.8504      1.00533
      9       3.7534     -0.00181
     10       5.4990     -0.00000
     11       5.7037     -0.00000
     12       7.7227     -0.00000
     13       8.3893      0.00000
     14       8.6352      0.00000
     15      10.1303      0.00000
     16      10.7260      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8848      1.00000
      2      -6.0017      1.00000
      3      -4.5968      1.00000
      4      -2.6615      1.00000
      5      -0.2845      1.00000
      6       1.2265      1.00000
      7       2.0817      1.00000
      8       2.8505      1.00535
      9       3.7534     -0.00181
     10       5.4989     -0.00000
     11       5.7035     -0.00000
     12       7.7227     -0.00000
     13       8.2692      0.00000
     14       8.7053      0.00000
     15       9.9882      0.00000
     16      10.9725      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8848      1.00000
      2      -6.0017      1.00000
      3      -4.5968      1.00000
      4      -2.6615      1.00000
      5      -0.2845      1.00000
      6       1.2265      1.00000
      7       2.0817      1.00000
      8       2.8505      1.00535
      9       3.7534     -0.00181
     10       5.4989     -0.00000
     11       5.7035     -0.00000
     12       7.7227     -0.00000
     13       8.4410      0.00000
     14       8.5156      0.00000
     15      10.3080      0.00000
     16      10.6341      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6413      1.00000
      2      -3.7569      1.00000
      3      -2.3660      1.00000
      4      -1.9072      1.00000
      5      -1.1038      1.00000
      6      -0.5107      1.00000
      7       0.5730      1.00000
      8       2.1924      1.00000
      9       2.6158      1.00002
     10       4.6517     -0.00000
     11       4.8859     -0.00000
     12       7.1675     -0.00000
     13       8.0453      0.00000
     14       9.6026      0.00000
     15      10.1797      0.00000
     16      10.2162      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6413      1.00000
      2      -3.7569      1.00000
      3      -2.3660      1.00000
      4      -1.9072      1.00000
      5      -1.1038      1.00000
      6      -0.5108      1.00000
      7       0.5731      1.00000
      8       2.1928      1.00000
      9       2.6156      1.00002
     10       4.6518     -0.00000
     11       4.8858     -0.00000
     12       7.1676     -0.00000
     13       7.7588      0.00000
     14       9.9475      0.00000
     15      10.3058      0.00000
     16      10.8465      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6413      1.00000
      2      -3.7569      1.00000
      3      -2.3660      1.00000
      4      -1.9072      1.00000
      5      -1.1038      1.00000
      6      -0.5108      1.00000
      7       0.5730      1.00000
      8       2.1927      1.00000
      9       2.6157      1.00002
     10       4.6518     -0.00000
     11       4.8859     -0.00000
     12       7.1676     -0.00000
     13       7.6609      0.00000
     14       9.9515      0.00000
     15      10.0248      0.00000
     16      10.3201      0.00000

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

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1127      1.00000
      2      -9.2369      1.00000
      3      -7.8462      1.00000
      4      -5.9146      1.00000
      5      -3.4895      1.00000
      6      -0.7528      1.00000
      7       2.4797      1.00000
      8       5.3354     -0.00000
      9       5.9853     -0.00000
     10       8.4979     -0.00000
     11       8.5611     -0.00000
     12      11.0328      0.00000
     13      11.3736      0.00000
     14      11.4013      0.00000
     15      11.7969      0.00000
     16      12.3162      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1127      1.00000
      2      -9.2369      1.00000
      3      -7.8462      1.00000
      4      -5.9146      1.00000
      5      -3.4895      1.00000
      6      -0.7528      1.00000
      7       2.4797      1.00000
      8       5.3354     -0.00000
      9       5.9853     -0.00000
     10       8.4974     -0.00000
     11       8.5607     -0.00000
     12      11.0362      0.00000
     13      11.2112      0.00000
     14      11.6062      0.00000
     15      11.6686      0.00000
     16      12.5468      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1209      1.00000
      2      -8.2430      1.00000
      3      -6.8472      1.00000
      4      -4.9097      1.00000
      5      -2.4716      1.00000
      6       0.2381      1.00000
      7       3.4100      0.04925
      8       6.0204     -0.00000
      9       6.7407     -0.00000
     10       7.3227     -0.00000
     11       7.8752     -0.00000
     12       9.0215      0.00000
     13       9.2458      0.00000
     14       9.5748      0.00000
     15       9.8117      0.00000
     16      10.3919      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1209      1.00000
      2      -8.2430      1.00000
      3      -6.8472      1.00000
      4      -4.9097      1.00000
      5      -2.4716      1.00000
      6       0.2381      1.00000
      7       3.4100      0.04922
      8       6.0201     -0.00000
      9       6.7403     -0.00000
     10       7.3227     -0.00000
     11       7.8752     -0.00000
     12       9.0203      0.00000
     13       9.2211      0.00000
     14       9.5715      0.00000
     15       9.8599      0.00000
     16      10.6143      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1209      1.00000
      2      -8.2430      1.00000
      3      -6.8472      1.00000
      4      -4.9097      1.00000
      5      -2.4716      1.00000
      6       0.2381      1.00000
      7       3.4100      0.04926
      8       6.0206     -0.00000
      9       6.7419     -0.00000
     10       7.3231     -0.00000
     11       7.8753     -0.00000
     12       9.0251      0.00000
     13       9.3740      0.00000
     14       9.4489      0.00000
     15       9.8558      0.00000
     16      10.2039      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1209      1.00000
      2      -8.2430      1.00000
      3      -6.8472      1.00000
      4      -4.9097      1.00000
      5      -2.4716      1.00000
      6       0.2381      1.00000
      7       3.4100      0.04925
      8       6.0209     -0.00000
      9       6.7413     -0.00000
     10       7.3233     -0.00000
     11       7.8753     -0.00000
     12       9.0226      0.00000
     13       9.2010      0.00000
     14       9.6564      0.00000
     15       9.8057      0.00000
     16      10.1629      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1209      1.00000
      2      -8.2430      1.00000
      3      -6.8472      1.00000
      4      -4.9097      1.00000
      5      -2.4716      1.00000
      6       0.2381      1.00000
      7       3.4100      0.04925
      8       6.0207     -0.00000
      9       6.7410     -0.00000
     10       7.3231     -0.00000
     11       7.8752     -0.00000
     12       9.0233      0.00000
     13       9.2009      0.00000
     14       9.6318      0.00000
     15       9.9053      0.00000
     16      10.0436      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1209      1.00000
      2      -8.2430      1.00000
      3      -6.8472      1.00000
      4      -4.9097      1.00000
      5      -2.4716      1.00000
      6       0.2381      1.00000
      7       3.4100      0.04923
      8       6.0209     -0.00000
      9       6.7415     -0.00000
     10       7.3234     -0.00000
     11       7.8752     -0.00000
     12       9.0244      0.00000
     13       9.1950      0.00000
     14       9.5552      0.00000
     15       9.9589      0.00000
     16      10.0939      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6309      1.00000
      2      -6.7497      1.00000
      3      -5.3470      1.00000
      4      -3.4069      1.00000
      5      -0.9755      1.00000
      6       1.6277      1.00000
      7       3.2172      0.72843
      8       4.1852     -0.00000
      9       5.1025     -0.00000
     10       5.5898     -0.00000
     11       7.2068     -0.00000
     12       7.5280     -0.00000
     13       8.1544      0.00000
     14       8.6214      0.00000
     15       9.0717      0.00000
     16       9.7295      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6309      1.00000
      2      -6.7497      1.00000
      3      -5.3470      1.00000
      4      -3.4070      1.00000
      5      -0.9755      1.00000
      6       1.6277      1.00000
      7       3.2172      0.72839
      8       4.1853     -0.00000
      9       5.1023     -0.00000
     10       5.5898     -0.00000
     11       7.2073     -0.00000
     12       7.5299     -0.00000
     13       8.0727      0.00000
     14       8.6075      0.00000
     15       9.2396      0.00000
     16       9.5795      0.00000

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

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6309      1.00000
      2      -6.7497      1.00000
      3      -5.3470      1.00000
      4      -3.4070      1.00000
      5      -0.9755      1.00000
      6       1.6277      1.00000
      7       3.2172      0.72839
      8       4.1852     -0.00000
      9       5.1025     -0.00000
     10       5.5899     -0.00000
     11       7.2069     -0.00000
     12       7.5277     -0.00000
     13       8.1029      0.00000
     14       8.4990      0.00000
     15       9.0628      0.00000
     16      10.5605      0.00000

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

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

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6385      1.00000
      2      -4.7540      1.00000
      3      -3.3496      1.00000
      4      -1.4469      1.00000
      5      -0.2111      1.00000
      6       0.4357      1.00000
      7       1.3175      1.00000
      8       2.3943      1.00000
      9       3.7939     -0.00074
     10       4.1388     -0.00000
     11       6.2536     -0.00000
     12       6.6978     -0.00000
     13       8.0814      0.00000
     14       8.8727      0.00000
     15       9.1423      0.00000
     16       9.3169      0.00000

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

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

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

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6385      1.00000
      2      -4.7540      1.00000
      3      -3.3496      1.00000
      4      -1.4469      1.00000
      5      -0.2111      1.00000
      6       0.4356      1.00000
      7       1.3175      1.00000
      8       2.3944      1.00000
      9       3.7940     -0.00074
     10       4.1388     -0.00000
     11       6.2536     -0.00000
     12       6.6977     -0.00000
     13       8.0019      0.00000
     14       8.4748      0.00000
     15       9.2807      0.00000
     16       9.3660      0.00000

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

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

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

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

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

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8793      1.00000
      2      -6.9989      1.00000
      3      -5.5972      1.00000
      4      -3.6569      1.00000
      5      -1.2187      1.00000
      6       1.4382      1.00000
      7       4.3206     -0.00000
      8       5.4945     -0.00000
      9       5.8710     -0.00000
     10       6.4619     -0.00000
     11       6.7456     -0.00000
     12       7.3182     -0.00000
     13       7.8521      0.00000
     14       7.9168      0.00000
     15       7.9651      0.00000
     16      10.1499      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8793      1.00000
      2      -6.9989      1.00000
      3      -5.5972      1.00000
      4      -3.6569      1.00000
      5      -1.2187      1.00000
      6       1.4382      1.00000
      7       4.3206     -0.00000
      8       5.4944     -0.00000
      9       5.8709     -0.00000
     10       6.4620     -0.00000
     11       6.7456     -0.00000
     12       7.3176     -0.00000
     13       7.8343      0.00000
     14       7.8919      0.00000
     15       8.0024      0.00000
     16       9.8488      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1364      1.00000
      2      -5.2534      1.00000
      3      -3.8470      1.00000
      4      -1.9202      1.00000
      5       0.4299      1.00000
      6       1.9521      1.00000
      7       2.7624      1.00090
      8       3.5043     -0.03452
      9       4.4174     -0.00000
     10       4.6394     -0.00000
     11       5.4674     -0.00000
     12       6.0873     -0.00000
     13       6.7538      0.00000
     14       7.3766      0.00000
     15       8.3604      0.00000
     16       9.0219      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1364      1.00000
      2      -5.2534      1.00000
      3      -3.8470      1.00000
      4      -1.9202      1.00000
      5       0.4298      1.00000
      6       1.9521      1.00000
      7       2.7624      1.00090
      8       3.5045     -0.03455
      9       4.4174     -0.00000
     10       4.6395     -0.00000
     11       5.4675     -0.00000
     12       6.0874     -0.00000
     13       6.7281      0.00000
     14       7.3505      0.00000
     15       8.7891      0.00000
     16       8.9245      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1364      1.00000
      2      -5.2534      1.00000
      3      -3.8470      1.00000
      4      -1.9202      1.00000
      5       0.4298      1.00000
      6       1.9521      1.00000
      7       2.7625      1.00090
      8       3.5045     -0.03455
      9       4.4175     -0.00000
     10       4.6394     -0.00000
     11       5.4675     -0.00000
     12       6.0874     -0.00000
     13       6.6851      0.00000
     14       7.1980      0.00000
     15       8.8476      0.00000
     16       9.0776      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1364      1.00000
      2      -5.2534      1.00000
      3      -3.8470      1.00000
      4      -1.9202      1.00000
      5       0.4299      1.00000
      6       1.9521      1.00000
      7       2.7624      1.00090
      8       3.5043     -0.03452
      9       4.4175     -0.00000
     10       4.6395     -0.00000
     11       5.4674     -0.00000
     12       6.0874     -0.00000
     13       6.7623      0.00000
     14       7.1925      0.00000
     15       8.7202      0.00000
     16       8.8683      0.00000

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

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

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8890      1.00000
      2      -3.0095      1.00000
      3      -1.6243      1.00000
      4      -1.1567      1.00000
      5      -0.3707      1.00000
      6       0.2051      1.00000
      7       1.2989      1.00000
      8       2.8138      1.00272
      9       3.2035      0.77945
     10       4.1251     -0.00000
     11       4.7946     -0.00000
     12       5.6309     -0.00000
     13       5.9997      0.00000
     14       6.8349      0.00000
     15       8.0329      0.00000
     16       8.1394      0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8889      1.00000
      2      -3.0095      1.00000
      3      -1.6243      1.00000
      4      -1.1567      1.00000
      5      -0.3707      1.00000
      6       0.2050      1.00000
      7       1.2990      1.00000
      8       2.8141      1.00274
      9       3.2035      0.77954
     10       4.1251     -0.00000
     11       4.7947     -0.00000
     12       5.6322     -0.00000
     13       5.9753      0.00000
     14       6.7679      0.00000
     15       7.9762      0.00000
     16       8.2960      0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8890      1.00000
      2      -3.0095      1.00000
      3      -1.6243      1.00000
      4      -1.1567      1.00000
      5      -0.3707      1.00000
      6       0.2050      1.00000
      7       1.2990      1.00000
      8       2.8141      1.00274
      9       3.2035      0.77926
     10       4.1251     -0.00000
     11       4.7946     -0.00000
     12       5.6296     -0.00000
     13       5.8861      0.00000
     14       6.7791      0.00000
     15       8.0202      0.00000
     16       8.2717      0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8890      1.00000
      2      -3.0095      1.00000
      3      -1.6243      1.00000
      4      -1.1567      1.00000
      5      -0.3707      1.00000
      6       0.2051      1.00000
      7       1.2990      1.00000
      8       2.8138      1.00272
      9       3.2035      0.77936
     10       4.1251     -0.00000
     11       4.7946     -0.00000
     12       5.6300     -0.00000
     13       6.0208      0.00000
     14       6.8737      0.00000
     15       7.8405      0.00000
     16       8.2888      0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8889      1.00000
      2      -3.0095      1.00000
      3      -1.6243      1.00000
      4      -1.1567      1.00000
      5      -0.3707      1.00000
      6       0.2050      1.00000
      7       1.2989      1.00000
      8       2.8140      1.00273
      9       3.2035      0.77935
     10       4.1251     -0.00000
     11       4.7946     -0.00000
     12       5.6284     -0.00000
     13       5.9405      0.00000
     14       6.8243      0.00000
     15       8.0985      0.00000
     16       8.1149      0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8890      1.00000
      2      -3.0095      1.00000
      3      -1.6243      1.00000
      4      -1.1567      1.00000
      5      -0.3707      1.00000
      6       0.2050      1.00000
      7       1.2990      1.00000
      8       2.8142      1.00274
      9       3.2034      0.77983
     10       4.1251     -0.00000
     11       4.7946     -0.00000
     12       5.6292     -0.00000
     13       5.9438      0.00000
     14       6.7737      0.00000
     15       8.0893      0.00000
     16       8.2765      0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1372      1.00000
      2      -3.2574      1.00000
      3      -1.8606      1.00000
      4      -0.0179      1.00000
      5       1.2634      1.00000
      6       1.2661      1.00000
      7       1.7125      1.00000
      8       2.1454      1.00000
      9       2.8939      1.01099
     10       3.4090      0.04874
     11       4.1903     -0.00000
     12       5.3274     -0.00000
     13       5.4065      0.00000
     14       6.0404      0.00000
     15       7.8865      0.00000
     16       8.2551      0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1372      1.00000
      2      -3.2574      1.00000
      3      -1.8606      1.00000
      4      -0.0180      1.00000
      5       1.2634      1.00000
      6       1.2662      1.00000
      7       1.7125      1.00000
      8       2.1454      1.00000
      9       2.8938      1.01099
     10       3.4091      0.04839
     11       4.1904     -0.00000
     12       5.3276     -0.00000
     13       5.5854      0.00000
     14       5.9865      0.00000
     15       7.8373      0.00000
     16       7.8846      0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1372      1.00000
      2      -3.2575      1.00000
      3      -1.8607      1.00000
      4      -0.0180      1.00000
      5       1.2635      1.00000
      6       1.2661      1.00000
      7       1.7125      1.00000
      8       2.1455      1.00000
      9       2.8938      1.01099
     10       3.4090      0.04867
     11       4.1903     -0.00000
     12       5.3264     -0.00000
     13       5.4083      0.00000
     14       6.0870      0.00000
     15       7.9566      0.00000
     16       8.0246      0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6604      1.00000
      2      -1.6263      1.00000
      3      -0.7916      1.00000
      4      -0.7850      1.00000
      5       0.3343      1.00000
      6       0.7193      1.00000
      7       1.0540      1.00000
      8       1.7514      1.00000
      9       2.3443      1.00000
     10       2.6002      1.00001
     11       3.9194     -0.00002
     12       5.4014     -0.00000
     13       5.4063      0.00000
     14       5.5521      0.00000
     15       7.3192      0.00000
     16       7.6254      0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6604      1.00000
      2      -1.6263      1.00000
      3      -0.7916      1.00000
      4      -0.7850      1.00000
      5       0.3343      1.00000
      6       0.7194      1.00000
      7       1.0540      1.00000
      8       1.7514      1.00000
      9       2.3444      1.00000
     10       2.6004      1.00001
     11       3.9191     -0.00002
     12       5.3169     -0.00000
     13       5.3995      0.00000
     14       5.6382      0.00000
     15       7.3495      0.00000
     16       7.5578      0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6604      1.00000
      2      -1.6263      1.00000
      3      -0.7917      1.00000
      4      -0.7850      1.00000
      5       0.3343      1.00000
      6       0.7193      1.00000
      7       1.0540      1.00000
      8       1.7515      1.00000
      9       2.3443      1.00000
     10       2.6004      1.00001
     11       3.9193     -0.00002
     12       5.3657     -0.00000
     13       5.5252      0.00000
     14       5.5552      0.00000
     15       7.3340      0.00000
     16       7.4499      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.063  13.764  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.764  23.490  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.063  13.764   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.764  23.490   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.767  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
116.193 -62.058   0.000  -0.048   0.000  -0.000  -0.028  -0.000
-62.058  33.145  -0.000   0.016  -0.000   0.000   0.016   0.000
  0.000  -0.000   2.117  -0.000   0.000  -0.328   0.000  -0.000
 -0.048   0.016  -0.000   1.660   0.000   0.000  -0.255  -0.000
  0.000  -0.000   0.000   0.000   2.117  -0.000  -0.000  -0.328
 -0.000   0.000  -0.328   0.000  -0.000   0.051  -0.000   0.000
 -0.028   0.016   0.000  -0.255  -0.000  -0.000   0.039   0.000
 -0.000   0.000  -0.000  -0.000  -0.328   0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.008  -0.005  -0.001  -0.001   0.001   0.000   0.000  -0.000
 -0.005   0.002   0.001   0.000  -0.000  -0.000  -0.000   0.000
 -0.001   0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.001  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0011: real time      0.0011
    FORHF :  cpu time    194.1426: real time    194.8705
    FORNL :  cpu time      0.2585: real time      0.2602
    FORCOR:  cpu time      1.2567: real time      1.2596
    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
 -----------------------------------------------------------------------------------------------
   0.931E-03 0.116E-03 0.183E+03   0.505E-13 0.258E-13 -.182E+03   -.100E-02 -.135E-03 -.125E+01
   0.453E-04 -.150E-03 0.912E+02   -.421E-14 0.426E-14 -.913E+02   0.241E-05 0.212E-03 0.342E+00
   -.255E-03 0.736E-03 0.665E-03   -.131E-12 -.813E-13 0.585E-11   0.189E-03 -.780E-03 -.703E-03
   0.573E-03 -.395E-03 -.912E+02   0.138E-12 0.792E-13 0.913E+02   -.714E-03 0.523E-03 -.341E+00
   -.242E-03 0.567E-03 -.183E+03   -.486E-13 -.245E-13 0.182E+03   0.252E-03 -.622E-03 0.125E+01
 -----------------------------------------------------------------------------------------------
   0.111E-02 0.916E-03 -.191E-02   0.439E-14 0.346E-14 0.284E-13   -.128E-02 -.802E-03 0.185E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000016     -0.000033     -0.100740
      0.00000      0.00000      2.33311         0.000090      0.000043      0.187546
      1.42873      0.82488      4.66621        -0.000030     -0.000049      0.000042
      2.85746      1.64976      6.99932        -0.000091      0.000101     -0.187433
      0.00000      0.00000      9.33242         0.000047     -0.000062      0.100585
 -----------------------------------------------------------------------------------
    total drift:                               -0.000210      0.000092     -0.000016


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



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

  energy  without entropy=      -13.87932022  energy(sigma->0) =      -13.88168763
 


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


    POTLOK:  cpu time      1.2582: real time      1.2610


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


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

 Reset! Starting new Quasi-Newton update for ions 


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


    WAVPRE:  cpu time      0.7576: real time      0.8364
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0510: real time      0.0511
    POTLOK:  cpu time      1.2571: real time      1.2599
    EDDIAG:  cpu time    259.2727: real time    260.2532
    CHARGE:  cpu time      0.1468: real time      0.1474
 writing wavefunctions
     LOOP+:  cpu time   8097.1306: real time   8127.7539


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


    POTLOK:  cpu time      0.4577: real time      0.4590
    SETDIJ:  cpu time      0.7961: real time      0.7977
    TRIAL :  cpu time    259.4555: real time    260.4345
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1462: real time      0.1469
    --------------------------------------------
      LOOP:  cpu time    260.8628: real time    261.8914

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5875154E-03  (-0.1947603E-02)
 number of electron      15.0000000 magnetization      -0.0000631
 augmentation part       -0.0010578 magnetization       0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.56400286
  -Hartree energ DENC   =      -705.55273668
  -exchange      EXHF   =        33.33390999
  -V(xc)+E(xc)   XCENC  =       -83.53053133
  PAW double counting   =    101612.50713833  -101511.55385876
  entropy T*S    EENTRO =        -0.00287910
  eigenvalues    EBANDS =       -34.22877611
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88227492 eV

  energy without entropy =      -13.87939582  energy(sigma->0) =      -13.88131522
  exchange ACFDT corr.  =        -0.00431547  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4576: real time      0.4590
    SETDIJ:  cpu time      0.7962: real time      0.7977
    TRIAL :  cpu time    259.8441: real time    260.8305
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1465: real time      0.1472
    --------------------------------------------
      LOOP:  cpu time    261.2472: real time    262.2371

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9293011E-03  (-0.1576824E-02)
 number of electron      15.0000000 magnetization      -0.0000624
 augmentation part       -0.0010564 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.56400286
  -Hartree energ DENC   =      -705.13318348
  -exchange      EXHF   =        33.33157558
  -V(xc)+E(xc)   XCENC  =       -83.53139421
  PAW double counting   =    101605.49732157  -101504.54393434
  entropy T*S    EENTRO =        -0.00288428
  eigenvalues    EBANDS =       -34.64609735
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88320422 eV

  energy without entropy =      -13.88031995  energy(sigma->0) =      -13.88224280
  exchange ACFDT corr.  =        -0.00435256  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4570: real time      0.4583
    SETDIJ:  cpu time      0.7951: real time      0.7966
    TRIAL :  cpu time    259.7476: real time    260.7109
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1455: real time      0.1462
    --------------------------------------------
      LOOP:  cpu time    261.1479: real time    262.1148

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9013666E-03  (-0.4435481E-03)
 number of electron      15.0000000 magnetization      -0.0000607
 augmentation part       -0.0010615 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.56400286
  -Hartree energ DENC   =      -704.90551149
  -exchange      EXHF   =        33.32985997
  -V(xc)+E(xc)   XCENC  =       -83.53206407
  PAW double counting   =    101600.54545962  -101499.59204376
  entropy T*S    EENTRO =        -0.00283269
  eigenvalues    EBANDS =       -34.87230868
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88410559 eV

  energy without entropy =      -13.88127290  energy(sigma->0) =      -13.88316136
  exchange ACFDT corr.  =        -0.00435663  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4567: real time      0.4580
    SETDIJ:  cpu time      0.7963: real time      0.7979
    TRIAL :  cpu time    259.7604: real time    260.7245
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1463: real time      0.1469
    --------------------------------------------
      LOOP:  cpu time    261.1624: real time    262.1300

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3018212E-03  (-0.2818101E-03)
 number of electron      15.0000000 magnetization      -0.0000587
 augmentation part       -0.0010690 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.56400286
  -Hartree energ DENC   =      -704.94970024
  -exchange      EXHF   =        33.32965674
  -V(xc)+E(xc)   XCENC  =       -83.53221150
  PAW double counting   =    101598.19712188  -101497.24379219
  entropy T*S    EENTRO =        -0.00279053
  eigenvalues    EBANDS =       -34.82803653
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88440741 eV

  energy without entropy =      -13.88161688  energy(sigma->0) =      -13.88347723
  exchange ACFDT corr.  =        -0.00433030  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4568: real time      0.4582
    SETDIJ:  cpu time      0.7958: real time      0.7973
    TRIAL :  cpu time    260.2567: real time    261.2225
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1451: real time      0.1458
    --------------------------------------------
      LOOP:  cpu time    261.6572: real time    262.6265

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1251299E-03  (-0.2119673E-03)
 number of electron      15.0000000 magnetization      -0.0000566
 augmentation part       -0.0010745 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.56400286
  -Hartree energ DENC   =      -705.03121528
  -exchange      EXHF   =        33.33019206
  -V(xc)+E(xc)   XCENC  =       -83.53208888
  PAW double counting   =    101598.03204951  -101497.07879555
  entropy T*S    EENTRO =        -0.00277684
  eigenvalues    EBANDS =       -34.74727099
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88453254 eV

  energy without entropy =      -13.88175570  energy(sigma->0) =      -13.88360693
  exchange ACFDT corr.  =        -0.00430465  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      0.7963: real time      0.7979
    TRIAL :  cpu time    259.4908: real time    260.4561
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1451: real time      0.1457
    --------------------------------------------
      LOOP:  cpu time    260.8920: real time    261.8610

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1239059E-03  (-0.7053059E-04)
 number of electron      15.0000000 magnetization      -0.0000544
 augmentation part       -0.0010772 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.56400286
  -Hartree energ DENC   =      -705.04246212
  -exchange      EXHF   =        33.33075523
  -V(xc)+E(xc)   XCENC  =       -83.53192705
  PAW double counting   =    101600.43864914  -101499.48546411
  entropy T*S    EENTRO =        -0.00277276
  eigenvalues    EBANDS =       -34.73681780
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88465645 eV

  energy without entropy =      -13.88188368  energy(sigma->0) =      -13.88373219
  exchange ACFDT corr.  =        -0.00429071  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4561: real time      0.4574
    SETDIJ:  cpu time      0.7955: real time      0.7970
    TRIAL :  cpu time    258.6091: real time    259.5933
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1441: real time      0.1448
    --------------------------------------------
      LOOP:  cpu time    260.0075: real time    260.9952

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5106524E-04  (-0.4753523E-04)
 number of electron      15.0000000 magnetization      -0.0000520
 augmentation part       -0.0010773 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.56400286
  -Hartree energ DENC   =      -705.03711552
  -exchange      EXHF   =        33.33118734
  -V(xc)+E(xc)   XCENC  =       -83.53178565
  PAW double counting   =    101604.38569471  -101503.43253874
  entropy T*S    EENTRO =        -0.00276007
  eigenvalues    EBANDS =       -34.74276400
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88470751 eV

  energy without entropy =      -13.88194744  energy(sigma->0) =      -13.88378749
  exchange ACFDT corr.  =        -0.00428247  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4561: real time      0.4574
    SETDIJ:  cpu time      0.7975: real time      0.7990
    TRIAL :  cpu time    258.2691: real time    259.2490
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1442: real time      0.1448
    --------------------------------------------
      LOOP:  cpu time    259.6695: real time    260.6529

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2451097E-04  (-0.3359531E-04)
 number of electron      15.0000000 magnetization      -0.0000497
 augmentation part       -0.0010753 magnetization       0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.56400286
  -Hartree energ DENC   =      -705.06299052
  -exchange      EXHF   =        33.33151042
  -V(xc)+E(xc)   XCENC  =       -83.53167247
  PAW double counting   =    101609.43839106  -101508.48522219
  entropy T*S    EENTRO =        -0.00274372
  eigenvalues    EBANDS =       -34.71737536
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88473202 eV

  energy without entropy =      -13.88198830  energy(sigma->0) =      -13.88381745
  exchange ACFDT corr.  =        -0.00427241  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4608: real time      0.4621
    SETDIJ:  cpu time      0.8101: real time      0.8116
    TRIAL :  cpu time    260.2772: real time    261.2785
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1439: real time      0.1446
    --------------------------------------------
      LOOP:  cpu time    261.6947: real time    262.6995

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2078959E-04  (-0.1321855E-04)
 number of electron      15.0000000 magnetization      -0.0000473
 augmentation part       -0.0010722 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.56400286
  -Hartree energ DENC   =      -705.09263996
  -exchange      EXHF   =        33.33164882
  -V(xc)+E(xc)   XCENC  =       -83.53162156
  PAW double counting   =    101615.13128904  -101514.17812487
  entropy T*S    EENTRO =        -0.00273537
  eigenvalues    EBANDS =       -34.68794765
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88475281 eV

  energy without entropy =      -13.88201744  energy(sigma->0) =      -13.88384102
  exchange ACFDT corr.  =        -0.00426244  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4575: real time      0.4588
    SETDIJ:  cpu time      0.7972: real time      0.7987
    TRIAL :  cpu time    259.6960: real time    260.7052
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1446: real time      0.1453
    --------------------------------------------
      LOOP:  cpu time    261.0982: real time    262.1109

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1056727E-04  (-0.9732708E-05)
 number of electron      15.0000000 magnetization      -0.0000450
 augmentation part       -0.0010688 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.56400286
  -Hartree energ DENC   =      -705.09073291
  -exchange      EXHF   =        33.33158166
  -V(xc)+E(xc)   XCENC  =       -83.53164296
  PAW double counting   =    101620.59795793  -101519.64476720
  entropy T*S    EENTRO =        -0.00273275
  eigenvalues    EBANDS =       -34.68981163
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88476338 eV

  energy without entropy =      -13.88203063  energy(sigma->0) =      -13.88385246
  exchange ACFDT corr.  =        -0.00425718  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4567: real time      0.4580
    SETDIJ:  cpu time      0.7951: real time      0.7967
    TRIAL :  cpu time    259.7273: real time    260.7349
    CORREC:  cpu time      0.0023: real time      0.0024
    EDDIAG:  cpu time    258.5421: real time    259.4994
    CHARGE:  cpu time      0.1427: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time    519.6669: real time    521.6353

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5942443E-05  (-0.5908400E-05)
 number of electron      15.0000000 magnetization      -0.0000428
 augmentation part       -0.0010660 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.56400286
  -Hartree energ DENC   =      -705.06957269
  -exchange      EXHF   =        33.33138305
  -V(xc)+E(xc)   XCENC  =       -83.53169047
  PAW double counting   =    101625.92032174  -101524.96710506
  entropy T*S    EENTRO =        -0.00272825
  eigenvalues    EBANDS =       -34.71082308
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88476932 eV

  energy without entropy =      -13.88204107  energy(sigma->0) =      -13.88385990
  exchange ACFDT corr.  =        -0.00425487  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0397


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

 Fermi energy:         3.2731410146

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8574      1.00000
      2      -9.9668      1.00000
      3      -8.5862      1.00000
      4      -6.6763      1.00000
      5      -4.2578      1.00000
      6      -1.5047      1.00000
      7       1.7333      1.00000
      8       4.6862     -0.00000
      9       5.3626     -0.00000
     10       7.9150     -0.00000
     11       8.0064     -0.00000
     12      11.8920      0.00000
     13      12.2048      0.00000
     14      16.1121      0.00000
     15      16.3803      0.00000
     16      16.8064      0.00000

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

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

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

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8661      1.00000
      2      -8.9735      1.00000
      3      -7.5878      1.00000
      4      -5.6706      1.00000
      5      -3.2334      1.00000
      6      -0.5040      1.00000
      7       2.7249      1.00036
      8       5.5273     -0.00000
      9       6.1842     -0.00000
     10       8.4029     -0.00000
     11       8.7500      0.00000
     12       9.2849      0.00000
     13       9.7214      0.00000
     14      10.7929      0.00000
     15      12.4422      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       2.7248      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       9.7204      0.00000
     14      10.7928      0.00000
     15      12.6203      0.00000
     16      12.9515      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8661      1.00000
      2      -8.9735      1.00000
      3      -7.5878      1.00000
      4      -5.6706      1.00000
      5      -3.2334      1.00000
      6      -0.5040      1.00000
      7       2.7248      1.00036
      8       5.5273     -0.00000
      9       6.1842     -0.00000
     10       8.4028     -0.00000
     11       8.7499      0.00000
     12       9.2847      0.00000
     13       9.7201      0.00000
     14      10.7928      0.00000
     15      12.4157      0.00000
     16      12.6393      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6260      1.00000
      2      -7.7305      1.00000
      3      -6.3384      1.00000
      4      -4.4154      1.00000
      5      -1.9668      1.00000
      6       0.7195      1.00000
      7       3.7425     -0.00226
      8       5.0389     -0.00000
      9       5.9391     -0.00000
     10       6.7308     -0.00000
     11       7.1807     -0.00000
     12       7.3267     -0.00000
     13       8.8380      0.00000
     14       9.7274      0.00000
     15       9.9710      0.00000
     16      11.4443      0.00000

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

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

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

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

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

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

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

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

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1140      1.00000
      2      -9.2219      1.00000
      3      -7.8375      1.00000
      4      -5.9220      1.00000
      5      -3.4888      1.00000
      6      -0.7530      1.00000
      7       2.4844      1.00000
      8       5.3283     -0.00000
      9       5.9822     -0.00000
     10       8.4940     -0.00000
     11       8.5567     -0.00000
     12      11.0385      0.00000
     13      11.0521      0.00000
     14      11.5966      0.00000
     15      11.7546      0.00000
     16      12.6553      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1140      1.00000
      2      -9.2219      1.00000
      3      -7.8375      1.00000
      4      -5.9220      1.00000
      5      -3.4888      1.00000
      6      -0.7530      1.00000
      7       2.4844      1.00000
      8       5.3283     -0.00000
      9       5.9822     -0.00000
     10       8.4940     -0.00000
     11       8.5567     -0.00000
     12      11.0258      0.00000
     13      11.0547      0.00000
     14      11.5406      0.00000
     15      11.7844      0.00000
     16      12.6066      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1140      1.00000
      2      -9.2219      1.00000
      3      -7.8375      1.00000
      4      -5.9220      1.00000
      5      -3.4888      1.00000
      6      -0.7530      1.00000
      7       2.4844      1.00000
      8       5.3283     -0.00000
      9       5.9822     -0.00000
     10       8.4940     -0.00000
     11       8.5567     -0.00000
     12      11.0253      0.00000
     13      11.0533      0.00000
     14      11.5442      0.00000
     15      11.7286      0.00000
     16      12.6261      0.00000

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

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1222      1.00000
      2      -8.2280      1.00000
      3      -6.8384      1.00000
      4      -4.9173      1.00000
      5      -2.4710      1.00000
      6       0.2376      1.00000
      7       3.4141      0.03956
      8       6.0147     -0.00000
      9       6.7343     -0.00000
     10       7.3183     -0.00000
     11       7.8897     -0.00000
     12       8.9783      0.00000
     13       9.1546      0.00000
     14       9.6000      0.00000
     15       9.8195      0.00000
     16      10.2606      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1222      1.00000
      2      -8.2280      1.00000
      3      -6.8384      1.00000
      4      -4.9173      1.00000
      5      -2.4710      1.00000
      6       0.2376      1.00000
      7       3.4141      0.03956
      8       6.0147     -0.00000
      9       6.7343     -0.00000
     10       7.3183     -0.00000
     11       7.8897     -0.00000
     12       8.9786      0.00000
     13       9.1550      0.00000
     14       9.5962      0.00000
     15       9.8347      0.00000
     16      10.3058      0.00000

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

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1222      1.00000
      2      -8.2280      1.00000
      3      -6.8384      1.00000
      4      -4.9173      1.00000
      5      -2.4710      1.00000
      6       0.2376      1.00000
      7       3.4141      0.03956
      8       6.0147     -0.00000
      9       6.7343     -0.00000
     10       7.3183     -0.00000
     11       7.8897     -0.00000
     12       8.9806      0.00000
     13       9.1559      0.00000
     14       9.5981      0.00000
     15       9.8202      0.00000
     16      10.3226      0.00000

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

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

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

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

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6323      1.00000
      2      -6.7345      1.00000
      3      -5.3380      1.00000
      4      -3.4147      1.00000
      5      -0.9750      1.00000
      6       1.6273      1.00000
      7       3.2152      0.73483
      8       4.1986     -0.00000
      9       5.1087     -0.00000
     10       5.5972     -0.00000
     11       7.1969     -0.00000
     12       7.5159     -0.00000
     13       8.0525     -0.00000
     14       8.5326     -0.00000
     15       9.0419      0.00000
     16       9.6462      0.00000

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

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

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

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

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6401      1.00000
      2      -4.7386      1.00000
      3      -3.3403      1.00000
      4      -1.4541      1.00000
      5      -0.2141      1.00000
      6       0.4473      1.00000
      7       1.3228      1.00000
      8       2.4022      1.00000
      9       3.7937     -0.00073
     10       4.1312     -0.00000
     11       6.2529     -0.00000
     12       6.6997     -0.00000
     13       7.7634     -0.00000
     14       8.4558     -0.00000
     15       8.9222      0.00000
     16       9.5466      0.00000

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

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

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

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

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

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

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

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

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8807      1.00000
      2      -6.9838      1.00000
      3      -5.5882      1.00000
      4      -3.6646      1.00000
      5      -1.2183      1.00000
      6       1.4375      1.00000
      7       4.3223     -0.00000
      8       5.4934     -0.00000
      9       5.8726     -0.00000
     10       6.4740     -0.00000
     11       6.7611     -0.00000
     12       7.3103     -0.00000
     13       7.7892     -0.00000
     14       7.8965     -0.00000
     15       8.0151     -0.00000
     16       9.6302      0.00000

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

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1379      1.00000
      2      -5.2380      1.00000
      3      -3.8378      1.00000
      4      -1.9279      1.00000
      5       0.4306      1.00000
      6       1.9511      1.00000
      7       2.7698      1.00107
      8       3.5109     -0.03524
      9       4.4258     -0.00000
     10       4.6386     -0.00000
     11       5.4784     -0.00000
     12       6.0850     -0.00000
     13       6.6301     -0.00000
     14       7.1674     -0.00000
     15       8.7322      0.00000
     16       8.9955      0.00000

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

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1379      1.00000
      2      -5.2380      1.00000
      3      -3.8378      1.00000
      4      -1.9279      1.00000
      5       0.4306      1.00000
      6       1.9511      1.00000
      7       2.7698      1.00107
      8       3.5109     -0.03524
      9       4.4258     -0.00000
     10       4.6386     -0.00000
     11       5.4784     -0.00000
     12       6.0850     -0.00000
     13       6.6262     -0.00000
     14       7.1823     -0.00000
     15       8.6045     -0.00000
     16       8.9511      0.00000

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

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

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8906      1.00000
      2      -2.9938      1.00000
      3      -1.6147      1.00000
      4      -1.1584      1.00000
      5      -0.3581      1.00000
      6       0.2036      1.00000
      7       1.3040      1.00000
      8       2.8131      1.00269
      9       3.1995      0.78992
     10       4.1226     -0.00000
     11       4.8041     -0.00000
     12       5.6208     -0.00000
     13       5.8768     -0.00000
     14       6.7714     -0.00000
     15       7.9672     -0.00000
     16       8.3652     -0.00000

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

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

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

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

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

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1388      1.00000
      2      -3.2418      1.00000
      3      -1.8511      1.00000
      4      -0.0245      1.00000
      5       1.2595      1.00000
      6       1.2645      1.00000
      7       1.7262      1.00000
      8       2.1570      1.00000
      9       2.9020      1.01237
     10       3.4190      0.03121
     11       4.1952     -0.00000
     12       5.3070     -0.00000
     13       5.3900     -0.00000
     14       6.0552     -0.00000
     15       7.8648     -0.00000
     16       8.2281     -0.00000

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

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1388      1.00000
      2      -3.2418      1.00000
      3      -1.8511      1.00000
      4      -0.0245      1.00000
      5       1.2595      1.00000
      6       1.2645      1.00000
      7       1.7262      1.00000
      8       2.1570      1.00000
      9       2.9021      1.01238
     10       3.4190      0.03119
     11       4.1952     -0.00000
     12       5.3070     -0.00000
     13       5.3901     -0.00000
     14       6.0551     -0.00000
     15       7.8966     -0.00000
     16       8.0828     -0.00000

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

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

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6615      1.00000
      2      -1.6286      1.00000
      3      -0.7791      1.00000
      4      -0.7663      1.00000
      5       0.3455      1.00000
      6       0.7269      1.00000
      7       1.0527      1.00000
      8       1.7622      1.00000
      9       2.3413      1.00000
     10       2.6001      1.00001
     11       3.9192     -0.00002
     12       5.2137     -0.00000
     13       5.4173     -0.00000
     14       5.6324     -0.00000
     15       7.3060     -0.00000
     16       7.6841     -0.00000
 Fermi energy:         3.2731410146

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8574      1.00000
      2      -9.9668      1.00000
      3      -8.5863      1.00000
      4      -6.6763      1.00000
      5      -4.2578      1.00000
      6      -1.5047      1.00000
      7       1.7333      1.00000
      8       4.6862     -0.00000
      9       5.3625     -0.00000
     10       7.9149     -0.00000
     11       8.0064     -0.00000
     12      11.8919      0.00000
     13      12.2050      0.00000
     14      16.1247      0.00000
     15      16.3167      0.00000
     16      16.7893      0.00000

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

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

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

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8661      1.00000
      2      -8.9736      1.00000
      3      -7.5878      1.00000
      4      -5.6707      1.00000
      5      -3.2334      1.00000
      6      -0.5040      1.00000
      7       2.7248      1.00036
      8       5.5273     -0.00000
      9       6.1842     -0.00000
     10       8.4028     -0.00000
     11       8.7499      0.00000
     12       9.2847      0.00000
     13       9.7200      0.00000
     14      10.7928      0.00000
     15      12.3550      0.00000
     16      12.7635      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8661      1.00000
      2      -8.9736      1.00000
      3      -7.5878      1.00000
      4      -5.6707      1.00000
      5      -3.2334      1.00000
      6      -0.5040      1.00000
      7       2.7248      1.00036
      8       5.5273     -0.00000
      9       6.1842     -0.00000
     10       8.4028     -0.00000
     11       8.7499      0.00000
     12       9.2847      0.00000
     13       9.7201      0.00000
     14      10.7926      0.00000
     15      12.3909      0.00000
     16      12.6412      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8661      1.00000
      2      -8.9736      1.00000
      3      -7.5878      1.00000
      4      -5.6707      1.00000
      5      -3.2334      1.00000
      6      -0.5040      1.00000
      7       2.7248      1.00036
      8       5.5273     -0.00000
      9       6.1842     -0.00000
     10       8.4028     -0.00000
     11       8.7499      0.00000
     12       9.2847      0.00000
     13       9.7202      0.00000
     14      10.7926      0.00000
     15      12.4290      0.00000
     16      12.6368      0.00000

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

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

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

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

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

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

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6431      1.00000
      2      -3.7413      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       4.6540     -0.00000
     11       4.8828     -0.00000
     12       7.1664     -0.00000
     13       7.6207     -0.00000
     14       9.7934      0.00000
     15      10.0440      0.00000
     16      10.5165      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6431      1.00000
      2      -3.7414      1.00000
      3      -2.3566      1.00000
      4      -1.9092      1.00000
      5      -1.0911      1.00000
      6      -0.5126      1.00000
      7       0.5779      1.00000
      8       2.1907      1.00000
      9       2.6105      1.00001
     10       4.6541     -0.00000
     11       4.8827     -0.00000
     12       7.1664     -0.00000
     13       7.6213     -0.00000
     14       9.8800      0.00000
     15      10.3020      0.00000
     16      10.6981      0.00000

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

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1140      1.00000
      2      -9.2220      1.00000
      3      -7.8375      1.00000
      4      -5.9220      1.00000
      5      -3.4888      1.00000
      6      -0.7531      1.00000
      7       2.4844      1.00000
      8       5.3283     -0.00000
      9       5.9822     -0.00000
     10       8.4940     -0.00000
     11       8.5567     -0.00000
     12      11.0228      0.00000
     13      11.0608      0.00000
     14      11.5414      0.00000
     15      11.7782      0.00000
     16      12.5955      0.00000

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

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

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1222      1.00000
      2      -8.2280      1.00000
      3      -6.8384      1.00000
      4      -4.9173      1.00000
      5      -2.4710      1.00000
      6       0.2376      1.00000
      7       3.4141      0.03968
      8       6.0146     -0.00000
      9       6.7343     -0.00000
     10       7.3183     -0.00000
     11       7.8897     -0.00000
     12       8.9785      0.00000
     13       9.1566      0.00000
     14       9.5958      0.00000
     15       9.8199      0.00000
     16      10.4565      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1222      1.00000
      2      -8.2280      1.00000
      3      -6.8384      1.00000
      4      -4.9173      1.00000
      5      -2.4710      1.00000
      6       0.2376      1.00000
      7       3.4141      0.03967
      8       6.0146     -0.00000
      9       6.7343     -0.00000
     10       7.3183     -0.00000
     11       7.8897     -0.00000
     12       8.9808      0.00000
     13       9.1652      0.00000
     14       9.6006      0.00000
     15       9.8436      0.00000
     16      10.4795      0.00000

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

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

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

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

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

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

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

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6323      1.00000
      2      -6.7346      1.00000
      3      -5.3380      1.00000
      4      -3.4147      1.00000
      5      -0.9750      1.00000
      6       1.6273      1.00000
      7       3.2151      0.73512
      8       4.1986     -0.00000
      9       5.1087     -0.00000
     10       5.5971     -0.00000
     11       7.1969     -0.00000
     12       7.5158     -0.00000
     13       8.0486     -0.00000
     14       8.5216     -0.00000
     15       9.0367      0.00000
     16      10.4937      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      -5.3381      1.00000
      4      -3.4147      1.00000
      5      -0.9750      1.00000
      6       1.6273      1.00000
      7       3.2151      0.73509
      8       4.1986     -0.00000
      9       5.1087     -0.00000
     10       5.5971     -0.00000
     11       7.1969     -0.00000
     12       7.5159     -0.00000
     13       8.0501     -0.00000
     14       8.5321     -0.00000
     15       9.0255      0.00000
     16       9.8288      0.00000

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

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6401      1.00000
      2      -4.7386      1.00000
      3      -3.3403      1.00000
      4      -1.4541      1.00000
      5      -0.2141      1.00000
      6       0.4473      1.00000
      7       1.3227      1.00000
      8       2.4022      1.00000
      9       3.7937     -0.00073
     10       4.1312     -0.00000
     11       6.2529     -0.00000
     12       6.6997     -0.00000
     13       7.7295     -0.00000
     14       8.6174     -0.00000
     15       9.1439      0.00000
     16       9.6925      0.00000

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

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

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

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

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

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

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

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

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

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

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

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

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

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1379      1.00000
      2      -5.2380      1.00000
      3      -3.8378      1.00000
      4      -1.9279      1.00000
      5       0.4306      1.00000
      6       1.9510      1.00000
      7       2.7698      1.00107
      8       3.5109     -0.03524
      9       4.4258     -0.00000
     10       4.6386     -0.00000
     11       5.4783     -0.00000
     12       6.0850     -0.00000
     13       6.6286     -0.00000
     14       7.1637     -0.00000
     15       8.7106      0.00000
     16       9.2208      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1379      1.00000
      2      -5.2380      1.00000
      3      -3.8378      1.00000
      4      -1.9279      1.00000
      5       0.4306      1.00000
      6       1.9510      1.00000
      7       2.7698      1.00107
      8       3.5108     -0.03523
      9       4.4258     -0.00000
     10       4.6386     -0.00000
     11       5.4784     -0.00000
     12       6.0850     -0.00000
     13       6.6315     -0.00000
     14       7.1631     -0.00000
     15       8.6109     -0.00000
     16       8.8820      0.00000

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

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1379      1.00000
      2      -5.2380      1.00000
      3      -3.8378      1.00000
      4      -1.9279      1.00000
      5       0.4306      1.00000
      6       1.9510      1.00000
      7       2.7698      1.00107
      8       3.5109     -0.03524
      9       4.4258     -0.00000
     10       4.6386     -0.00000
     11       5.4783     -0.00000
     12       6.0850     -0.00000
     13       6.6257     -0.00000
     14       7.1631     -0.00000
     15       8.8774      0.00000
     16       9.2918      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8907      1.00000
      2      -2.9939      1.00000
      3      -1.6147      1.00000
      4      -1.1585      1.00000
      5      -0.3581      1.00000
      6       0.2036      1.00000
      7       1.3040      1.00000
      8       2.8130      1.00268
      9       3.1995      0.78988
     10       4.1226     -0.00000
     11       4.8041     -0.00000
     12       5.6208     -0.00000
     13       5.8768     -0.00000
     14       6.7705     -0.00000
     15       7.9961     -0.00000
     16       8.3046     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8907      1.00000
      2      -2.9939      1.00000
      3      -1.6148      1.00000
      4      -1.1585      1.00000
      5      -0.3581      1.00000
      6       0.2036      1.00000
      7       1.3040      1.00000
      8       2.8131      1.00269
      9       3.1995      0.79005
     10       4.1226     -0.00000
     11       4.8041     -0.00000
     12       5.6207     -0.00000
     13       5.8765     -0.00000
     14       6.7715     -0.00000
     15       7.9405     -0.00000
     16       8.4224     -0.00000

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

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

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

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

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1388      1.00000
      2      -3.2418      1.00000
      3      -1.8511      1.00000
      4      -0.0245      1.00000
      5       1.2595      1.00000
      6       1.2645      1.00000
      7       1.7262      1.00000
      8       2.1570      1.00000
      9       2.9020      1.01236
     10       3.4190      0.03132
     11       4.1952     -0.00000
     12       5.3070     -0.00000
     13       5.3900     -0.00000
     14       6.0551     -0.00000
     15       7.8862     -0.00000
     16       8.2088     -0.00000

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

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1388      1.00000
      2      -3.2418      1.00000
      3      -1.8511      1.00000
      4      -0.0245      1.00000
      5       1.2595      1.00000
      6       1.2645      1.00000
      7       1.7262      1.00000
      8       2.1570      1.00000
      9       2.9020      1.01236
     10       3.4190      0.03132
     11       4.1952     -0.00000
     12       5.3070     -0.00000
     13       5.3901     -0.00000
     14       6.0551     -0.00000
     15       7.8874     -0.00000
     16       8.0761     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6615      1.00000
      2      -1.6287      1.00000
      3      -0.7792      1.00000
      4      -0.7663      1.00000
      5       0.3455      1.00000
      6       0.7269      1.00000
      7       1.0527      1.00000
      8       1.7622      1.00000
      9       2.3413      1.00000
     10       2.6001      1.00001
     11       3.9192     -0.00002
     12       5.2138     -0.00000
     13       5.4172     -0.00000
     14       5.6324     -0.00000
     15       7.3202     -0.00000
     16       7.6938     -0.00000

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

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6615      1.00000
      2      -1.6287      1.00000
      3      -0.7792      1.00000
      4      -0.7663      1.00000
      5       0.3455      1.00000
      6       0.7268      1.00000
      7       1.0527      1.00000
      8       1.7622      1.00000
      9       2.3413      1.00000
     10       2.6001      1.00001
     11       3.9192     -0.00002
     12       5.2139     -0.00000
     13       5.4173     -0.00000
     14       5.6324     -0.00000
     15       7.3078     -0.00000
     16       7.6484     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.063  13.764  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.764  23.490  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.759   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.767  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.759
 pseudopotential strength for first ion, spin component:           2
  8.063  13.764   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.764  23.490   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.759  -0.000   0.000
 -0.006  -0.010  -0.000   5.469   0.000  -0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.759
 total augmentation occupancy for first ion, spin component:           1
116.240 -62.084   0.000  -0.057  -0.000  -0.000  -0.026   0.000
-62.084  33.159  -0.000   0.021   0.000   0.000   0.015  -0.000
  0.000  -0.000   2.118  -0.000  -0.000  -0.328   0.000   0.000
 -0.057   0.021  -0.000   1.658   0.000   0.000  -0.255   0.000
 -0.000   0.000  -0.000   0.000   2.118   0.000  -0.000  -0.328
 -0.000   0.000  -0.328   0.000   0.000   0.051  -0.000  -0.000
 -0.026   0.015   0.000  -0.255  -0.000  -0.000   0.039  -0.000
  0.000  -0.000   0.000   0.000  -0.328  -0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.002  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.001   0.001   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0012: real time      0.0012
    FORHF :  cpu time    200.3143: real time    201.0304
    FORNL :  cpu time      0.2603: real time      0.2620
    FORCOR:  cpu time      1.2577: real time      1.2607
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.233E-04 0.134E-04 0.183E+03   0.505E-13 0.258E-13 -.182E+03   -.260E-04 -.155E-04 -.125E+01
   0.804E-05 -.648E-05 0.912E+02   -.416E-14 0.433E-14 -.914E+02   -.620E-05 0.137E-04 0.347E+00
   0.127E-04 0.119E-04 0.496E-01   -.139E-12 -.855E-13 -.293E-01   -.157E-04 -.142E-04 -.479E-01
   0.158E-04 -.641E-05 -.917E+02   0.140E-12 0.836E-13 0.918E+02   -.202E-04 0.212E-04 -.226E+00
   -.315E-05 0.274E-04 -.182E+03   -.435E-13 -.248E-13 0.181E+03   0.184E-05 -.319E-04 0.117E+01
 -----------------------------------------------------------------------------------------------
   0.592E-04 0.407E-04 0.122E-02   0.439E-14 0.346E-14 0.000E+00   -.663E-04 -.266E-04 -.507E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000001     -0.000005     -0.100613
      0.00000      0.00000      2.33311         0.000004      0.000004      0.188569
      1.42873      0.82488      4.66621        -0.000001     -0.000005     -0.025588
      2.85746      1.64976      6.99028        -0.000001      0.000012     -0.129587
      0.00000      0.00000      9.33728         0.000000     -0.000007      0.067219
 -----------------------------------------------------------------------------------
    total drift:                               -0.000009      0.000014     -0.003779


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88476932 eV

  energy  without entropy=      -13.88204107  energy(sigma->0) =      -13.88385990
 
 d Force = 0.1840424E-02[ 0.150E-02, 0.218E-02]  d Energy = 0.1897988E-02-0.576E-04
 d Force = 0.5344117E-01[ 0.507E-01, 0.562E-01]  d Ewald  = 0.5344205E-01-0.875E-06


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


    POTLOK:  cpu time      1.2554: real time      1.2584


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


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

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.1839
 eigenvalue spectrum of G is  3.1839


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


    WAVPRE:  cpu time      0.0040: real time      0.0618
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0506: real time      0.0508
    POTLOK:  cpu time      1.2558: real time      1.2587
    EDDIAG:  cpu time    259.2816: real time    260.2752
    CHARGE:  cpu time      0.1428: real time      0.1434
 writing wavefunctions
     LOOP+:  cpu time   3593.5708: real time   3607.3308


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


    POTLOK:  cpu time      0.4581: real time      0.4595
    SETDIJ:  cpu time      0.7972: real time      0.7989
    TRIAL :  cpu time    260.4805: real time    261.4415
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1438: real time      0.1444
    --------------------------------------------
      LOOP:  cpu time    261.8865: real time    262.9070

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9847218E-02  (-0.8402846E-02)
 number of electron      15.0000000 magnetization      -0.0000263
 augmentation part       -0.0012510 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.53011106
  -Hartree energ DENC   =      -706.29935056
  -exchange      EXHF   =        33.32827062
  -V(xc)+E(xc)   XCENC  =       -83.53307576
  PAW double counting   =    101478.28055302  -101377.32685141
  entropy T*S    EENTRO =        -0.00137342
  eigenvalues    EBANDS =       -33.43478325
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.87491616 eV

  energy without entropy =      -13.87354274  energy(sigma->0) =      -13.87445835
  exchange ACFDT corr.  =        -0.00352040  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4570: real time      0.4583
    SETDIJ:  cpu time      0.7973: real time      0.7990
    TRIAL :  cpu time    259.5438: real time    260.5095
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1441: real time      0.1448
    --------------------------------------------
      LOOP:  cpu time    260.9449: real time    261.9143

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4579775E-02  (-0.6545450E-02)
 number of electron      15.0000000 magnetization      -0.0000261
 augmentation part       -0.0012340 magnetization      -0.0000010

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.53011106
  -Hartree energ DENC   =      -705.23074266
  -exchange      EXHF   =        33.32295111
  -V(xc)+E(xc)   XCENC  =       -83.53505453
  PAW double counting   =    101458.55013779  -101357.59623537
  entropy T*S    EENTRO =        -0.00139078
  eigenvalues    EBANDS =       -34.50067416
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.87949593 eV

  energy without entropy =      -13.87810515  energy(sigma->0) =      -13.87903234
  exchange ACFDT corr.  =        -0.00360520  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4568: real time      0.4582
    SETDIJ:  cpu time      0.7954: real time      0.7969
    TRIAL :  cpu time    258.0013: real time    258.9719
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1436: real time      0.1443
    --------------------------------------------
      LOOP:  cpu time    259.3998: real time    260.3740

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3923655E-02  (-0.2189372E-02)
 number of electron      15.0000000 magnetization      -0.0000258
 augmentation part       -0.0012297 magnetization      -0.0000016

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.53011106
  -Hartree energ DENC   =      -704.70541882
  -exchange      EXHF   =        33.31943340
  -V(xc)+E(xc)   XCENC  =       -83.53646021
  PAW double counting   =    101446.38313747  -101345.42920222
  entropy T*S    EENTRO =        -0.00127428
  eigenvalues    EBANDS =       -35.02501372
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88341959 eV

  energy without entropy =      -13.88214531  energy(sigma->0) =      -13.88299483
  exchange ACFDT corr.  =        -0.00362592  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4573: real time      0.4586
    SETDIJ:  cpu time      0.7953: real time      0.7968
    TRIAL :  cpu time    258.6326: real time    259.5956
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1433: real time      0.1440
    --------------------------------------------
      LOOP:  cpu time    260.0312: real time    260.9977

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1493322E-02  (-0.1207420E-02)
 number of electron      15.0000000 magnetization      -0.0000253
 augmentation part       -0.0012314 magnetization      -0.0000017

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.53011106
  -Hartree energ DENC   =      -704.86416524
  -exchange      EXHF   =        33.31930831
  -V(xc)+E(xc)   XCENC  =       -83.53667844
  PAW double counting   =    101445.64007238  -101344.68622544
  entropy T*S    EENTRO =        -0.00118403
  eigenvalues    EBANDS =       -34.86744550
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88491291 eV

  energy without entropy =      -13.88372888  energy(sigma->0) =      -13.88451823
  exchange ACFDT corr.  =        -0.00357254  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4573: real time      0.4586
    SETDIJ:  cpu time      0.7968: real time      0.7982
    TRIAL :  cpu time    259.9481: real time    260.9284
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1468: real time      0.1474
    --------------------------------------------
      LOOP:  cpu time    261.3517: real time    262.3354

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6120276E-03  (-0.8952963E-03)
 number of electron      15.0000000 magnetization      -0.0000246
 augmentation part       -0.0012310 magnetization      -0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.53011106
  -Hartree energ DENC   =      -705.07799698
  -exchange      EXHF   =        33.32054021
  -V(xc)+E(xc)   XCENC  =       -83.53636752
  PAW double counting   =    101454.29725662  -101353.34355317
  entropy T*S    EENTRO =        -0.00115738
  eigenvalues    EBANDS =       -34.65571537
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88552494 eV

  energy without entropy =      -13.88436755  energy(sigma->0) =      -13.88513914
  exchange ACFDT corr.  =        -0.00352146  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4571: real time      0.4585
    SETDIJ:  cpu time      0.7955: real time      0.7971
    TRIAL :  cpu time    260.0625: real time    261.0523
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1431: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time    261.4608: real time    262.4542

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5511630E-03  (-0.3460670E-03)
 number of electron      15.0000000 magnetization      -0.0000236
 augmentation part       -0.0012262 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.53011106
  -Hartree energ DENC   =      -705.08615626
  -exchange      EXHF   =        33.32161072
  -V(xc)+E(xc)   XCENC  =       -83.53605310
  PAW double counting   =    101471.39087644  -101370.43728230
  entropy T*S    EENTRO =        -0.00115613
  eigenvalues    EBANDS =       -34.64940952
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88607610 eV

  energy without entropy =      -13.88491997  energy(sigma->0) =      -13.88569072
  exchange ACFDT corr.  =        -0.00349323  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4571: real time      0.4584
    SETDIJ:  cpu time      0.7950: real time      0.7966
    TRIAL :  cpu time    260.1709: real time    261.1408
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1424: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time    261.5681: real time    262.5415

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2476083E-03  (-0.2061392E-03)
 number of electron      15.0000000 magnetization      -0.0000225
 augmentation part       -0.0012180 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.53011106
  -Hartree energ DENC   =      -705.04259988
  -exchange      EXHF   =        33.32233242
  -V(xc)+E(xc)   XCENC  =       -83.53580647
  PAW double counting   =    101493.53137432  -101392.57788248
  entropy T*S    EENTRO =        -0.00113141
  eigenvalues    EBANDS =       -34.69408078
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88632371 eV

  energy without entropy =      -13.88519230  energy(sigma->0) =      -13.88594657
  exchange ACFDT corr.  =        -0.00347859  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4578: real time      0.4591
    SETDIJ:  cpu time      0.7964: real time      0.7979
    TRIAL :  cpu time    259.2445: real time    260.2186
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1433: real time      0.1440
    --------------------------------------------
      LOOP:  cpu time    260.6447: real time    261.6222

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1203221E-03  (-0.1463436E-03)
 number of electron      15.0000000 magnetization      -0.0000213
 augmentation part       -0.0012073 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.53011106
  -Hartree energ DENC   =      -705.09510423
  -exchange      EXHF   =        33.32293858
  -V(xc)+E(xc)   XCENC  =       -83.53558011
  PAW double counting   =    101517.59419285  -101416.64074319
  entropy T*S    EENTRO =        -0.00109239
  eigenvalues    EBANDS =       -34.64251183
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88644403 eV

  energy without entropy =      -13.88535164  energy(sigma->0) =      -13.88607990
  exchange ACFDT corr.  =        -0.00345877  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      0.7961: real time      0.7977
    TRIAL :  cpu time    258.4802: real time    259.4514
    CORREC:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      0.1431: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time    259.8794: real time    260.8541

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9358203E-04  (-0.6251738E-04)
 number of electron      15.0000000 magnetization      -0.0000200
 augmentation part       -0.0011951 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.53011106
  -Hartree energ DENC   =      -705.17641306
  -exchange      EXHF   =        33.32325402
  -V(xc)+E(xc)   XCENC  =       -83.53545908
  PAW double counting   =    101541.64344577  -101440.68993182
  entropy T*S    EENTRO =        -0.00107353
  eigenvalues    EBANDS =       -34.56183636
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88653761 eV

  energy without entropy =      -13.88546409  energy(sigma->0) =      -13.88617977
  exchange ACFDT corr.  =        -0.00343653  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4569: real time      0.4582
    SETDIJ:  cpu time      0.7950: real time      0.7965
    TRIAL :  cpu time    259.8064: real time    260.7882
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1430: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time    261.2040: real time    262.1893

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4933731E-04  (-0.4196235E-04)
 number of electron      15.0000000 magnetization      -0.0000187
 augmentation part       -0.0011832 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.53011106
  -Hartree energ DENC   =      -705.17792233
  -exchange      EXHF   =        33.32310931
  -V(xc)+E(xc)   XCENC  =       -83.53550031
  PAW double counting   =    101563.99975246  -101463.04619038
  entropy T*S    EENTRO =        -0.00106964
  eigenvalues    EBANDS =       -34.56025748
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88658695 eV

  energy without entropy =      -13.88551731  energy(sigma->0) =      -13.88623040
  exchange ACFDT corr.  =        -0.00342528  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4572: real time      0.4585
    SETDIJ:  cpu time      0.7949: real time      0.7965
    TRIAL :  cpu time    259.8420: real time    260.8234
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1427: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time    261.2394: real time    262.2243

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2723170E-04  (-0.2414424E-04)
 number of electron      15.0000000 magnetization      -0.0000174
 augmentation part       -0.0011733 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.53011106
  -Hartree energ DENC   =      -705.12561699
  -exchange      EXHF   =        33.32278748
  -V(xc)+E(xc)   XCENC  =       -83.53560816
  PAW double counting   =    101584.28038818  -101483.32679158
  entropy T*S    EENTRO =        -0.00106079
  eigenvalues    EBANDS =       -34.61219877
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88661418 eV

  energy without entropy =      -13.88555339  energy(sigma->0) =      -13.88626059
  exchange ACFDT corr.  =        -0.00342108  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4571: real time      0.4585
    SETDIJ:  cpu time      0.7971: real time      0.7987
    TRIAL :  cpu time    259.7231: real time    260.7027
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1433: real time      0.1439
    --------------------------------------------
      LOOP:  cpu time    261.1233: real time    262.1065

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1570672E-04  (-0.9851575E-05)
 number of electron      15.0000000 magnetization      -0.0000162
 augmentation part       -0.0011660 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.53011106
  -Hartree energ DENC   =      -705.09811667
  -exchange      EXHF   =        33.32263444
  -V(xc)+E(xc)   XCENC  =       -83.53566576
  PAW double counting   =    101602.35108976  -101501.39752156
  entropy T*S    EENTRO =        -0.00104584
  eigenvalues    EBANDS =       -34.63948462
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88662989 eV

  energy without entropy =      -13.88558405  energy(sigma->0) =      -13.88628128
  exchange ACFDT corr.  =        -0.00341473  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4573: real time      0.4586
    SETDIJ:  cpu time      0.7941: real time      0.7957
    TRIAL :  cpu time    260.0365: real time    261.0062
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    259.2156: real time    260.1781
    CHARGE:  cpu time      0.1423: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time    520.6486: real time    522.5842

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7592731E-05  (-0.5515914E-05)
 number of electron      15.0000000 magnetization      -0.0000151
 augmentation part       -0.0011606 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.53011106
  -Hartree energ DENC   =      -705.10904772
  -exchange      EXHF   =        33.32277366
  -V(xc)+E(xc)   XCENC  =       -83.53565975
  PAW double counting   =    101617.63699032  -101516.68341674
  entropy T*S    EENTRO =        -0.00103188
  eigenvalues    EBANDS =       -34.62863024
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88663748 eV

  energy without entropy =      -13.88560560  energy(sigma->0) =      -13.88629352
  exchange ACFDT corr.  =        -0.00340592  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0275


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7910       2 -69.7036       3 -69.7671       4 -69.7106       5 -69.8270
 
 
 
 E-fermi :   3.2697     XC(G=0):  -5.1130     alpha+bet : -8.9779

 Fermi energy:         3.2696831845

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8633      1.00000
      2      -9.9379      1.00000
      3      -8.5684      1.00000
      4      -6.6933      1.00000
      5      -4.2565      1.00000
      6      -1.5056      1.00000
      7       1.7429      1.00000
      8       4.6698     -0.00000
      9       5.3579     -0.00000
     10       7.9102     -0.00000
     11       8.0021     -0.00000
     12      11.8875      0.00000
     13      12.2023      0.00000
     14      16.0912      0.00000
     15      16.3031      0.00000
     16      16.6735      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6156      1.00000
      2      -9.6896      1.00000
      3      -8.3188      1.00000
      4      -6.4419      1.00000
      5      -3.9998      1.00000
      6      -1.2547      1.00000
      7       1.9973      1.00000
      8       4.8878     -0.00000
      9       5.5656     -0.00000
     10       8.1097     -0.00000
     11       8.1978     -0.00000
     12      12.0264      0.00000
     13      12.3046      0.00000
     14      12.8428      0.00000
     15      13.6068      0.00000
     16      14.2114      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6156      1.00000
      2      -9.6896      1.00000
      3      -8.3188      1.00000
      4      -6.4419      1.00000
      5      -3.9998      1.00000
      6      -1.2547      1.00000
      7       1.9973      1.00000
      8       4.8878     -0.00000
      9       5.5656     -0.00000
     10       8.1097     -0.00000
     11       8.1978     -0.00000
     12      12.0263      0.00000
     13      12.3045      0.00000
     14      12.8428      0.00000
     15      13.6130      0.00000
     16      14.3350      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6156      1.00000
      2      -9.6896      1.00000
      3      -8.3188      1.00000
      4      -6.4419      1.00000
      5      -3.9998      1.00000
      6      -1.2547      1.00000
      7       1.9973      1.00000
      8       4.8878     -0.00000
      9       5.5656     -0.00000
     10       8.1097     -0.00000
     11       8.1978     -0.00000
     12      12.0263      0.00000
     13      12.3044      0.00000
     14      12.8429      0.00000
     15      13.6087      0.00000
     16      14.5122      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8722      1.00000
      2      -8.9444      1.00000
      3      -7.5697      1.00000
      4      -5.6880      1.00000
      5      -3.2324      1.00000
      6      -0.5054      1.00000
      7       2.7337      1.00049
      8       5.5125     -0.00000
      9       6.1796     -0.00000
     10       8.3977     -0.00000
     11       8.7452      0.00000
     12       9.2858      0.00000
     13       9.7374      0.00000
     14      10.8114      0.00000
     15      12.3633      0.00000
     16      12.6611      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8722      1.00000
      2      -8.9444      1.00000
      3      -7.5697      1.00000
      4      -5.6880      1.00000
      5      -3.2324      1.00000
      6      -0.5054      1.00000
      7       2.7337      1.00049
      8       5.5125     -0.00000
      9       6.1796     -0.00000
     10       8.3977     -0.00000
     11       8.7452      0.00000
     12       9.2858      0.00000
     13       9.7374      0.00000
     14      10.8114      0.00000
     15      12.6111      0.00000
     16      12.8606      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8722      1.00000
      2      -8.9444      1.00000
      3      -7.5697      1.00000
      4      -5.6880      1.00000
      5      -3.2324      1.00000
      6      -0.5054      1.00000
      7       2.7337      1.00049
      8       5.5125     -0.00000
      9       6.1796     -0.00000
     10       8.3977     -0.00000
     11       8.7452      0.00000
     12       9.2858      0.00000
     13       9.7372      0.00000
     14      10.8114      0.00000
     15      12.3278      0.00000
     16      12.6357      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6323      1.00000
      2      -7.7012      1.00000
      3      -6.3201      1.00000
      4      -4.4331      1.00000
      5      -1.9661      1.00000
      6       0.7176      1.00000
      7       3.7471     -0.00190
      8       5.0370     -0.00000
      9       5.9679     -0.00000
     10       6.7171     -0.00000
     11       7.1837     -0.00000
     12       7.3327     -0.00000
     13       8.8212      0.00000
     14       9.7213      0.00000
     15       9.9647      0.00000
     16      11.4056      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6323      1.00000
      2      -7.7012      1.00000
      3      -6.3201      1.00000
      4      -4.4331      1.00000
      5      -1.9661      1.00000
      6       0.7176      1.00000
      7       3.7471     -0.00190
      8       5.0370     -0.00000
      9       5.9679     -0.00000
     10       6.7171     -0.00000
     11       7.1837     -0.00000
     12       7.3327     -0.00000
     13       8.8212      0.00000
     14       9.7193      0.00000
     15       9.9633      0.00000
     16      10.8688      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6323      1.00000
      2      -7.7012      1.00000
      3      -6.3201      1.00000
      4      -4.4331      1.00000
      5      -1.9661      1.00000
      6       0.7176      1.00000
      7       3.7471     -0.00190
      8       5.0370     -0.00000
      9       5.9679     -0.00000
     10       6.7171     -0.00000
     11       7.1837     -0.00000
     12       7.3327     -0.00000
     13       8.8212      0.00000
     14       9.7194      0.00000
     15       9.9633      0.00000
     16      10.8703      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8930      1.00000
      2      -5.9567      1.00000
      3      -4.5689      1.00000
      4      -2.6871      1.00000
      5      -0.2829      1.00000
      6       1.2198      1.00000
      7       2.1048      1.00000
      8       2.8669      1.00770
      9       3.7797     -0.00091
     10       5.4818     -0.00000
     11       5.7047     -0.00000
     12       7.7207     -0.00000
     13       8.1981     -0.00000
     14       8.6837     -0.00000
     15       9.9841      0.00000
     16      11.1576      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8930      1.00000
      2      -5.9567      1.00000
      3      -4.5689      1.00000
      4      -2.6871      1.00000
      5      -0.2829      1.00000
      6       1.2198      1.00000
      7       2.1048      1.00000
      8       2.8669      1.00770
      9       3.7797     -0.00091
     10       5.4818     -0.00000
     11       5.7047     -0.00000
     12       7.7207     -0.00000
     13       8.1984     -0.00000
     14       8.6837     -0.00000
     15      10.1408      0.00000
     16      11.0206      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8930      1.00000
      2      -5.9567      1.00000
      3      -4.5689      1.00000
      4      -2.6871      1.00000
      5      -0.2829      1.00000
      6       1.2198      1.00000
      7       2.1048      1.00000
      8       2.8669      1.00770
      9       3.7797     -0.00091
     10       5.4818     -0.00000
     11       5.7047     -0.00000
     12       7.7207     -0.00000
     13       8.1979     -0.00000
     14       8.6837     -0.00000
     15       9.9678      0.00000
     16      10.9387      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6503      1.00000
      2      -3.7111      1.00000
      3      -2.3370      1.00000
      4      -1.9169      1.00000
      5      -1.0675      1.00000
      6      -0.5168      1.00000
      7       0.5881      1.00000
      8       2.1862      1.00000
      9       2.5977      1.00001
     10       4.6585     -0.00000
     11       4.8758     -0.00000
     12       7.1637     -0.00000
     13       7.6277     -0.00000
     14       9.7860      0.00000
     15      10.0052      0.00000
     16      10.5060      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6503      1.00000
      2      -3.7111      1.00000
      3      -2.3370      1.00000
      4      -1.9169      1.00000
      5      -1.0675      1.00000
      6      -0.5168      1.00000
      7       0.5881      1.00000
      8       2.1862      1.00000
      9       2.5978      1.00001
     10       4.6585     -0.00000
     11       4.8758     -0.00000
     12       7.1637     -0.00000
     13       7.6277     -0.00000
     14       9.7790      0.00000
     15      10.0049      0.00000
     16      10.5096      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6503      1.00000
      2      -3.7111      1.00000
      3      -2.3370      1.00000
      4      -1.9168      1.00000
      5      -1.0675      1.00000
      6      -0.5168      1.00000
      7       0.5881      1.00000
      8       2.1862      1.00000
      9       2.5977      1.00001
     10       4.6585     -0.00000
     11       4.8758     -0.00000
     12       7.1636     -0.00000
     13       7.6277     -0.00000
     14       9.7802      0.00000
     15       9.9938      0.00000
     16      10.5091      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1200      1.00000
      2      -9.1929      1.00000
      3      -7.8195      1.00000
      4      -5.9393      1.00000
      5      -3.4877      1.00000
      6      -0.7544      1.00000
      7       2.4936      1.00000
      8       5.3129     -0.00000
      9       5.9776     -0.00000
     10       8.4897     -0.00000
     11       8.5524     -0.00000
     12      11.0140      0.00000
     13      11.0417      0.00000
     14      11.5618      0.00000
     15      11.6912      0.00000
     16      12.6417      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1200      1.00000
      2      -9.1929      1.00000
      3      -7.8195      1.00000
      4      -5.9393      1.00000
      5      -3.4877      1.00000
      6      -0.7544      1.00000
      7       2.4936      1.00000
      8       5.3129     -0.00000
      9       5.9776     -0.00000
     10       8.4897     -0.00000
     11       8.5524     -0.00000
     12      11.0081      0.00000
     13      11.0448      0.00000
     14      11.5504      0.00000
     15      11.7662      0.00000
     16      12.6031      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1200      1.00000
      2      -9.1929      1.00000
      3      -7.8195      1.00000
      4      -5.9393      1.00000
      5      -3.4877      1.00000
      6      -0.7544      1.00000
      7       2.4936      1.00000
      8       5.3129     -0.00000
      9       5.9776     -0.00000
     10       8.4897     -0.00000
     11       8.5524     -0.00000
     12      11.0086      0.00000
     13      11.0450      0.00000
     14      11.5542      0.00000
     15      11.7343      0.00000
     16      12.6176      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1284      1.00000
      2      -8.1987      1.00000
      3      -6.8202      1.00000
      4      -4.9349      1.00000
      5      -2.4703      1.00000
      6       0.2358      1.00000
      7       3.4220      0.02120
      8       6.0044     -0.00000
      9       6.7280     -0.00000
     10       7.3087     -0.00000
     11       7.9180     -0.00000
     12       8.9743      0.00000
     13       9.1694      0.00000
     14       9.5898      0.00000
     15       9.8232      0.00000
     16      10.2698      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1284      1.00000
      2      -8.1987      1.00000
      3      -6.8202      1.00000
      4      -4.9349      1.00000
      5      -2.4703      1.00000
      6       0.2358      1.00000
      7       3.4220      0.02120
      8       6.0044     -0.00000
      9       6.7280     -0.00000
     10       7.3087     -0.00000
     11       7.9180     -0.00000
     12       8.9743      0.00000
     13       9.1693      0.00000
     14       9.5926      0.00000
     15       9.8191      0.00000
     16      10.2699      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1284      1.00000
      2      -8.1987      1.00000
      3      -6.8202      1.00000
      4      -4.9349      1.00000
      5      -2.4703      1.00000
      6       0.2358      1.00000
      7       3.4220      0.02119
      8       6.0044     -0.00000
      9       6.7280     -0.00000
     10       7.3087     -0.00000
     11       7.9180     -0.00000
     12       8.9742      0.00000
     13       9.1692      0.00000
     14       9.5902      0.00000
     15       9.8240      0.00000
     16      10.2869      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1284      1.00000
      2      -8.1987      1.00000
      3      -6.8202      1.00000
      4      -4.9349      1.00000
      5      -2.4703      1.00000
      6       0.2358      1.00000
      7       3.4220      0.02120
      8       6.0044     -0.00000
      9       6.7280     -0.00000
     10       7.3087     -0.00000
     11       7.9180     -0.00000
     12       8.9741      0.00000
     13       9.1691      0.00000
     14       9.5908      0.00000
     15       9.8202      0.00000
     16      10.2661      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1284      1.00000
      2      -8.1987      1.00000
      3      -6.8202      1.00000
      4      -4.9349      1.00000
      5      -2.4703      1.00000
      6       0.2358      1.00000
      7       3.4220      0.02119
      8       6.0044     -0.00000
      9       6.7280     -0.00000
     10       7.3087     -0.00000
     11       7.9180     -0.00000
     12       8.9751      0.00000
     13       9.1697      0.00000
     14       9.5917      0.00000
     15       9.8193      0.00000
     16      10.3005      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1284      1.00000
      2      -8.1987      1.00000
      3      -6.8202      1.00000
      4      -4.9349      1.00000
      5      -2.4703      1.00000
      6       0.2358      1.00000
      7       3.4220      0.02120
      8       6.0044     -0.00000
      9       6.7280     -0.00000
     10       7.3087     -0.00000
     11       7.9180     -0.00000
     12       8.9743      0.00000
     13       9.1691      0.00000
     14       9.5900      0.00000
     15       9.8208      0.00000
     16      10.2683      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6388      1.00000
      2      -6.7050      1.00000
      3      -5.3195      1.00000
      4      -3.4326      1.00000
      5      -0.9745      1.00000
      6       1.6257      1.00000
      7       3.2078      0.74529
      8       4.2245     -0.00000
      9       5.1221     -0.00000
     10       5.6125     -0.00000
     11       7.1785     -0.00000
     12       7.5067     -0.00000
     13       8.0438     -0.00000
     14       8.5185     -0.00000
     15       9.0332      0.00000
     16       9.6453      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6388      1.00000
      2      -6.7050      1.00000
      3      -5.3195      1.00000
      4      -3.4326      1.00000
      5      -0.9745      1.00000
      6       1.6257      1.00000
      7       3.2078      0.74530
      8       4.2245     -0.00000
      9       5.1221     -0.00000
     10       5.6125     -0.00000
     11       7.1785     -0.00000
     12       7.5067     -0.00000
     13       8.0430     -0.00000
     14       8.5157     -0.00000
     15       9.0335      0.00000
     16       9.6367      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6388      1.00000
      2      -6.7050      1.00000
      3      -5.3195      1.00000
      4      -3.4326      1.00000
      5      -0.9745      1.00000
      6       1.6257      1.00000
      7       3.2078      0.74526
      8       4.2245     -0.00000
      9       5.1221     -0.00000
     10       5.6125     -0.00000
     11       7.1785     -0.00000
     12       7.5067     -0.00000
     13       8.0428     -0.00000
     14       8.5171     -0.00000
     15       9.0374      0.00000
     16       9.6386      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6388      1.00000
      2      -6.7050      1.00000
      3      -5.3195      1.00000
      4      -3.4326      1.00000
      5      -0.9745      1.00000
      6       1.6257      1.00000
      7       3.2078      0.74529
      8       4.2245     -0.00000
      9       5.1221     -0.00000
     10       5.6125     -0.00000
     11       7.1785     -0.00000
     12       7.5067     -0.00000
     13       8.0431     -0.00000
     14       8.5163     -0.00000
     15       9.0361      0.00000
     16       9.6384      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6388      1.00000
      2      -6.7050      1.00000
      3      -5.3195      1.00000
      4      -3.4326      1.00000
      5      -0.9745      1.00000
      6       1.6257      1.00000
      7       3.2078      0.74525
      8       4.2245     -0.00000
      9       5.1221     -0.00000
     10       5.6125     -0.00000
     11       7.1785     -0.00000
     12       7.5067     -0.00000
     13       8.0429     -0.00000
     14       8.5162     -0.00000
     15       9.0328      0.00000
     16       9.7246      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6388      1.00000
      2      -6.7050      1.00000
      3      -5.3195      1.00000
      4      -3.4326      1.00000
      5      -0.9745      1.00000
      6       1.6257      1.00000
      7       3.2078      0.74532
      8       4.2245     -0.00000
      9       5.1221     -0.00000
     10       5.6125     -0.00000
     11       7.1785     -0.00000
     12       7.5067     -0.00000
     13       8.0427     -0.00000
     14       8.5152     -0.00000
     15       9.0358      0.00000
     16       9.9231      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6470      1.00000
      2      -4.7086      1.00000
      3      -3.3210      1.00000
      4      -1.4711      1.00000
      5      -0.2236      1.00000
      6       0.4698      1.00000
      7       1.3335      1.00000
      8       2.4183      1.00000
      9       3.7921     -0.00068
     10       4.1138     -0.00000
     11       6.2509     -0.00000
     12       6.7056     -0.00000
     13       7.7275     -0.00000
     14       8.5117     -0.00000
     15       9.0550      0.00000
     16       9.7042      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6470      1.00000
      2      -4.7086      1.00000
      3      -3.3210      1.00000
      4      -1.4711      1.00000
      5      -0.2236      1.00000
      6       0.4698      1.00000
      7       1.3335      1.00000
      8       2.4183      1.00000
      9       3.7921     -0.00068
     10       4.1138     -0.00000
     11       6.2509     -0.00000
     12       6.7056     -0.00000
     13       7.7272     -0.00000
     14       8.4715     -0.00000
     15       9.2429      0.00000
     16       9.7282      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6470      1.00000
      2      -4.7086      1.00000
      3      -3.3210      1.00000
      4      -1.4711      1.00000
      5      -0.2236      1.00000
      6       0.4698      1.00000
      7       1.3335      1.00000
      8       2.4183      1.00000
      9       3.7921     -0.00069
     10       4.1138     -0.00000
     11       6.2509     -0.00000
     12       6.7056     -0.00000
     13       7.7383     -0.00000
     14       8.4588     -0.00000
     15       8.9325      0.00000
     16       9.5112      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6470      1.00000
      2      -4.7086      1.00000
      3      -3.3210      1.00000
      4      -1.4711      1.00000
      5      -0.2236      1.00000
      6       0.4698      1.00000
      7       1.3335      1.00000
      8       2.4183      1.00000
      9       3.7921     -0.00068
     10       4.1138     -0.00000
     11       6.2509     -0.00000
     12       6.7056     -0.00000
     13       7.7311     -0.00000
     14       8.5105     -0.00000
     15       8.9308      0.00000
     16       9.6440      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6470      1.00000
      2      -4.7086      1.00000
      3      -3.3210      1.00000
      4      -1.4711      1.00000
      5      -0.2236      1.00000
      6       0.4698      1.00000
      7       1.3335      1.00000
      8       2.4183      1.00000
      9       3.7921     -0.00069
     10       4.1138     -0.00000
     11       6.2509     -0.00000
     12       6.7056     -0.00000
     13       7.7270     -0.00000
     14       8.6032     -0.00000
     15       9.3023      0.00000
     16       9.6499      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6470      1.00000
      2      -4.7086      1.00000
      3      -3.3210      1.00000
      4      -1.4711      1.00000
      5      -0.2236      1.00000
      6       0.4698      1.00000
      7       1.3335      1.00000
      8       2.4183      1.00000
      9       3.7921     -0.00068
     10       4.1138     -0.00000
     11       6.2509     -0.00000
     12       6.7056     -0.00000
     13       7.7299     -0.00000
     14       8.4594     -0.00000
     15       8.9428      0.00000
     16       9.4576      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1685      1.00000
      2      -3.1393      1.00000
      3      -2.2308      1.00000
      4      -2.2169      1.00000
      5      -1.0802      1.00000
      6      -0.6835      1.00000
      7       0.8439      1.00000
      8       1.6024      1.00000
      9       3.5848     -0.02409
     10       3.7315     -0.00259
     11       5.8348     -0.00000
     12       6.2181     -0.00000
     13       7.3992     -0.00000
     14       8.1777     -0.00000
     15       9.0122      0.00000
     16       9.3934      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1685      1.00000
      2      -3.1393      1.00000
      3      -2.2308      1.00000
      4      -2.2169      1.00000
      5      -1.0802      1.00000
      6      -0.6835      1.00000
      7       0.8439      1.00000
      8       1.6024      1.00000
      9       3.5848     -0.02409
     10       3.7315     -0.00259
     11       5.8348     -0.00000
     12       6.2181     -0.00000
     13       7.3992     -0.00000
     14       8.1774     -0.00000
     15       8.9990      0.00000
     16       9.2884      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1685      1.00000
      2      -3.1393      1.00000
      3      -2.2308      1.00000
      4      -2.2169      1.00000
      5      -1.0802      1.00000
      6      -0.6835      1.00000
      7       0.8439      1.00000
      8       1.6024      1.00000
      9       3.5848     -0.02409
     10       3.7315     -0.00259
     11       5.8348     -0.00000
     12       6.2181     -0.00000
     13       7.3992     -0.00000
     14       8.1773     -0.00000
     15       8.9998      0.00000
     16       9.3019      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8871      1.00000
      2      -6.9543      1.00000
      3      -5.5697      1.00000
      4      -3.6826      1.00000
      5      -1.2178      1.00000
      6       1.4355      1.00000
      7       4.3252     -0.00000
      8       5.4879     -0.00000
      9       5.8753     -0.00000
     10       6.4969     -0.00000
     11       6.7924     -0.00000
     12       7.3092     -0.00000
     13       7.7826     -0.00000
     14       7.8914     -0.00000
     15       8.0260     -0.00000
     16       9.5032      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8871      1.00000
      2      -6.9543      1.00000
      3      -5.5697      1.00000
      4      -3.6826      1.00000
      5      -1.2178      1.00000
      6       1.4355      1.00000
      7       4.3252     -0.00000
      8       5.4879     -0.00000
      9       5.8753     -0.00000
     10       6.4969     -0.00000
     11       6.7924     -0.00000
     12       7.3092     -0.00000
     13       7.7830     -0.00000
     14       7.8911     -0.00000
     15       8.0260     -0.00000
     16       9.7164      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8871      1.00000
      2      -6.9543      1.00000
      3      -5.5697      1.00000
      4      -3.6826      1.00000
      5      -1.2178      1.00000
      6       1.4355      1.00000
      7       4.3252     -0.00000
      8       5.4879     -0.00000
      9       5.8753     -0.00000
     10       6.4969     -0.00000
     11       6.7924     -0.00000
     12       7.3093     -0.00000
     13       7.7834     -0.00000
     14       7.8918     -0.00000
     15       8.0262     -0.00000
     16       9.5307      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1446      1.00000
      2      -5.2081      1.00000
      3      -3.8187      1.00000
      4      -1.9458      1.00000
      5       0.4315      1.00000
      6       1.9460      1.00000
      7       2.7834      1.00159
      8       3.5229     -0.03518
      9       4.4428     -0.00000
     10       4.6342     -0.00000
     11       5.4989     -0.00000
     12       6.0794     -0.00000
     13       6.6383     -0.00000
     14       7.1788     -0.00000
     15       8.6769     -0.00000
     16       9.0598      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1446      1.00000
      2      -5.2081      1.00000
      3      -3.8187      1.00000
      4      -1.9458      1.00000
      5       0.4315      1.00000
      6       1.9460      1.00000
      7       2.7834      1.00159
      8       3.5229     -0.03518
      9       4.4428     -0.00000
     10       4.6342     -0.00000
     11       5.4989     -0.00000
     12       6.0794     -0.00000
     13       6.6385     -0.00000
     14       7.1693     -0.00000
     15       8.5651     -0.00000
     16       8.9157      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1446      1.00000
      2      -5.2081      1.00000
      3      -3.8187      1.00000
      4      -1.9458      1.00000
      5       0.4315      1.00000
      6       1.9460      1.00000
      7       2.7834      1.00159
      8       3.5229     -0.03518
      9       4.4428     -0.00000
     10       4.6342     -0.00000
     11       5.4989     -0.00000
     12       6.0794     -0.00000
     13       6.6384     -0.00000
     14       7.1694     -0.00000
     15       8.5036     -0.00000
     16       8.8292      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1446      1.00000
      2      -5.2081      1.00000
      3      -3.8187      1.00000
      4      -1.9458      1.00000
      5       0.4315      1.00000
      6       1.9460      1.00000
      7       2.7834      1.00159
      8       3.5229     -0.03518
      9       4.4428     -0.00000
     10       4.6342     -0.00000
     11       5.4989     -0.00000
     12       6.0794     -0.00000
     13       6.6380     -0.00000
     14       7.1730     -0.00000
     15       8.5604     -0.00000
     16       8.8975      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1446      1.00000
      2      -5.2081      1.00000
      3      -3.8187      1.00000
      4      -1.9458      1.00000
      5       0.4315      1.00000
      6       1.9460      1.00000
      7       2.7834      1.00159
      8       3.5229     -0.03518
      9       4.4428     -0.00000
     10       4.6342     -0.00000
     11       5.4989     -0.00000
     12       6.0794     -0.00000
     13       6.6383     -0.00000
     14       7.1707     -0.00000
     15       8.4867     -0.00000
     16       9.0688      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1446      1.00000
      2      -5.2081      1.00000
      3      -3.8187      1.00000
      4      -1.9458      1.00000
      5       0.4315      1.00000
      6       1.9460      1.00000
      7       2.7834      1.00159
      8       3.5229     -0.03518
      9       4.4428     -0.00000
     10       4.6342     -0.00000
     11       5.4989     -0.00000
     12       6.0794     -0.00000
     13       6.6381     -0.00000
     14       7.1696     -0.00000
     15       8.7150      0.00000
     16       9.2022      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8978      1.00000
      2      -2.9635      1.00000
      3      -1.5948      1.00000
      4      -1.1656      1.00000
      5      -0.3349      1.00000
      6       0.2002      1.00000
      7       1.3145      1.00000
      8       2.8105      1.00276
      9       3.1888      0.81058
     10       4.1145     -0.00000
     11       4.8232     -0.00000
     12       5.6173     -0.00000
     13       5.8883     -0.00000
     14       6.7846     -0.00000
     15       7.9415     -0.00000
     16       8.3405     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8978      1.00000
      2      -2.9635      1.00000
      3      -1.5948      1.00000
      4      -1.1656      1.00000
      5      -0.3349      1.00000
      6       0.2002      1.00000
      7       1.3145      1.00000
      8       2.8104      1.00276
      9       3.1888      0.81055
     10       4.1145     -0.00000
     11       4.8232     -0.00000
     12       5.6173     -0.00000
     13       5.8883     -0.00000
     14       6.7844     -0.00000
     15       7.9544     -0.00000
     16       8.3695     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8978      1.00000
      2      -2.9635      1.00000
      3      -1.5948      1.00000
      4      -1.1656      1.00000
      5      -0.3349      1.00000
      6       0.2002      1.00000
      7       1.3145      1.00000
      8       2.8104      1.00276
      9       3.1888      0.81064
     10       4.1145     -0.00000
     11       4.8232     -0.00000
     12       5.6174     -0.00000
     13       5.8883     -0.00000
     14       6.7845     -0.00000
     15       7.9295     -0.00000
     16       8.4022     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8978      1.00000
      2      -2.9635      1.00000
      3      -1.5948      1.00000
      4      -1.1656      1.00000
      5      -0.3349      1.00000
      6       0.2002      1.00000
      7       1.3145      1.00000
      8       2.8105      1.00276
      9       3.1888      0.81059
     10       4.1145     -0.00000
     11       4.8232     -0.00000
     12       5.6173     -0.00000
     13       5.8884     -0.00000
     14       6.7844     -0.00000
     15       7.9457     -0.00000
     16       8.3589     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8978      1.00000
      2      -2.9635      1.00000
      3      -1.5948      1.00000
      4      -1.1656      1.00000
      5      -0.3349      1.00000
      6       0.2002      1.00000
      7       1.3145      1.00000
      8       2.8104      1.00276
      9       3.1888      0.81063
     10       4.1145     -0.00000
     11       4.8232     -0.00000
     12       5.6173     -0.00000
     13       5.8883     -0.00000
     14       6.7844     -0.00000
     15       8.1035     -0.00000
     16       8.2948     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8978      1.00000
      2      -2.9635      1.00000
      3      -1.5948      1.00000
      4      -1.1656      1.00000
      5      -0.3349      1.00000
      6       0.2002      1.00000
      7       1.3145      1.00000
      8       2.8104      1.00276
      9       3.1888      0.81055
     10       4.1145     -0.00000
     11       4.8232     -0.00000
     12       5.6174     -0.00000
     13       5.8883     -0.00000
     14       6.7846     -0.00000
     15       7.9388     -0.00000
     16       8.4242     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1459      1.00000
      2      -3.2115      1.00000
      3      -1.8310      1.00000
      4      -0.0400      1.00000
      5       1.2474      1.00000
      6       1.2579      1.00000
      7       1.7531      1.00000
      8       2.1793      1.00000
      9       2.9192      1.01642
     10       3.4404     -0.00309
     11       4.2050     -0.00000
     12       5.3048     -0.00000
     13       5.3739     -0.00000
     14       6.0378     -0.00000
     15       7.8693     -0.00000
     16       8.1949     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1459      1.00000
      2      -3.2115      1.00000
      3      -1.8310      1.00000
      4      -0.0400      1.00000
      5       1.2474      1.00000
      6       1.2579      1.00000
      7       1.7531      1.00000
      8       2.1793      1.00000
      9       2.9192      1.01642
     10       3.4404     -0.00304
     11       4.2050     -0.00000
     12       5.3048     -0.00000
     13       5.3739     -0.00000
     14       6.0378     -0.00000
     15       7.8993     -0.00000
     16       7.9528     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1459      1.00000
      2      -3.2115      1.00000
      3      -1.8310      1.00000
      4      -0.0400      1.00000
      5       1.2474      1.00000
      6       1.2579      1.00000
      7       1.7531      1.00000
      8       2.1793      1.00000
      9       2.9192      1.01642
     10       3.4404     -0.00305
     11       4.2050     -0.00000
     12       5.3048     -0.00000
     13       5.3739     -0.00000
     14       6.0378     -0.00000
     15       7.8986     -0.00000
     16       7.9893     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6681      1.00000
      2      -1.6366      1.00000
      3      -0.7557      1.00000
      4      -0.7294      1.00000
      5       0.3695      1.00000
      6       0.7424      1.00000
      7       1.0465      1.00000
      8       1.7812      1.00000
      9       2.3356      1.00000
     10       2.5995      1.00001
     11       3.9181     -0.00002
     12       5.2059     -0.00000
     13       5.4234     -0.00000
     14       5.6180     -0.00000
     15       7.3057     -0.00000
     16       7.6350     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6681      1.00000
      2      -1.6366      1.00000
      3      -0.7557      1.00000
      4      -0.7294      1.00000
      5       0.3695      1.00000
      6       0.7424      1.00000
      7       1.0465      1.00000
      8       1.7812      1.00000
      9       2.3356      1.00000
     10       2.5995      1.00001
     11       3.9181     -0.00002
     12       5.2059     -0.00000
     13       5.4234     -0.00000
     14       5.6180     -0.00000
     15       7.3232     -0.00000
     16       7.7009     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6681      1.00000
      2      -1.6366      1.00000
      3      -0.7557      1.00000
      4      -0.7294      1.00000
      5       0.3695      1.00000
      6       0.7424      1.00000
      7       1.0465      1.00000
      8       1.7812      1.00000
      9       2.3356      1.00000
     10       2.5995      1.00001
     11       3.9180     -0.00002
     12       5.2059     -0.00000
     13       5.4234     -0.00000
     14       5.6180     -0.00000
     15       7.3052     -0.00000
     16       7.6689     -0.00000
 Fermi energy:         3.2696831845

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8633      1.00000
      2      -9.9379      1.00000
      3      -8.5684      1.00000
      4      -6.6933      1.00000
      5      -4.2565      1.00000
      6      -1.5056      1.00000
      7       1.7429      1.00000
      8       4.6698     -0.00000
      9       5.3579     -0.00000
     10       7.9102     -0.00000
     11       8.0021     -0.00000
     12      11.8875      0.00000
     13      12.2023      0.00000
     14      16.1016      0.00000
     15      16.2501      0.00000
     16      16.6673      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6156      1.00000
      2      -9.6896      1.00000
      3      -8.3188      1.00000
      4      -6.4419      1.00000
      5      -3.9998      1.00000
      6      -1.2547      1.00000
      7       1.9973      1.00000
      8       4.8878     -0.00000
      9       5.5656     -0.00000
     10       8.1097     -0.00000
     11       8.1978     -0.00000
     12      12.0263      0.00000
     13      12.3048      0.00000
     14      12.8429      0.00000
     15      13.6078      0.00000
     16      14.4177      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6156      1.00000
      2      -9.6896      1.00000
      3      -8.3188      1.00000
      4      -6.4419      1.00000
      5      -3.9998      1.00000
      6      -1.2547      1.00000
      7       1.9973      1.00000
      8       4.8878     -0.00000
      9       5.5656     -0.00000
     10       8.1097     -0.00000
     11       8.1978     -0.00000
     12      12.0264      0.00000
     13      12.3047      0.00000
     14      12.8429      0.00000
     15      13.6064      0.00000
     16      14.3786      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6156      1.00000
      2      -9.6896      1.00000
      3      -8.3188      1.00000
      4      -6.4419      1.00000
      5      -3.9998      1.00000
      6      -1.2547      1.00000
      7       1.9973      1.00000
      8       4.8878     -0.00000
      9       5.5656     -0.00000
     10       8.1097     -0.00000
     11       8.1978     -0.00000
     12      12.0264      0.00000
     13      12.3045      0.00000
     14      12.8428      0.00000
     15      13.6076      0.00000
     16      14.3783      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8722      1.00000
      2      -8.9444      1.00000
      3      -7.5697      1.00000
      4      -5.6880      1.00000
      5      -3.2324      1.00000
      6      -0.5055      1.00000
      7       2.7337      1.00049
      8       5.5125     -0.00000
      9       6.1796     -0.00000
     10       8.3977     -0.00000
     11       8.7452      0.00000
     12       9.2857      0.00000
     13       9.7372      0.00000
     14      10.8114      0.00000
     15      12.3218      0.00000
     16      12.7279      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8722      1.00000
      2      -8.9444      1.00000
      3      -7.5697      1.00000
      4      -5.6880      1.00000
      5      -3.2324      1.00000
      6      -0.5055      1.00000
      7       2.7337      1.00049
      8       5.5125     -0.00000
      9       6.1796     -0.00000
     10       8.3977     -0.00000
     11       8.7452      0.00000
     12       9.2857      0.00000
     13       9.7372      0.00000
     14      10.8113      0.00000
     15      12.3289      0.00000
     16      12.6343      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8722      1.00000
      2      -8.9444      1.00000
      3      -7.5697      1.00000
      4      -5.6880      1.00000
      5      -3.2324      1.00000
      6      -0.5055      1.00000
      7       2.7337      1.00049
      8       5.5125     -0.00000
      9       6.1796     -0.00000
     10       8.3977     -0.00000
     11       8.7452      0.00000
     12       9.2858      0.00000
     13       9.7372      0.00000
     14      10.8113      0.00000
     15      12.3329      0.00000
     16      12.6314      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6323      1.00000
      2      -7.7012      1.00000
      3      -6.3201      1.00000
      4      -4.4331      1.00000
      5      -1.9661      1.00000
      6       0.7176      1.00000
      7       3.7471     -0.00190
      8       5.0370     -0.00000
      9       5.9679     -0.00000
     10       6.7171     -0.00000
     11       7.1837     -0.00000
     12       7.3327     -0.00000
     13       8.8212      0.00000
     14       9.7190      0.00000
     15       9.9627      0.00000
     16      10.8778      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6323      1.00000
      2      -7.7012      1.00000
      3      -6.3201      1.00000
      4      -4.4331      1.00000
      5      -1.9661      1.00000
      6       0.7176      1.00000
      7       3.7471     -0.00190
      8       5.0370     -0.00000
      9       5.9679     -0.00000
     10       6.7171     -0.00000
     11       7.1837     -0.00000
     12       7.3327     -0.00000
     13       8.8212      0.00000
     14       9.7192      0.00000
     15       9.9634      0.00000
     16      10.8686      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6323      1.00000
      2      -7.7012      1.00000
      3      -6.3201      1.00000
      4      -4.4331      1.00000
      5      -1.9661      1.00000
      6       0.7176      1.00000
      7       3.7471     -0.00190
      8       5.0370     -0.00000
      9       5.9679     -0.00000
     10       6.7171     -0.00000
     11       7.1837     -0.00000
     12       7.3327     -0.00000
     13       8.8212      0.00000
     14       9.7197      0.00000
     15       9.9632      0.00000
     16      10.8698      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8930      1.00000
      2      -5.9567      1.00000
      3      -4.5689      1.00000
      4      -2.6871      1.00000
      5      -0.2829      1.00000
      6       1.2198      1.00000
      7       2.1048      1.00000
      8       2.8669      1.00770
      9       3.7797     -0.00091
     10       5.4818     -0.00000
     11       5.7047     -0.00000
     12       7.7207     -0.00000
     13       8.1980     -0.00000
     14       8.6839     -0.00000
     15       9.9679      0.00000
     16      10.9471      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8930      1.00000
      2      -5.9567      1.00000
      3      -4.5689      1.00000
      4      -2.6871      1.00000
      5      -0.2829      1.00000
      6       1.2198      1.00000
      7       2.1048      1.00000
      8       2.8669      1.00770
      9       3.7797     -0.00091
     10       5.4818     -0.00000
     11       5.7047     -0.00000
     12       7.7207     -0.00000
     13       8.1980     -0.00000
     14       8.6837     -0.00000
     15       9.9693      0.00000
     16      10.9701      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8930      1.00000
      2      -5.9567      1.00000
      3      -4.5689      1.00000
      4      -2.6871      1.00000
      5      -0.2829      1.00000
      6       1.2198      1.00000
      7       2.1048      1.00000
      8       2.8669      1.00770
      9       3.7797     -0.00091
     10       5.4818     -0.00000
     11       5.7047     -0.00000
     12       7.7207     -0.00000
     13       8.1981     -0.00000
     14       8.6840     -0.00000
     15       9.9688      0.00000
     16      10.9588      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6503      1.00000
      2      -3.7111      1.00000
      3      -2.3370      1.00000
      4      -1.9169      1.00000
      5      -1.0675      1.00000
      6      -0.5168      1.00000
      7       0.5881      1.00000
      8       2.1862      1.00000
      9       2.5978      1.00001
     10       4.6585     -0.00000
     11       4.8758     -0.00000
     12       7.1636     -0.00000
     13       7.6277     -0.00000
     14       9.7811      0.00000
     15      10.0156      0.00000
     16      10.5088      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6503      1.00000
      2      -3.7111      1.00000
      3      -2.3370      1.00000
      4      -1.9169      1.00000
      5      -1.0675      1.00000
      6      -0.5168      1.00000
      7       0.5881      1.00000
      8       2.1862      1.00000
      9       2.5977      1.00001
     10       4.6585     -0.00000
     11       4.8757     -0.00000
     12       7.1636     -0.00000
     13       7.6278     -0.00000
     14       9.8386      0.00000
     15      10.1596      0.00000
     16      10.4347      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6503      1.00000
      2      -3.7111      1.00000
      3      -2.3370      1.00000
      4      -1.9169      1.00000
      5      -1.0675      1.00000
      6      -0.5168      1.00000
      7       0.5881      1.00000
      8       2.1862      1.00000
      9       2.5977      1.00001
     10       4.6585     -0.00000
     11       4.8758     -0.00000
     12       7.1636     -0.00000
     13       7.6277     -0.00000
     14       9.7828      0.00000
     15       9.9943      0.00000
     16      10.5069      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1200      1.00000
      2      -9.1929      1.00000
      3      -7.8195      1.00000
      4      -5.9393      1.00000
      5      -3.4877      1.00000
      6      -0.7544      1.00000
      7       2.4935      1.00000
      8       5.3129     -0.00000
      9       5.9776     -0.00000
     10       8.4897     -0.00000
     11       8.5524     -0.00000
     12      11.0084      0.00000
     13      11.0476      0.00000
     14      11.5528      0.00000
     15      11.7611      0.00000
     16      12.5910      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1200      1.00000
      2      -9.1929      1.00000
      3      -7.8195      1.00000
      4      -5.9393      1.00000
      5      -3.4877      1.00000
      6      -0.7544      1.00000
      7       2.4935      1.00000
      8       5.3129     -0.00000
      9       5.9776     -0.00000
     10       8.4897     -0.00000
     11       8.5524     -0.00000
     12      11.0068      0.00000
     13      11.0439      0.00000
     14      11.5578      0.00000
     15      11.6906      0.00000
     16      12.5964      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1200      1.00000
      2      -9.1929      1.00000
      3      -7.8195      1.00000
      4      -5.9393      1.00000
      5      -3.4877      1.00000
      6      -0.7544      1.00000
      7       2.4935      1.00000
      8       5.3129     -0.00000
      9       5.9776     -0.00000
     10       8.4897     -0.00000
     11       8.5524     -0.00000
     12      11.0076      0.00000
     13      11.0441      0.00000
     14      11.5513      0.00000
     15      11.7473      0.00000
     16      12.5942      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1284      1.00000
      2      -8.1987      1.00000
      3      -6.8202      1.00000
      4      -4.9349      1.00000
      5      -2.4703      1.00000
      6       0.2358      1.00000
      7       3.4219      0.02123
      8       6.0044     -0.00000
      9       6.7280     -0.00000
     10       7.3087     -0.00000
     11       7.9180     -0.00000
     12       8.9745      0.00000
     13       9.1698      0.00000
     14       9.5903      0.00000
     15       9.8192      0.00000
     16      10.3865      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1284      1.00000
      2      -8.1988      1.00000
      3      -6.8202      1.00000
      4      -4.9349      1.00000
      5      -2.4703      1.00000
      6       0.2358      1.00000
      7       3.4219      0.02123
      8       6.0044     -0.00000
      9       6.7280     -0.00000
     10       7.3087     -0.00000
     11       7.9180     -0.00000
     12       8.9752      0.00000
     13       9.1726      0.00000
     14       9.5923      0.00000
     15       9.8278      0.00000
     16      10.3853      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1284      1.00000
      2      -8.1987      1.00000
      3      -6.8202      1.00000
      4      -4.9349      1.00000
      5      -2.4703      1.00000
      6       0.2358      1.00000
      7       3.4219      0.02123
      8       6.0044     -0.00000
      9       6.7280     -0.00000
     10       7.3087     -0.00000
     11       7.9180     -0.00000
     12       8.9743      0.00000
     13       9.1701      0.00000
     14       9.5911      0.00000
     15       9.8206      0.00000
     16      10.2935      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1284      1.00000
      2      -8.1987      1.00000
      3      -6.8202      1.00000
      4      -4.9349      1.00000
      5      -2.4703      1.00000
      6       0.2358      1.00000
      7       3.4219      0.02123
      8       6.0044     -0.00000
      9       6.7280     -0.00000
     10       7.3087     -0.00000
     11       7.9180     -0.00000
     12       8.9742      0.00000
     13       9.1700      0.00000
     14       9.5903      0.00000
     15       9.8203      0.00000
     16      10.2740      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1284      1.00000
      2      -8.1988      1.00000
      3      -6.8202      1.00000
      4      -4.9349      1.00000
      5      -2.4703      1.00000
      6       0.2358      1.00000
      7       3.4219      0.02123
      8       6.0044     -0.00000
      9       6.7280     -0.00000
     10       7.3087     -0.00000
     11       7.9180     -0.00000
     12       8.9741      0.00000
     13       9.1691      0.00000
     14       9.5895      0.00000
     15       9.8211      0.00000
     16      10.2634      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1284      1.00000
      2      -8.1988      1.00000
      3      -6.8202      1.00000
      4      -4.9349      1.00000
      5      -2.4703      1.00000
      6       0.2358      1.00000
      7       3.4219      0.02123
      8       6.0044     -0.00000
      9       6.7280     -0.00000
     10       7.3087     -0.00000
     11       7.9180     -0.00000
     12       8.9740      0.00000
     13       9.1692      0.00000
     14       9.5897      0.00000
     15       9.8198      0.00000
     16      10.2703      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6388      1.00000
      2      -6.7050      1.00000
      3      -5.3195      1.00000
      4      -3.4326      1.00000
      5      -0.9745      1.00000
      6       1.6257      1.00000
      7       3.2078      0.74535
      8       4.2244     -0.00000
      9       5.1221     -0.00000
     10       5.6125     -0.00000
     11       7.1785     -0.00000
     12       7.5067     -0.00000
     13       8.0431     -0.00000
     14       8.5163     -0.00000
     15       9.0331      0.00000
     16       9.6455      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6388      1.00000
      2      -6.7050      1.00000
      3      -5.3195      1.00000
      4      -3.4326      1.00000
      5      -0.9745      1.00000
      6       1.6257      1.00000
      7       3.2078      0.74537
      8       4.2245     -0.00000
      9       5.1221     -0.00000
     10       5.6125     -0.00000
     11       7.1785     -0.00000
     12       7.5067     -0.00000
     13       8.0426     -0.00000
     14       8.5165     -0.00000
     15       9.0330      0.00000
     16       9.7157      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6388      1.00000
      2      -6.7050      1.00000
      3      -5.3195      1.00000
      4      -3.4326      1.00000
      5      -0.9745      1.00000
      6       1.6257      1.00000
      7       3.2078      0.74536
      8       4.2245     -0.00000
      9       5.1221     -0.00000
     10       5.6125     -0.00000
     11       7.1785     -0.00000
     12       7.5068     -0.00000
     13       8.0427     -0.00000
     14       8.5183     -0.00000
     15       9.0334      0.00000
     16       9.6375      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6388      1.00000
      2      -6.7050      1.00000
      3      -5.3195      1.00000
      4      -3.4326      1.00000
      5      -0.9745      1.00000
      6       1.6257      1.00000
      7       3.2078      0.74534
      8       4.2244     -0.00000
      9       5.1221     -0.00000
     10       5.6125     -0.00000
     11       7.1785     -0.00000
     12       7.5067     -0.00000
     13       8.0426     -0.00000
     14       8.5137     -0.00000
     15       9.0399      0.00000
     16      10.0424      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6388      1.00000
      2      -6.7050      1.00000
      3      -5.3195      1.00000
      4      -3.4326      1.00000
      5      -0.9745      1.00000
      6       1.6257      1.00000
      7       3.2078      0.74536
      8       4.2245     -0.00000
      9       5.1221     -0.00000
     10       5.6125     -0.00000
     11       7.1785     -0.00000
     12       7.5067     -0.00000
     13       8.0428     -0.00000
     14       8.5162     -0.00000
     15       9.0348      0.00000
     16       9.6556      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6388      1.00000
      2      -6.7050      1.00000
      3      -5.3195      1.00000
      4      -3.4326      1.00000
      5      -0.9745      1.00000
      6       1.6257      1.00000
      7       3.2078      0.74538
      8       4.2245     -0.00000
      9       5.1221     -0.00000
     10       5.6125     -0.00000
     11       7.1785     -0.00000
     12       7.5067     -0.00000
     13       8.0428     -0.00000
     14       8.5195     -0.00000
     15       9.0331      0.00000
     16       9.6552      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6470      1.00000
      2      -4.7086      1.00000
      3      -3.3210      1.00000
      4      -1.4711      1.00000
      5      -0.2236      1.00000
      6       0.4698      1.00000
      7       1.3335      1.00000
      8       2.4183      1.00000
      9       3.7921     -0.00069
     10       4.1138     -0.00000
     11       6.2509     -0.00000
     12       6.7056     -0.00000
     13       7.7272     -0.00000
     14       8.5427     -0.00000
     15       9.0338      0.00000
     16       9.6678      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6470      1.00000
      2      -4.7086      1.00000
      3      -3.3210      1.00000
      4      -1.4711      1.00000
      5      -0.2236      1.00000
      6       0.4698      1.00000
      7       1.3335      1.00000
      8       2.4183      1.00000
      9       3.7921     -0.00069
     10       4.1138     -0.00000
     11       6.2509     -0.00000
     12       6.7056     -0.00000
     13       7.7283     -0.00000
     14       8.4707     -0.00000
     15       8.9714      0.00000
     16       9.7118      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6470      1.00000
      2      -4.7086      1.00000
      3      -3.3210      1.00000
      4      -1.4711      1.00000
      5      -0.2236      1.00000
      6       0.4698      1.00000
      7       1.3335      1.00000
      8       2.4183      1.00000
      9       3.7921     -0.00069
     10       4.1138     -0.00000
     11       6.2509     -0.00000
     12       6.7056     -0.00000
     13       7.7270     -0.00000
     14       8.4753     -0.00000
     15       8.9827      0.00000
     16       9.4969      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6470      1.00000
      2      -4.7086      1.00000
      3      -3.3210      1.00000
      4      -1.4711      1.00000
      5      -0.2236      1.00000
      6       0.4698      1.00000
      7       1.3335      1.00000
      8       2.4183      1.00000
      9       3.7921     -0.00069
     10       4.1138     -0.00000
     11       6.2509     -0.00000
     12       6.7056     -0.00000
     13       7.7274     -0.00000
     14       8.4578     -0.00000
     15       9.1504      0.00000
     16       9.4198      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6470      1.00000
      2      -4.7086      1.00000
      3      -3.3210      1.00000
      4      -1.4711      1.00000
      5      -0.2236      1.00000
      6       0.4698      1.00000
      7       1.3335      1.00000
      8       2.4183      1.00000
      9       3.7921     -0.00069
     10       4.1138     -0.00000
     11       6.2509     -0.00000
     12       6.7056     -0.00000
     13       7.7353     -0.00000
     14       8.4588     -0.00000
     15       8.9903      0.00000
     16       9.5861      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6470      1.00000
      2      -4.7086      1.00000
      3      -3.3210      1.00000
      4      -1.4711      1.00000
      5      -0.2236      1.00000
      6       0.4698      1.00000
      7       1.3335      1.00000
      8       2.4183      1.00000
      9       3.7921     -0.00069
     10       4.1138     -0.00000
     11       6.2509     -0.00000
     12       6.7056     -0.00000
     13       7.7273     -0.00000
     14       8.4605     -0.00000
     15       8.9381      0.00000
     16       9.6998      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1685      1.00000
      2      -3.1393      1.00000
      3      -2.2308      1.00000
      4      -2.2169      1.00000
      5      -1.0802      1.00000
      6      -0.6835      1.00000
      7       0.8439      1.00000
      8       1.6024      1.00000
      9       3.5848     -0.02409
     10       3.7315     -0.00259
     11       5.8348     -0.00000
     12       6.2181     -0.00000
     13       7.3992     -0.00000
     14       8.1776     -0.00000
     15       9.0168      0.00000
     16       9.2999      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1685      1.00000
      2      -3.1393      1.00000
      3      -2.2308      1.00000
      4      -2.2169      1.00000
      5      -1.0802      1.00000
      6      -0.6835      1.00000
      7       0.8439      1.00000
      8       1.6024      1.00000
      9       3.5848     -0.02410
     10       3.7315     -0.00259
     11       5.8348     -0.00000
     12       6.2181     -0.00000
     13       7.3992     -0.00000
     14       8.1772     -0.00000
     15       8.9987      0.00000
     16       9.2909      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1685      1.00000
      2      -3.1393      1.00000
      3      -2.2308      1.00000
      4      -2.2169      1.00000
      5      -1.0802      1.00000
      6      -0.6835      1.00000
      7       0.8439      1.00000
      8       1.6024      1.00000
      9       3.5848     -0.02409
     10       3.7315     -0.00259
     11       5.8348     -0.00000
     12       6.2181     -0.00000
     13       7.3992     -0.00000
     14       8.1773     -0.00000
     15       8.9984      0.00000
     16       9.2864      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8871      1.00000
      2      -6.9543      1.00000
      3      -5.5697      1.00000
      4      -3.6826      1.00000
      5      -1.2178      1.00000
      6       1.4355      1.00000
      7       4.3252     -0.00000
      8       5.4879     -0.00000
      9       5.8753     -0.00000
     10       6.4969     -0.00000
     11       6.7924     -0.00000
     12       7.3092     -0.00000
     13       7.7828     -0.00000
     14       7.8912     -0.00000
     15       8.0269     -0.00000
     16       9.9115      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8871      1.00000
      2      -6.9543      1.00000
      3      -5.5697      1.00000
      4      -3.6826      1.00000
      5      -1.2178      1.00000
      6       1.4355      1.00000
      7       4.3252     -0.00000
      8       5.4879     -0.00000
      9       5.8753     -0.00000
     10       6.4969     -0.00000
     11       6.7924     -0.00000
     12       7.3092     -0.00000
     13       7.7819     -0.00000
     14       7.8912     -0.00000
     15       8.0263     -0.00000
     16       9.8023      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8871      1.00000
      2      -6.9543      1.00000
      3      -5.5697      1.00000
      4      -3.6826      1.00000
      5      -1.2178      1.00000
      6       1.4355      1.00000
      7       4.3252     -0.00000
      8       5.4879     -0.00000
      9       5.8753     -0.00000
     10       6.4969     -0.00000
     11       6.7924     -0.00000
     12       7.3092     -0.00000
     13       7.7821     -0.00000
     14       7.8911     -0.00000
     15       8.0261     -0.00000
     16       9.5914      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1447      1.00000
      2      -5.2081      1.00000
      3      -3.8187      1.00000
      4      -1.9458      1.00000
      5       0.4315      1.00000
      6       1.9460      1.00000
      7       2.7834      1.00159
      8       3.5229     -0.03518
      9       4.4428     -0.00000
     10       4.6342     -0.00000
     11       5.4989     -0.00000
     12       6.0794     -0.00000
     13       6.6387     -0.00000
     14       7.1692     -0.00000
     15       8.4888     -0.00000
     16       8.8888      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1447      1.00000
      2      -5.2081      1.00000
      3      -3.8187      1.00000
      4      -1.9458      1.00000
      5       0.4315      1.00000
      6       1.9460      1.00000
      7       2.7834      1.00159
      8       3.5229     -0.03518
      9       4.4428     -0.00000
     10       4.6342     -0.00000
     11       5.4988     -0.00000
     12       6.0794     -0.00000
     13       6.6380     -0.00000
     14       7.1697     -0.00000
     15       8.6374     -0.00000
     16       9.2158      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1447      1.00000
      2      -5.2081      1.00000
      3      -3.8187      1.00000
      4      -1.9458      1.00000
      5       0.4315      1.00000
      6       1.9460      1.00000
      7       2.7834      1.00159
      8       3.5229     -0.03518
      9       4.4428     -0.00000
     10       4.6342     -0.00000
     11       5.4989     -0.00000
     12       6.0794     -0.00000
     13       6.6385     -0.00000
     14       7.1697     -0.00000
     15       8.6694     -0.00000
     16       9.1648      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1447      1.00000
      2      -5.2081      1.00000
      3      -3.8187      1.00000
      4      -1.9458      1.00000
      5       0.4315      1.00000
      6       1.9460      1.00000
      7       2.7834      1.00159
      8       3.5229     -0.03518
      9       4.4428     -0.00000
     10       4.6342     -0.00000
     11       5.4988     -0.00000
     12       6.0794     -0.00000
     13       6.6387     -0.00000
     14       7.1693     -0.00000
     15       8.5016     -0.00000
     16       8.8506      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1447      1.00000
      2      -5.2081      1.00000
      3      -3.8187      1.00000
      4      -1.9458      1.00000
      5       0.4315      1.00000
      6       1.9460      1.00000
      7       2.7834      1.00159
      8       3.5229     -0.03518
      9       4.4428     -0.00000
     10       4.6342     -0.00000
     11       5.4988     -0.00000
     12       6.0794     -0.00000
     13       6.6387     -0.00000
     14       7.1706     -0.00000
     15       8.4967     -0.00000
     16       9.0613      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1447      1.00000
      2      -5.2081      1.00000
      3      -3.8187      1.00000
      4      -1.9458      1.00000
      5       0.4315      1.00000
      6       1.9460      1.00000
      7       2.7834      1.00159
      8       3.5229     -0.03518
      9       4.4428     -0.00000
     10       4.6342     -0.00000
     11       5.4988     -0.00000
     12       6.0794     -0.00000
     13       6.6380     -0.00000
     14       7.1696     -0.00000
     15       8.8472      0.00000
     16       9.2604      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8978      1.00000
      2      -2.9635      1.00000
      3      -1.5948      1.00000
      4      -1.1656      1.00000
      5      -0.3349      1.00000
      6       0.2002      1.00000
      7       1.3145      1.00000
      8       2.8104      1.00276
      9       3.1888      0.81062
     10       4.1145     -0.00000
     11       4.8232     -0.00000
     12       5.6173     -0.00000
     13       5.8883     -0.00000
     14       6.7844     -0.00000
     15       7.9451     -0.00000
     16       8.2993     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8978      1.00000
      2      -2.9635      1.00000
      3      -1.5948      1.00000
      4      -1.1656      1.00000
      5      -0.3349      1.00000
      6       0.2002      1.00000
      7       1.3145      1.00000
      8       2.8104      1.00276
      9       3.1888      0.81071
     10       4.1145     -0.00000
     11       4.8232     -0.00000
     12       5.6173     -0.00000
     13       5.8883     -0.00000
     14       6.7847     -0.00000
     15       7.9288     -0.00000
     16       8.3998     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8978      1.00000
      2      -2.9635      1.00000
      3      -1.5948      1.00000
      4      -1.1656      1.00000
      5      -0.3350      1.00000
      6       0.2002      1.00000
      7       1.3145      1.00000
      8       2.8104      1.00276
      9       3.1888      0.81060
     10       4.1145     -0.00000
     11       4.8232     -0.00000
     12       5.6173     -0.00000
     13       5.8883     -0.00000
     14       6.7846     -0.00000
     15       7.9274     -0.00000
     16       8.3344     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8978      1.00000
      2      -2.9635      1.00000
      3      -1.5948      1.00000
      4      -1.1656      1.00000
      5      -0.3349      1.00000
      6       0.2002      1.00000
      7       1.3145      1.00000
      8       2.8104      1.00276
      9       3.1888      0.81058
     10       4.1145     -0.00000
     11       4.8232     -0.00000
     12       5.6174     -0.00000
     13       5.8883     -0.00000
     14       6.7845     -0.00000
     15       7.9304     -0.00000
     16       8.4342     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8978      1.00000
      2      -2.9635      1.00000
      3      -1.5948      1.00000
      4      -1.1656      1.00000
      5      -0.3350      1.00000
      6       0.2002      1.00000
      7       1.3145      1.00000
      8       2.8104      1.00276
      9       3.1888      0.81058
     10       4.1145     -0.00000
     11       4.8232     -0.00000
     12       5.6173     -0.00000
     13       5.8883     -0.00000
     14       6.7844     -0.00000
     15       7.9328     -0.00000
     16       8.3667     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8978      1.00000
      2      -2.9635      1.00000
      3      -1.5948      1.00000
      4      -1.1656      1.00000
      5      -0.3349      1.00000
      6       0.2002      1.00000
      7       1.3145      1.00000
      8       2.8104      1.00276
      9       3.1888      0.81070
     10       4.1145     -0.00000
     11       4.8232     -0.00000
     12       5.6173     -0.00000
     13       5.8883     -0.00000
     14       6.7844     -0.00000
     15       7.9529     -0.00000
     16       8.4097     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1459      1.00000
      2      -3.2115      1.00000
      3      -1.8310      1.00000
      4      -0.0400      1.00000
      5       1.2473      1.00000
      6       1.2579      1.00000
      7       1.7531      1.00000
      8       2.1793      1.00000
      9       2.9192      1.01641
     10       3.4403     -0.00302
     11       4.2050     -0.00000
     12       5.3048     -0.00000
     13       5.3739     -0.00000
     14       6.0378     -0.00000
     15       7.8808     -0.00000
     16       8.1355     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1459      1.00000
      2      -3.2115      1.00000
      3      -1.8310      1.00000
      4      -0.0400      1.00000
      5       1.2473      1.00000
      6       1.2579      1.00000
      7       1.7531      1.00000
      8       2.1793      1.00000
      9       2.9192      1.01642
     10       3.4404     -0.00304
     11       4.2050     -0.00000
     12       5.3048     -0.00000
     13       5.3739     -0.00000
     14       6.0378     -0.00000
     15       7.8556     -0.00000
     16       7.9363     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1459      1.00000
      2      -3.2115      1.00000
      3      -1.8310      1.00000
      4      -0.0400      1.00000
      5       1.2473      1.00000
      6       1.2579      1.00000
      7       1.7531      1.00000
      8       2.1793      1.00000
      9       2.9192      1.01642
     10       3.4404     -0.00305
     11       4.2050     -0.00000
     12       5.3048     -0.00000
     13       5.3739     -0.00000
     14       6.0378     -0.00000
     15       7.8863     -0.00000
     16       7.9939     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6681      1.00000
      2      -1.6366      1.00000
      3      -0.7557      1.00000
      4      -0.7294      1.00000
      5       0.3695      1.00000
      6       0.7424      1.00000
      7       1.0465      1.00000
      8       1.7812      1.00000
      9       2.3356      1.00000
     10       2.5994      1.00001
     11       3.9180     -0.00002
     12       5.2059     -0.00000
     13       5.4234     -0.00000
     14       5.6180     -0.00000
     15       7.3146     -0.00000
     16       7.6813     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6681      1.00000
      2      -1.6366      1.00000
      3      -0.7557      1.00000
      4      -0.7294      1.00000
      5       0.3695      1.00000
      6       0.7424      1.00000
      7       1.0465      1.00000
      8       1.7812      1.00000
      9       2.3356      1.00000
     10       2.5994      1.00001
     11       3.9180     -0.00002
     12       5.2059     -0.00000
     13       5.4234     -0.00000
     14       5.6180     -0.00000
     15       7.3157     -0.00000
     16       7.6357     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6681      1.00000
      2      -1.6366      1.00000
      3      -0.7557      1.00000
      4      -0.7294      1.00000
      5       0.3695      1.00000
      6       0.7424      1.00000
      7       1.0465      1.00000
      8       1.7812      1.00000
      9       2.3356      1.00000
     10       2.5995      1.00001
     11       3.9180     -0.00002
     12       5.2060     -0.00000
     13       5.4234     -0.00000
     14       5.6180     -0.00000
     15       7.3070     -0.00000
     16       7.6501     -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
116.298 -62.115   0.000  -0.064  -0.000  -0.000  -0.025   0.000
-62.115  33.176  -0.000   0.025   0.000   0.000   0.015  -0.000
  0.000  -0.000   2.118  -0.000   0.000  -0.328  -0.000   0.000
 -0.064   0.025  -0.000   1.655   0.000  -0.000  -0.254  -0.000
 -0.000   0.000   0.000   0.000   2.118   0.000  -0.000  -0.328
 -0.000   0.000  -0.328  -0.000   0.000   0.051   0.000  -0.000
 -0.025   0.015  -0.000  -0.254  -0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.328  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.001  -0.001   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.001   0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0012: real time      0.0012
    FORHF :  cpu time    200.7035: real time    201.4421
    FORNL :  cpu time      0.2602: real time      0.2620
    FORCOR:  cpu time      1.2581: real time      1.2609
    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
 -----------------------------------------------------------------------------------------------
   -.103E-04 -.420E-05 0.183E+03   0.505E-13 0.258E-13 -.182E+03   0.125E-04 0.372E-05 -.124E+01
   0.124E-04 0.129E-05 0.913E+02   -.415E-14 0.424E-14 -.915E+02   -.130E-04 -.244E-05 0.354E+00
   0.111E-04 0.104E-04 0.181E+00   -.140E-12 -.845E-13 -.965E-01   -.927E-05 -.108E-04 -.159E+00
   0.183E-04 0.102E-04 -.928E+02   0.137E-12 0.812E-13 0.927E+02   -.122E-04 -.152E-04 0.260E-01
   0.276E-04 -.214E-05 -.182E+03   -.391E-13 -.233E-13 0.181E+03   -.340E-04 0.540E-05 0.998E+00
 -----------------------------------------------------------------------------------------------
   0.617E-04 0.162E-04 0.362E-01   0.439E-14 0.346E-14 -.568E-13   -.560E-04 -.193E-04 -.234E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001      0.000000     -0.093609
      0.00000      0.00000      2.33311        -0.000001     -0.000000      0.189749
      1.42873      0.82488      4.66621         0.000001      0.000000     -0.073127
      2.85746      1.64976      6.97037         0.000006     -0.000005     -0.015702
      0.00000      0.00000      9.34760        -0.000007      0.000004     -0.007310
 -----------------------------------------------------------------------------------
    total drift:                                0.000004     -0.000004      0.012454


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88663748 eV

  energy  without entropy=      -13.88560560  energy(sigma->0) =      -13.88629352
 
 d Force = 0.1755238E-02[ 0.237E-03, 0.327E-02]  d Energy = 0.1868163E-02-0.113E-03
 d Force = 0.3388474E-01[ 0.209E-01, 0.469E-01]  d Ewald  = 0.3389180E-01-0.707E-05


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


    POTLOK:  cpu time      1.2550: real time      1.2578


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.145E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.3976
 eigenvalue spectrum of G is  3.3976


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


    WAVPRE:  cpu time      0.0042: real time      0.0478
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0506: real time      0.0507
    POTLOK:  cpu time      1.2559: real time      1.2587
    EDDIAG:  cpu time    259.1956: real time    260.1889
    CHARGE:  cpu time      0.1428: real time      0.1434
 writing wavefunctions
     LOOP+:  cpu time   4116.1012: real time   4131.7323


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


    POTLOK:  cpu time      0.4579: real time      0.4592
    SETDIJ:  cpu time      0.7949: real time      0.7964
    TRIAL :  cpu time    260.2351: real time    261.2252
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1425: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time    261.6381: real time    262.6653

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2846577E-03  (-0.1185630E-02)
 number of electron      15.0000000 magnetization      -0.0000097
 augmentation part       -0.0011622 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.67222104
  -Hartree energ DENC   =      -705.23128807
  -exchange      EXHF   =        33.32286972
  -V(xc)+E(xc)   XCENC  =       -83.53567732
  PAW double counting   =    101637.35901723  -101536.40551422
  entropy T*S    EENTRO =        -0.00087666
  eigenvalues    EBANDS =       -34.64847475
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88634523 eV

  energy without entropy =      -13.88546858  energy(sigma->0) =      -13.88605301
  exchange ACFDT corr.  =        -0.00332085  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4566: real time      0.4580
    SETDIJ:  cpu time      0.7952: real time      0.7967
    TRIAL :  cpu time    259.6215: real time    260.6202
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1426: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time    261.0186: real time    262.0207

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1182706E-03  (-0.1074443E-02)
 number of electron      15.0000000 magnetization      -0.0000095
 augmentation part       -0.0011606 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.67222104
  -Hartree energ DENC   =      -705.27891324
  -exchange      EXHF   =        33.32294366
  -V(xc)+E(xc)   XCENC  =       -83.53565356
  PAW double counting   =    101639.77362651  -101538.82009792
  entropy T*S    EENTRO =        -0.00085528
  eigenvalues    EBANDS =       -34.60086104
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88622696 eV

  energy without entropy =      -13.88537168  energy(sigma->0) =      -13.88594187
  exchange ACFDT corr.  =        -0.00331950  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4571: real time      0.4584
    SETDIJ:  cpu time      0.7969: real time      0.7983
    TRIAL :  cpu time    260.2856: real time    261.2888
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1425: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time    261.6848: real time    262.6914

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3794260E-03  (-0.2109465E-04)
 number of electron      15.0000000 magnetization      -0.0000091
 augmentation part       -0.0011588 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.67222104
  -Hartree energ DENC   =      -705.30509083
  -exchange      EXHF   =        33.32304813
  -V(xc)+E(xc)   XCENC  =       -83.53564146
  PAW double counting   =    101644.81804591  -101543.86455643
  entropy T*S    EENTRO =        -0.00085885
  eigenvalues    EBANDS =       -34.57516173
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88660639 eV

  energy without entropy =      -13.88574754  energy(sigma->0) =      -13.88632010
  exchange ACFDT corr.  =        -0.00330930  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4570: real time      0.4582
    SETDIJ:  cpu time      0.7974: real time      0.7989
    TRIAL :  cpu time    260.2549: real time    261.2530
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1426: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time    261.6546: real time    262.6560

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1709318E-04  (-0.1630558E-03)
 number of electron      15.0000000 magnetization      -0.0000087
 augmentation part       -0.0011568 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.67222104
  -Hartree energ DENC   =      -705.26682973
  -exchange      EXHF   =        33.32296257
  -V(xc)+E(xc)   XCENC  =       -83.53568425
  PAW double counting   =    101649.20725406  -101548.25376121
  entropy T*S    EENTRO =        -0.00086558
  eigenvalues    EBANDS =       -34.61331137
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88662348 eV

  energy without entropy =      -13.88575790  energy(sigma->0) =      -13.88633495
  exchange ACFDT corr.  =        -0.00330983  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4576: real time      0.4589
    SETDIJ:  cpu time      0.7955: real time      0.7970
    TRIAL :  cpu time    259.7961: real time    260.8018
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1426: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time    261.1944: real time    262.2036

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1616244E-04  (-0.1517648E-03)
 number of electron      15.0000000 magnetization      -0.0000083
 augmentation part       -0.0011548 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.67222104
  -Hartree energ DENC   =      -705.23788469
  -exchange      EXHF   =        33.32290924
  -V(xc)+E(xc)   XCENC  =       -83.53570713
  PAW double counting   =    101653.67978552  -101552.72628799
  entropy T*S    EENTRO =        -0.00085449
  eigenvalues    EBANDS =       -34.64216199
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88660732 eV

  energy without entropy =      -13.88575283  energy(sigma->0) =      -13.88632249
  exchange ACFDT corr.  =        -0.00331188  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4573: real time      0.4586
    SETDIJ:  cpu time      0.7973: real time      0.7988
    TRIAL :  cpu time    259.9498: real time    260.9620
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1428: real time      0.1435
    --------------------------------------------
      LOOP:  cpu time    261.3499: real time    262.3656

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5415831E-04  (-0.3751272E-05)
 number of electron      15.0000000 magnetization      -0.0000079
 augmentation part       -0.0011524 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.67222104
  -Hartree energ DENC   =      -705.25673620
  -exchange      EXHF   =        33.32302714
  -V(xc)+E(xc)   XCENC  =       -83.53567337
  PAW double counting   =    101659.02788432  -101558.07437745
  entropy T*S    EENTRO =        -0.00084733
  eigenvalues    EBANDS =       -34.62353671
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88666148 eV

  energy without entropy =      -13.88581415  energy(sigma->0) =      -13.88637903
  exchange ACFDT corr.  =        -0.00330577  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4576: real time      0.4589
    SETDIJ:  cpu time      0.7953: real time      0.7968
    TRIAL :  cpu time    260.0398: real time    261.0292
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1423: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time    261.4377: real time    262.4307

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3091887E-05  (-0.2353800E-04)
 number of electron      15.0000000 magnetization      -0.0000075
 augmentation part       -0.0011497 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.67222104
  -Hartree energ DENC   =      -705.27512459
  -exchange      EXHF   =        33.32311669
  -V(xc)+E(xc)   XCENC  =       -83.53564242
  PAW double counting   =    101664.29679524  -101563.34329391
  entropy T*S    EENTRO =        -0.00084687
  eigenvalues    EBANDS =       -34.60527352
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88666457 eV

  energy without entropy =      -13.88581770  energy(sigma->0) =      -13.88638228
  exchange ACFDT corr.  =        -0.00330181  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4568: real time      0.4582
    SETDIJ:  cpu time      0.7957: real time      0.7972
    TRIAL :  cpu time    258.6332: real time    259.6060
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1425: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time    260.0308: real time    261.0072

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1607875E-05  (-0.2189197E-04)
 number of electron      15.0000000 magnetization      -0.0000071
 augmentation part       -0.0011471 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.67222104
  -Hartree energ DENC   =      -705.27409215
  -exchange      EXHF   =        33.32312311
  -V(xc)+E(xc)   XCENC  =       -83.53563729
  PAW double counting   =    101669.40249334  -101568.44898268
  entropy T*S    EENTRO =        -0.00084505
  eigenvalues    EBANDS =       -34.60632571
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88666296 eV

  energy without entropy =      -13.88581792  energy(sigma->0) =      -13.88638128
  exchange ACFDT corr.  =        -0.00330100  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4574: real time      0.4587
    SETDIJ:  cpu time      0.7943: real time      0.7957
    TRIAL :  cpu time    258.7795: real time    259.7475
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    259.2358: real time    260.2055
    CHARGE:  cpu time      0.1424: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time    519.4122: real time    521.3532

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8075349E-05  (-0.9139693E-06)
 number of electron      15.0000000 magnetization      -0.0000067
 augmentation part       -0.0011447 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.67222104
  -Hartree energ DENC   =      -705.26858384
  -exchange      EXHF   =        33.32309794
  -V(xc)+E(xc)   XCENC  =       -83.53564141
  PAW double counting   =    101674.23564196  -101573.28211666
  entropy T*S    EENTRO =        -0.00084387
  eigenvalues    EBANDS =       -34.61184403
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88667104 eV

  energy without entropy =      -13.88582716  energy(sigma->0) =      -13.88638975
  exchange ACFDT corr.  =        -0.00329953  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9676


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7864       2 -69.6984       3 -69.7659       4 -69.7106       5 -69.8310
 
 
 
 E-fermi :   3.2695     XC(G=0):  -5.1129     alpha+bet : -8.9779

 Fermi energy:         3.2694620759

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8630      1.00000
      2      -9.9349      1.00000
      3      -8.5668      1.00000
      4      -6.6936      1.00000
      5      -4.2552      1.00000
      6      -1.5049      1.00000
      7       1.7450      1.00000
      8       4.6691     -0.00000
      9       5.3568     -0.00000
     10       7.9092     -0.00000
     11       8.0020     -0.00000
     12      11.8874      0.00000
     13      12.2020      0.00000
     14      16.0878      0.00000
     15      16.2630      0.00000
     16      16.5740      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6152      1.00000
      2      -9.6866      1.00000
      3      -8.3172      1.00000
      4      -6.4422      1.00000
      5      -3.9985      1.00000
      6      -1.2540      1.00000
      7       1.9993      1.00000
      8       4.8870     -0.00000
      9       5.5644     -0.00000
     10       8.1088     -0.00000
     11       8.1978     -0.00000
     12      12.0262      0.00000
     13      12.3040      0.00000
     14      12.8435      0.00000
     15      13.6089      0.00000
     16      14.2083      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6152      1.00000
      2      -9.6866      1.00000
      3      -8.3172      1.00000
      4      -6.4422      1.00000
      5      -3.9985      1.00000
      6      -1.2540      1.00000
      7       1.9993      1.00000
      8       4.8870     -0.00000
      9       5.5644     -0.00000
     10       8.1088     -0.00000
     11       8.1978     -0.00000
     12      12.0261      0.00000
     13      12.3040      0.00000
     14      12.8435      0.00000
     15      13.6120      0.00000
     16      14.3130      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6152      1.00000
      2      -9.6866      1.00000
      3      -8.3172      1.00000
      4      -6.4422      1.00000
      5      -3.9985      1.00000
      6      -1.2540      1.00000
      7       1.9993      1.00000
      8       4.8870     -0.00000
      9       5.5644     -0.00000
     10       8.1088     -0.00000
     11       8.1978     -0.00000
     12      12.0262      0.00000
     13      12.3039      0.00000
     14      12.8435      0.00000
     15      13.6101      0.00000
     16      14.5013      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8719      1.00000
      2      -8.9415      1.00000
      3      -7.5682      1.00000
      4      -5.6883      1.00000
      5      -3.2312      1.00000
      6      -0.5048      1.00000
      7       2.7357      1.00052
      8       5.5119     -0.00000
      9       6.1784     -0.00000
     10       8.3974     -0.00000
     11       8.7446      0.00000
     12       9.2865      0.00000
     13       9.7391      0.00000
     14      10.8129      0.00000
     15      12.3285      0.00000
     16      12.6529      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8719      1.00000
      2      -8.9415      1.00000
      3      -7.5682      1.00000
      4      -5.6883      1.00000
      5      -3.2312      1.00000
      6      -0.5048      1.00000
      7       2.7357      1.00052
      8       5.5119     -0.00000
      9       6.1784     -0.00000
     10       8.3973     -0.00000
     11       8.7446      0.00000
     12       9.2865      0.00000
     13       9.7391      0.00000
     14      10.8130      0.00000
     15      12.6060      0.00000
     16      12.7814      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8719      1.00000
      2      -8.9415      1.00000
      3      -7.5682      1.00000
      4      -5.6883      1.00000
      5      -3.2312      1.00000
      6      -0.5048      1.00000
      7       2.7357      1.00052
      8       5.5119     -0.00000
      9       6.1784     -0.00000
     10       8.3973     -0.00000
     11       8.7446      0.00000
     12       9.2865      0.00000
     13       9.7391      0.00000
     14      10.8129      0.00000
     15      12.3082      0.00000
     16      12.6339      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6320      1.00000
      2      -7.6982      1.00000
      3      -6.3185      1.00000
      4      -4.4335      1.00000
      5      -1.9649      1.00000
      6       0.7183      1.00000
      7       3.7486     -0.00183
      8       5.0375     -0.00000
      9       5.9707     -0.00000
     10       6.7165     -0.00000
     11       7.1837     -0.00000
     12       7.3329     -0.00000
     13       8.8209      0.00000
     14       9.7199      0.00000
     15       9.9636      0.00000
     16      11.3869      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6320      1.00000
      2      -7.6982      1.00000
      3      -6.3185      1.00000
      4      -4.4335      1.00000
      5      -1.9649      1.00000
      6       0.7183      1.00000
      7       3.7486     -0.00183
      8       5.0375     -0.00000
      9       5.9707     -0.00000
     10       6.7165     -0.00000
     11       7.1837     -0.00000
     12       7.3329     -0.00000
     13       8.8209      0.00000
     14       9.7186      0.00000
     15       9.9628      0.00000
     16      10.8695      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6320      1.00000
      2      -7.6982      1.00000
      3      -6.3185      1.00000
      4      -4.4335      1.00000
      5      -1.9649      1.00000
      6       0.7183      1.00000
      7       3.7486     -0.00183
      8       5.0375     -0.00000
      9       5.9707     -0.00000
     10       6.7165     -0.00000
     11       7.1837     -0.00000
     12       7.3329     -0.00000
     13       8.8209      0.00000
     14       9.7186      0.00000
     15       9.9628      0.00000
     16      10.8703      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8927      1.00000
      2      -5.9537      1.00000
      3      -4.5673      1.00000
      4      -2.6875      1.00000
      5      -0.2817      1.00000
      6       1.2200      1.00000
      7       2.1065      1.00000
      8       2.8684      1.00782
      9       3.7812     -0.00088
     10       5.4818     -0.00000
     11       5.7060     -0.00000
     12       7.7216     -0.00000
     13       8.1974     -0.00000
     14       8.6826     -0.00000
     15       9.9795      0.00000
     16      11.1234      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8927      1.00000
      2      -5.9537      1.00000
      3      -4.5673      1.00000
      4      -2.6875      1.00000
      5      -0.2817      1.00000
      6       1.2200      1.00000
      7       2.1065      1.00000
      8       2.8684      1.00782
      9       3.7812     -0.00088
     10       5.4818     -0.00000
     11       5.7060     -0.00000
     12       7.7216     -0.00000
     13       8.1975     -0.00000
     14       8.6826     -0.00000
     15      10.0607      0.00000
     16      11.0076      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8927      1.00000
      2      -5.9537      1.00000
      3      -4.5673      1.00000
      4      -2.6875      1.00000
      5      -0.2817      1.00000
      6       1.2200      1.00000
      7       2.1065      1.00000
      8       2.8684      1.00782
      9       3.7812     -0.00088
     10       5.4818     -0.00000
     11       5.7060     -0.00000
     12       7.7216     -0.00000
     13       8.1974     -0.00000
     14       8.6826     -0.00000
     15       9.9682      0.00000
     16      10.9337      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6501      1.00000
      2      -3.7081      1.00000
      3      -2.3353      1.00000
      4      -1.9167      1.00000
      5      -1.0650      1.00000
      6      -0.5163      1.00000
      7       0.5892      1.00000
      8       2.1867      1.00000
      9       2.5979      1.00001
     10       4.6595     -0.00000
     11       4.8763     -0.00000
     12       7.1642     -0.00000
     13       7.6294     -0.00000
     14       9.7834      0.00000
     15      10.0011      0.00000
     16      10.5044      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6501      1.00000
      2      -3.7081      1.00000
      3      -2.3353      1.00000
      4      -1.9167      1.00000
      5      -1.0650      1.00000
      6      -0.5163      1.00000
      7       0.5892      1.00000
      8       2.1867      1.00000
      9       2.5979      1.00001
     10       4.6595     -0.00000
     11       4.8764     -0.00000
     12       7.1642     -0.00000
     13       7.6294     -0.00000
     14       9.7791      0.00000
     15      10.0011      0.00000
     16      10.5081      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6501      1.00000
      2      -3.7081      1.00000
      3      -2.3353      1.00000
      4      -1.9167      1.00000
      5      -1.0650      1.00000
      6      -0.5163      1.00000
      7       0.5892      1.00000
      8       2.1867      1.00000
      9       2.5979      1.00001
     10       4.6595     -0.00000
     11       4.8763     -0.00000
     12       7.1642     -0.00000
     13       7.6294     -0.00000
     14       9.7798      0.00000
     15       9.9919      0.00000
     16      10.5078      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1197      1.00000
      2      -9.1899      1.00000
      3      -7.8179      1.00000
      4      -5.9396      1.00000
      5      -3.4865      1.00000
      6      -0.7537      1.00000
      7       2.4956      1.00000
      8       5.3122     -0.00000
      9       5.9765     -0.00000
     10       8.4888     -0.00000
     11       8.5523     -0.00000
     12      11.0094      0.00000
     13      11.0415      0.00000
     14      11.5449      0.00000
     15      11.6989      0.00000
     16      12.6361      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1197      1.00000
      2      -9.1899      1.00000
      3      -7.8179      1.00000
      4      -5.9396      1.00000
      5      -3.4865      1.00000
      6      -0.7537      1.00000
      7       2.4956      1.00000
      8       5.3122     -0.00000
      9       5.9765     -0.00000
     10       8.4888     -0.00000
     11       8.5523     -0.00000
     12      11.0069      0.00000
     13      11.0435      0.00000
     14      11.5487      0.00000
     15      11.7408      0.00000
     16      12.5983      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1197      1.00000
      2      -9.1899      1.00000
      3      -7.8179      1.00000
      4      -5.9396      1.00000
      5      -3.4865      1.00000
      6      -0.7537      1.00000
      7       2.4956      1.00000
      8       5.3122     -0.00000
      9       5.9765     -0.00000
     10       8.4888     -0.00000
     11       8.5523     -0.00000
     12      11.0074      0.00000
     13      11.0434      0.00000
     14      11.5514      0.00000
     15      11.7238      0.00000
     16      12.6122      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1281      1.00000
      2      -8.1958      1.00000
      3      -6.8186      1.00000
      4      -4.9352      1.00000
      5      -2.4691      1.00000
      6       0.2365      1.00000
      7       3.4238      0.01792
      8       6.0041     -0.00000
      9       6.7268     -0.00000
     10       7.3083     -0.00000
     11       7.9209     -0.00000
     12       8.9739      0.00000
     13       9.1702      0.00000
     14       9.5894      0.00000
     15       9.8214      0.00000
     16      10.2694      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1281      1.00000
      2      -8.1958      1.00000
      3      -6.8186      1.00000
      4      -4.9352      1.00000
      5      -2.4691      1.00000
      6       0.2365      1.00000
      7       3.4238      0.01791
      8       6.0041     -0.00000
      9       6.7268     -0.00000
     10       7.3083     -0.00000
     11       7.9209     -0.00000
     12       8.9739      0.00000
     13       9.1702      0.00000
     14       9.5913      0.00000
     15       9.8196      0.00000
     16      10.2696      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1281      1.00000
      2      -8.1958      1.00000
      3      -6.8186      1.00000
      4      -4.9352      1.00000
      5      -2.4691      1.00000
      6       0.2365      1.00000
      7       3.4238      0.01791
      8       6.0041     -0.00000
      9       6.7268     -0.00000
     10       7.3083     -0.00000
     11       7.9209     -0.00000
     12       8.9740      0.00000
     13       9.1702      0.00000
     14       9.5896      0.00000
     15       9.8220      0.00000
     16      10.2813      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1281      1.00000
      2      -8.1958      1.00000
      3      -6.8186      1.00000
      4      -4.9352      1.00000
      5      -2.4691      1.00000
      6       0.2365      1.00000
      7       3.4238      0.01791
      8       6.0041     -0.00000
      9       6.7268     -0.00000
     10       7.3083     -0.00000
     11       7.9209     -0.00000
     12       8.9739      0.00000
     13       9.1701      0.00000
     14       9.5900      0.00000
     15       9.8201      0.00000
     16      10.2669      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1281      1.00000
      2      -8.1958      1.00000
      3      -6.8186      1.00000
      4      -4.9352      1.00000
      5      -2.4691      1.00000
      6       0.2365      1.00000
      7       3.4238      0.01791
      8       6.0041     -0.00000
      9       6.7268     -0.00000
     10       7.3083     -0.00000
     11       7.9209     -0.00000
     12       8.9743      0.00000
     13       9.1704      0.00000
     14       9.5905      0.00000
     15       9.8196      0.00000
     16      10.2913      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1281      1.00000
      2      -8.1958      1.00000
      3      -6.8186      1.00000
      4      -4.9352      1.00000
      5      -2.4691      1.00000
      6       0.2365      1.00000
      7       3.4238      0.01792
      8       6.0041     -0.00000
      9       6.7268     -0.00000
     10       7.3083     -0.00000
     11       7.9209     -0.00000
     12       8.9739      0.00000
     13       9.1701      0.00000
     14       9.5895      0.00000
     15       9.8204      0.00000
     16      10.2683      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6385      1.00000
      2      -6.7020      1.00000
      3      -5.3179      1.00000
      4      -3.4330      1.00000
      5      -0.9733      1.00000
      6       1.6263      1.00000
      7       3.2079      0.74762
      8       4.2270     -0.00000
      9       5.1241     -0.00000
     10       5.6140     -0.00000
     11       7.1779     -0.00000
     12       7.5066     -0.00000
     13       8.0418     -0.00000
     14       8.5151     -0.00000
     15       9.0350      0.00000
     16       9.6412      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6385      1.00000
      2      -6.7020      1.00000
      3      -5.3179      1.00000
      4      -3.4330      1.00000
      5      -0.9733      1.00000
      6       1.6263      1.00000
      7       3.2079      0.74762
      8       4.2270     -0.00000
      9       5.1241     -0.00000
     10       5.6140     -0.00000
     11       7.1779     -0.00000
     12       7.5066     -0.00000
     13       8.0416     -0.00000
     14       8.5142     -0.00000
     15       9.0352      0.00000
     16       9.6373      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6385      1.00000
      2      -6.7020      1.00000
      3      -5.3179      1.00000
      4      -3.4330      1.00000
      5      -0.9733      1.00000
      6       1.6263      1.00000
      7       3.2079      0.74760
      8       4.2270     -0.00000
      9       5.1241     -0.00000
     10       5.6140     -0.00000
     11       7.1779     -0.00000
     12       7.5066     -0.00000
     13       8.0415     -0.00000
     14       8.5144     -0.00000
     15       9.0361      0.00000
     16       9.6383      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6385      1.00000
      2      -6.7020      1.00000
      3      -5.3179      1.00000
      4      -3.4330      1.00000
      5      -0.9733      1.00000
      6       1.6263      1.00000
      7       3.2079      0.74762
      8       4.2270     -0.00000
      9       5.1241     -0.00000
     10       5.6140     -0.00000
     11       7.1779     -0.00000
     12       7.5066     -0.00000
     13       8.0416     -0.00000
     14       8.5144     -0.00000
     15       9.0359      0.00000
     16       9.6380      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6385      1.00000
      2      -6.7020      1.00000
      3      -5.3179      1.00000
      4      -3.4330      1.00000
      5      -0.9733      1.00000
      6       1.6263      1.00000
      7       3.2079      0.74760
      8       4.2270     -0.00000
      9       5.1241     -0.00000
     10       5.6140     -0.00000
     11       7.1779     -0.00000
     12       7.5066     -0.00000
     13       8.0416     -0.00000
     14       8.5142     -0.00000
     15       9.0348      0.00000
     16       9.6722      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6385      1.00000
      2      -6.7020      1.00000
      3      -5.3179      1.00000
      4      -3.4330      1.00000
      5      -0.9733      1.00000
      6       1.6263      1.00000
      7       3.2079      0.74762
      8       4.2270     -0.00000
      9       5.1241     -0.00000
     10       5.6140     -0.00000
     11       7.1779     -0.00000
     12       7.5066     -0.00000
     13       8.0415     -0.00000
     14       8.5140     -0.00000
     15       9.0359      0.00000
     16       9.8328      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6468      1.00000
      2      -4.7056      1.00000
      3      -3.3194      1.00000
      4      -1.4714      1.00000
      5      -0.2236      1.00000
      6       0.4723      1.00000
      7       1.3351      1.00000
      8       2.4198      1.00000
      9       3.7926     -0.00068
     10       4.1135     -0.00000
     11       6.2517     -0.00000
     12       6.7071     -0.00000
     13       7.7278     -0.00000
     14       8.4951     -0.00000
     15       9.0089      0.00000
     16       9.6984      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6468      1.00000
      2      -4.7056      1.00000
      3      -3.3194      1.00000
      4      -1.4714      1.00000
      5      -0.2236      1.00000
      6       0.4723      1.00000
      7       1.3351      1.00000
      8       2.4198      1.00000
      9       3.7926     -0.00068
     10       4.1135     -0.00000
     11       6.2517     -0.00000
     12       6.7071     -0.00000
     13       7.7278     -0.00000
     14       8.4653     -0.00000
     15       9.2172      0.00000
     16       9.7251      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6468      1.00000
      2      -4.7056      1.00000
      3      -3.3194      1.00000
      4      -1.4714      1.00000
      5      -0.2236      1.00000
      6       0.4723      1.00000
      7       1.3351      1.00000
      8       2.4198      1.00000
      9       3.7926     -0.00068
     10       4.1135     -0.00000
     11       6.2517     -0.00000
     12       6.7071     -0.00000
     13       7.7318     -0.00000
     14       8.4590     -0.00000
     15       8.9332      0.00000
     16       9.4811      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6468      1.00000
      2      -4.7056      1.00000
      3      -3.3194      1.00000
      4      -1.4714      1.00000
      5      -0.2236      1.00000
      6       0.4723      1.00000
      7       1.3351      1.00000
      8       2.4198      1.00000
      9       3.7926     -0.00068
     10       4.1135     -0.00000
     11       6.2517     -0.00000
     12       6.7071     -0.00000
     13       7.7296     -0.00000
     14       8.4905     -0.00000
     15       8.9326      0.00000
     16       9.6306      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6468      1.00000
      2      -4.7056      1.00000
      3      -3.3194      1.00000
      4      -1.4714      1.00000
      5      -0.2236      1.00000
      6       0.4723      1.00000
      7       1.3351      1.00000
      8       2.4198      1.00000
      9       3.7926     -0.00068
     10       4.1135     -0.00000
     11       6.2517     -0.00000
     12       6.7071     -0.00000
     13       7.7277     -0.00000
     14       8.5710     -0.00000
     15       9.1913      0.00000
     16       9.6242      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6468      1.00000
      2      -4.7056      1.00000
      3      -3.3194      1.00000
      4      -1.4714      1.00000
      5      -0.2236      1.00000
      6       0.4723      1.00000
      7       1.3351      1.00000
      8       2.4198      1.00000
      9       3.7926     -0.00068
     10       4.1135     -0.00000
     11       6.2517     -0.00000
     12       6.7071     -0.00000
     13       7.7285     -0.00000
     14       8.4592     -0.00000
     15       8.9353      0.00000
     16       9.4326      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1683      1.00000
      2      -3.1392      1.00000
      3      -2.2275      1.00000
      4      -2.2142      1.00000
      5      -1.0783      1.00000
      6      -0.6821      1.00000
      7       0.8434      1.00000
      8       1.6020      1.00000
      9       3.5855     -0.02399
     10       3.7330     -0.00252
     11       5.8351     -0.00000
     12       6.2189     -0.00000
     13       7.3993     -0.00000
     14       8.1793     -0.00000
     15       9.0076      0.00000
     16       9.3654      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1683      1.00000
      2      -3.1392      1.00000
      3      -2.2275      1.00000
      4      -2.2142      1.00000
      5      -1.0783      1.00000
      6      -0.6821      1.00000
      7       0.8434      1.00000
      8       1.6020      1.00000
      9       3.5855     -0.02399
     10       3.7330     -0.00252
     11       5.8351     -0.00000
     12       6.2189     -0.00000
     13       7.3994     -0.00000
     14       8.1792     -0.00000
     15       9.0002      0.00000
     16       9.2891      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1683      1.00000
      2      -3.1392      1.00000
      3      -2.2275      1.00000
      4      -2.2142      1.00000
      5      -1.0783      1.00000
      6      -0.6821      1.00000
      7       0.8434      1.00000
      8       1.6020      1.00000
      9       3.5855     -0.02399
     10       3.7330     -0.00252
     11       5.8351     -0.00000
     12       6.2189     -0.00000
     13       7.3994     -0.00000
     14       8.1792     -0.00000
     15       9.0006      0.00000
     16       9.2994      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8868      1.00000
      2      -6.9513      1.00000
      3      -5.5682      1.00000
      4      -3.6830      1.00000
      5      -1.2166      1.00000
      6       1.4361      1.00000
      7       4.3264     -0.00000
      8       5.4881     -0.00000
      9       5.8761     -0.00000
     10       6.4994     -0.00000
     11       6.7954     -0.00000
     12       7.3093     -0.00000
     13       7.7823     -0.00000
     14       7.8905     -0.00000
     15       8.0272     -0.00000
     16       9.4860      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8868      1.00000
      2      -6.9513      1.00000
      3      -5.5682      1.00000
      4      -3.6830      1.00000
      5      -1.2166      1.00000
      6       1.4361      1.00000
      7       4.3264     -0.00000
      8       5.4881     -0.00000
      9       5.8761     -0.00000
     10       6.4994     -0.00000
     11       6.7953     -0.00000
     12       7.3093     -0.00000
     13       7.7824     -0.00000
     14       7.8903     -0.00000
     15       8.0272     -0.00000
     16       9.6471      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8868      1.00000
      2      -6.9513      1.00000
      3      -5.5682      1.00000
      4      -3.6830      1.00000
      5      -1.2166      1.00000
      6       1.4361      1.00000
      7       4.3264     -0.00000
      8       5.4881     -0.00000
      9       5.8761     -0.00000
     10       6.4994     -0.00000
     11       6.7954     -0.00000
     12       7.3093     -0.00000
     13       7.7825     -0.00000
     14       7.8906     -0.00000
     15       8.0273     -0.00000
     16       9.5054      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1444      1.00000
      2      -5.2051      1.00000
      3      -3.8171      1.00000
      4      -1.9462      1.00000
      5       0.4327      1.00000
      6       1.9464      1.00000
      7       2.7851      1.00162
      8       3.5245     -0.03512
      9       4.4443     -0.00000
     10       4.6346     -0.00000
     11       5.5011     -0.00000
     12       6.0797     -0.00000
     13       6.6399     -0.00000
     14       7.1743     -0.00000
     15       8.6178     -0.00000
     16       8.9822      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1444      1.00000
      2      -5.2051      1.00000
      3      -3.8171      1.00000
      4      -1.9462      1.00000
      5       0.4327      1.00000
      6       1.9464      1.00000
      7       2.7851      1.00162
      8       3.5245     -0.03512
      9       4.4443     -0.00000
     10       4.6346     -0.00000
     11       5.5011     -0.00000
     12       6.0797     -0.00000
     13       6.6400     -0.00000
     14       7.1703     -0.00000
     15       8.5088     -0.00000
     16       8.8903      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1444      1.00000
      2      -5.2051      1.00000
      3      -3.8171      1.00000
      4      -1.9462      1.00000
      5       0.4327      1.00000
      6       1.9464      1.00000
      7       2.7851      1.00162
      8       3.5245     -0.03512
      9       4.4443     -0.00000
     10       4.6346     -0.00000
     11       5.5011     -0.00000
     12       6.0797     -0.00000
     13       6.6399     -0.00000
     14       7.1703     -0.00000
     15       8.4854     -0.00000
     16       8.8287      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1444      1.00000
      2      -5.2051      1.00000
      3      -3.8171      1.00000
      4      -1.9462      1.00000
      5       0.4327      1.00000
      6       1.9464      1.00000
      7       2.7851      1.00162
      8       3.5245     -0.03512
      9       4.4443     -0.00000
     10       4.6346     -0.00000
     11       5.5011     -0.00000
     12       6.0797     -0.00000
     13       6.6398     -0.00000
     14       7.1718     -0.00000
     15       8.5368     -0.00000
     16       8.8791      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1444      1.00000
      2      -5.2051      1.00000
      3      -3.8171      1.00000
      4      -1.9462      1.00000
      5       0.4327      1.00000
      6       1.9464      1.00000
      7       2.7851      1.00162
      8       3.5245     -0.03512
      9       4.4443     -0.00000
     10       4.6346     -0.00000
     11       5.5011     -0.00000
     12       6.0797     -0.00000
     13       6.6399     -0.00000
     14       7.1708     -0.00000
     15       8.4798     -0.00000
     16       9.0001      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1444      1.00000
      2      -5.2051      1.00000
      3      -3.8171      1.00000
      4      -1.9462      1.00000
      5       0.4327      1.00000
      6       1.9464      1.00000
      7       2.7851      1.00162
      8       3.5245     -0.03512
      9       4.4443     -0.00000
     10       4.6346     -0.00000
     11       5.5011     -0.00000
     12       6.0797     -0.00000
     13       6.6398     -0.00000
     14       7.1704     -0.00000
     15       8.6890     -0.00000
     16       9.1855      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8976      1.00000
      2      -2.9605      1.00000
      3      -1.5931      1.00000
      4      -1.1654      1.00000
      5      -0.3324      1.00000
      6       0.2007      1.00000
      7       1.3156      1.00000
      8       2.8111      1.00278
      9       3.1890      0.81204
     10       4.1147     -0.00000
     11       4.8254     -0.00000
     12       5.6178     -0.00000
     13       5.8898     -0.00000
     14       6.7858     -0.00000
     15       7.9337     -0.00000
     16       8.3352     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8976      1.00000
      2      -2.9605      1.00000
      3      -1.5931      1.00000
      4      -1.1654      1.00000
      5      -0.3324      1.00000
      6       0.2007      1.00000
      7       1.3156      1.00000
      8       2.8111      1.00278
      9       3.1890      0.81204
     10       4.1147     -0.00000
     11       4.8254     -0.00000
     12       5.6178     -0.00000
     13       5.8898     -0.00000
     14       6.7857     -0.00000
     15       7.9420     -0.00000
     16       8.3680     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8976      1.00000
      2      -2.9605      1.00000
      3      -1.5931      1.00000
      4      -1.1654      1.00000
      5      -0.3324      1.00000
      6       0.2007      1.00000
      7       1.3156      1.00000
      8       2.8111      1.00278
      9       3.1890      0.81205
     10       4.1147     -0.00000
     11       4.8254     -0.00000
     12       5.6178     -0.00000
     13       5.8898     -0.00000
     14       6.7858     -0.00000
     15       7.9266     -0.00000
     16       8.4002     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8976      1.00000
      2      -2.9605      1.00000
      3      -1.5931      1.00000
      4      -1.1654      1.00000
      5      -0.3324      1.00000
      6       0.2007      1.00000
      7       1.3156      1.00000
      8       2.8111      1.00278
      9       3.1890      0.81204
     10       4.1147     -0.00000
     11       4.8254     -0.00000
     12       5.6178     -0.00000
     13       5.8898     -0.00000
     14       6.7857     -0.00000
     15       7.9361     -0.00000
     16       8.3555     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8976      1.00000
      2      -2.9605      1.00000
      3      -1.5931      1.00000
      4      -1.1654      1.00000
      5      -0.3324      1.00000
      6       0.2007      1.00000
      7       1.3156      1.00000
      8       2.8111      1.00278
      9       3.1890      0.81205
     10       4.1147     -0.00000
     11       4.8254     -0.00000
     12       5.6178     -0.00000
     13       5.8898     -0.00000
     14       6.7857     -0.00000
     15       8.0373     -0.00000
     16       8.2938     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8976      1.00000
      2      -2.9605      1.00000
      3      -1.5931      1.00000
      4      -1.1654      1.00000
      5      -0.3324      1.00000
      6       0.2007      1.00000
      7       1.3156      1.00000
      8       2.8111      1.00278
      9       3.1890      0.81203
     10       4.1147     -0.00000
     11       4.8254     -0.00000
     12       5.6178     -0.00000
     13       5.8898     -0.00000
     14       6.7858     -0.00000
     15       7.9330     -0.00000
     16       8.4222     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1457      1.00000
      2      -3.2085      1.00000
      3      -1.8294      1.00000
      4      -0.0402      1.00000
      5       1.2472      1.00000
      6       1.2582      1.00000
      7       1.7559      1.00000
      8       2.1817      1.00000
      9       2.9210      1.01668
     10       3.4421     -0.00488
     11       4.2062     -0.00000
     12       5.3053     -0.00000
     13       5.3734     -0.00000
     14       6.0375     -0.00000
     15       7.8698     -0.00000
     16       8.1730     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1457      1.00000
      2      -3.2085      1.00000
      3      -1.8294      1.00000
      4      -0.0402      1.00000
      5       1.2472      1.00000
      6       1.2582      1.00000
      7       1.7559      1.00000
      8       2.1817      1.00000
      9       2.9210      1.01668
     10       3.4421     -0.00487
     11       4.2062     -0.00000
     12       5.3053     -0.00000
     13       5.3734     -0.00000
     14       6.0375     -0.00000
     15       7.8949     -0.00000
     16       7.9308     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1457      1.00000
      2      -3.2085      1.00000
      3      -1.8294      1.00000
      4      -0.0402      1.00000
      5       1.2472      1.00000
      6       1.2582      1.00000
      7       1.7559      1.00000
      8       2.1817      1.00000
      9       2.9210      1.01668
     10       3.4421     -0.00487
     11       4.2062     -0.00000
     12       5.3053     -0.00000
     13       5.3734     -0.00000
     14       6.0375     -0.00000
     15       7.8971     -0.00000
     16       7.9554     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6679      1.00000
      2      -1.6364      1.00000
      3      -0.7532      1.00000
      4      -0.7260      1.00000
      5       0.3715      1.00000
      6       0.7439      1.00000
      7       1.0468      1.00000
      8       1.7834      1.00000
      9       2.3358      1.00000
     10       2.6000      1.00001
     11       3.9185     -0.00002
     12       5.2059     -0.00000
     13       5.4249     -0.00000
     14       5.6181     -0.00000
     15       7.3059     -0.00000
     16       7.6352     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6679      1.00000
      2      -1.6364      1.00000
      3      -0.7532      1.00000
      4      -0.7260      1.00000
      5       0.3715      1.00000
      6       0.7439      1.00000
      7       1.0468      1.00000
      8       1.7834      1.00000
      9       2.3358      1.00000
     10       2.6000      1.00001
     11       3.9185     -0.00002
     12       5.2060     -0.00000
     13       5.4249     -0.00000
     14       5.6181     -0.00000
     15       7.3175     -0.00000
     16       7.6981     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6679      1.00000
      2      -1.6364      1.00000
      3      -0.7532      1.00000
      4      -0.7260      1.00000
      5       0.3715      1.00000
      6       0.7439      1.00000
      7       1.0468      1.00000
      8       1.7834      1.00000
      9       2.3358      1.00000
     10       2.6000      1.00001
     11       3.9185     -0.00002
     12       5.2059     -0.00000
     13       5.4249     -0.00000
     14       5.6181     -0.00000
     15       7.3056     -0.00000
     16       7.6655     -0.00000
 Fermi energy:         3.2694620759

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8630      1.00000
      2      -9.9349      1.00000
      3      -8.5668      1.00000
      4      -6.6936      1.00000
      5      -4.2553      1.00000
      6      -1.5049      1.00000
      7       1.7450      1.00000
      8       4.6691     -0.00000
      9       5.3568     -0.00000
     10       7.9092     -0.00000
     11       8.0020     -0.00000
     12      11.8874      0.00000
     13      12.2020      0.00000
     14      16.0958      0.00000
     15      16.2194      0.00000
     16      16.5802      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6152      1.00000
      2      -9.6866      1.00000
      3      -8.3172      1.00000
      4      -6.4422      1.00000
      5      -3.9985      1.00000
      6      -1.2540      1.00000
      7       1.9993      1.00000
      8       4.8870     -0.00000
      9       5.5644     -0.00000
     10       8.1088     -0.00000
     11       8.1978     -0.00000
     12      12.0262      0.00000
     13      12.3041      0.00000
     14      12.8435      0.00000
     15      13.6096      0.00000
     16      14.4035      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6152      1.00000
      2      -9.6866      1.00000
      3      -8.3172      1.00000
      4      -6.4422      1.00000
      5      -3.9985      1.00000
      6      -1.2540      1.00000
      7       1.9993      1.00000
      8       4.8870     -0.00000
      9       5.5644     -0.00000
     10       8.1088     -0.00000
     11       8.1978     -0.00000
     12      12.0262      0.00000
     13      12.3041      0.00000
     14      12.8435      0.00000
     15      13.6086      0.00000
     16      14.3317      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6152      1.00000
      2      -9.6866      1.00000
      3      -8.3172      1.00000
      4      -6.4422      1.00000
      5      -3.9985      1.00000
      6      -1.2540      1.00000
      7       1.9993      1.00000
      8       4.8870     -0.00000
      9       5.5644     -0.00000
     10       8.1088     -0.00000
     11       8.1978     -0.00000
     12      12.0262      0.00000
     13      12.3040      0.00000
     14      12.8435      0.00000
     15      13.6091      0.00000
     16      14.3448      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8719      1.00000
      2      -8.9415      1.00000
      3      -7.5682      1.00000
      4      -5.6883      1.00000
      5      -3.2312      1.00000
      6      -0.5048      1.00000
      7       2.7357      1.00052
      8       5.5119     -0.00000
      9       6.1784     -0.00000
     10       8.3973     -0.00000
     11       8.7446      0.00000
     12       9.2865      0.00000
     13       9.7391      0.00000
     14      10.8129      0.00000
     15      12.3117      0.00000
     16      12.7133      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8719      1.00000
      2      -8.9415      1.00000
      3      -7.5682      1.00000
      4      -5.6883      1.00000
      5      -3.2312      1.00000
      6      -0.5048      1.00000
      7       2.7357      1.00052
      8       5.5119     -0.00000
      9       6.1784     -0.00000
     10       8.3973     -0.00000
     11       8.7446      0.00000
     12       9.2865      0.00000
     13       9.7391      0.00000
     14      10.8129      0.00000
     15      12.3080      0.00000
     16      12.6330      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8719      1.00000
      2      -8.9415      1.00000
      3      -7.5682      1.00000
      4      -5.6883      1.00000
      5      -3.2312      1.00000
      6      -0.5048      1.00000
      7       2.7357      1.00052
      8       5.5119     -0.00000
      9       6.1784     -0.00000
     10       8.3973     -0.00000
     11       8.7446      0.00000
     12       9.2865      0.00000
     13       9.7391      0.00000
     14      10.8129      0.00000
     15      12.3105      0.00000
     16      12.6306      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6320      1.00000
      2      -7.6982      1.00000
      3      -6.3185      1.00000
      4      -4.4335      1.00000
      5      -1.9649      1.00000
      6       0.7183      1.00000
      7       3.7486     -0.00183
      8       5.0375     -0.00000
      9       5.9707     -0.00000
     10       6.7165     -0.00000
     11       7.1837     -0.00000
     12       7.3329     -0.00000
     13       8.8209      0.00000
     14       9.7185      0.00000
     15       9.9626      0.00000
     16      10.8747      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6320      1.00000
      2      -7.6982      1.00000
      3      -6.3185      1.00000
      4      -4.4335      1.00000
      5      -1.9649      1.00000
      6       0.7183      1.00000
      7       3.7486     -0.00183
      8       5.0375     -0.00000
      9       5.9707     -0.00000
     10       6.7165     -0.00000
     11       7.1837     -0.00000
     12       7.3329     -0.00000
     13       8.8209      0.00000
     14       9.7186      0.00000
     15       9.9628      0.00000
     16      10.8694      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6320      1.00000
      2      -7.6982      1.00000
      3      -6.3185      1.00000
      4      -4.4335      1.00000
      5      -1.9649      1.00000
      6       0.7183      1.00000
      7       3.7486     -0.00183
      8       5.0375     -0.00000
      9       5.9707     -0.00000
     10       6.7165     -0.00000
     11       7.1837     -0.00000
     12       7.3329     -0.00000
     13       8.8209      0.00000
     14       9.7188      0.00000
     15       9.9627      0.00000
     16      10.8700      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8927      1.00000
      2      -5.9537      1.00000
      3      -4.5673      1.00000
      4      -2.6875      1.00000
      5      -0.2817      1.00000
      6       1.2200      1.00000
      7       2.1065      1.00000
      8       2.8684      1.00782
      9       3.7812     -0.00088
     10       5.4818     -0.00000
     11       5.7060     -0.00000
     12       7.7216     -0.00000
     13       8.1974     -0.00000
     14       8.6826     -0.00000
     15       9.9683      0.00000
     16      10.9380      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8927      1.00000
      2      -5.9537      1.00000
      3      -4.5673      1.00000
      4      -2.6875      1.00000
      5      -0.2817      1.00000
      6       1.2200      1.00000
      7       2.1065      1.00000
      8       2.8684      1.00782
      9       3.7812     -0.00088
     10       5.4818     -0.00000
     11       5.7060     -0.00000
     12       7.7216     -0.00000
     13       8.1974     -0.00000
     14       8.6826     -0.00000
     15       9.9691      0.00000
     16      10.9590      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8927      1.00000
      2      -5.9537      1.00000
      3      -4.5673      1.00000
      4      -2.6875      1.00000
      5      -0.2817      1.00000
      6       1.2200      1.00000
      7       2.1065      1.00000
      8       2.8684      1.00782
      9       3.7812     -0.00088
     10       5.4818     -0.00000
     11       5.7060     -0.00000
     12       7.7216     -0.00000
     13       8.1974     -0.00000
     14       8.6827     -0.00000
     15       9.9689      0.00000
     16      10.9542      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6501      1.00000
      2      -3.7081      1.00000
      3      -2.3353      1.00000
      4      -1.9167      1.00000
      5      -1.0650      1.00000
      6      -0.5163      1.00000
      7       0.5892      1.00000
      8       2.1867      1.00000
      9       2.5979      1.00001
     10       4.6595     -0.00000
     11       4.8763     -0.00000
     12       7.1642     -0.00000
     13       7.6293     -0.00000
     14       9.7797      0.00000
     15      10.0077      0.00000
     16      10.5065      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6501      1.00000
      2      -3.7081      1.00000
      3      -2.3353      1.00000
      4      -1.9167      1.00000
      5      -1.0650      1.00000
      6      -0.5163      1.00000
      7       0.5892      1.00000
      8       2.1867      1.00000
      9       2.5979      1.00001
     10       4.6595     -0.00000
     11       4.8763     -0.00000
     12       7.1642     -0.00000
     13       7.6294     -0.00000
     14       9.8145      0.00000
     15      10.0513      0.00000
     16      10.4781      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6501      1.00000
      2      -3.7081      1.00000
      3      -2.3353      1.00000
      4      -1.9167      1.00000
      5      -1.0650      1.00000
      6      -0.5163      1.00000
      7       0.5892      1.00000
      8       2.1867      1.00000
      9       2.5979      1.00001
     10       4.6595     -0.00000
     11       4.8763     -0.00000
     12       7.1642     -0.00000
     13       7.6293     -0.00000
     14       9.7814      0.00000
     15       9.9934      0.00000
     16      10.5056      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1197      1.00000
      2      -9.1899      1.00000
      3      -7.8179      1.00000
      4      -5.9396      1.00000
      5      -3.4865      1.00000
      6      -0.7537      1.00000
      7       2.4956      1.00000
      8       5.3122     -0.00000
      9       5.9765     -0.00000
     10       8.4888     -0.00000
     11       8.5523     -0.00000
     12      11.0072      0.00000
     13      11.0450      0.00000
     14      11.5509      0.00000
     15      11.7412      0.00000
     16      12.5864      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1197      1.00000
      2      -9.1899      1.00000
      3      -7.8179      1.00000
      4      -5.9396      1.00000
      5      -3.4865      1.00000
      6      -0.7537      1.00000
      7       2.4956      1.00000
      8       5.3122     -0.00000
      9       5.9765     -0.00000
     10       8.4888     -0.00000
     11       8.5523     -0.00000
     12      11.0065      0.00000
     13      11.0428      0.00000
     14      11.5526      0.00000
     15      11.6927      0.00000
     16      12.5938      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1197      1.00000
      2      -9.1899      1.00000
      3      -7.8179      1.00000
      4      -5.9396      1.00000
      5      -3.4865      1.00000
      6      -0.7537      1.00000
      7       2.4956      1.00000
      8       5.3122     -0.00000
      9       5.9765     -0.00000
     10       8.4888     -0.00000
     11       8.5523     -0.00000
     12      11.0069      0.00000
     13      11.0430      0.00000
     14      11.5487      0.00000
     15      11.7274      0.00000
     16      12.5815      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1281      1.00000
      2      -8.1958      1.00000
      3      -6.8186      1.00000
      4      -4.9352      1.00000
      5      -2.4691      1.00000
      6       0.2365      1.00000
      7       3.4238      0.01793
      8       6.0041     -0.00000
      9       6.7268     -0.00000
     10       7.3083     -0.00000
     11       7.9209     -0.00000
     12       8.9740      0.00000
     13       9.1704      0.00000
     14       9.5896      0.00000
     15       9.8197      0.00000
     16      10.3568      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1281      1.00000
      2      -8.1958      1.00000
      3      -6.8186      1.00000
      4      -4.9352      1.00000
      5      -2.4691      1.00000
      6       0.2365      1.00000
      7       3.4238      0.01793
      8       6.0041     -0.00000
      9       6.7268     -0.00000
     10       7.3083     -0.00000
     11       7.9209     -0.00000
     12       8.9744      0.00000
     13       9.1720      0.00000
     14       9.5903      0.00000
     15       9.8243      0.00000
     16      10.3552      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1281      1.00000
      2      -8.1958      1.00000
      3      -6.8186      1.00000
      4      -4.9352      1.00000
      5      -2.4691      1.00000
      6       0.2365      1.00000
      7       3.4238      0.01793
      8       6.0041     -0.00000
      9       6.7268     -0.00000
     10       7.3083     -0.00000
     11       7.9209     -0.00000
     12       8.9740      0.00000
     13       9.1706      0.00000
     14       9.5901      0.00000
     15       9.8203      0.00000
     16      10.2862      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1281      1.00000
      2      -8.1958      1.00000
      3      -6.8186      1.00000
      4      -4.9352      1.00000
      5      -2.4691      1.00000
      6       0.2365      1.00000
      7       3.4238      0.01793
      8       6.0041     -0.00000
      9       6.7268     -0.00000
     10       7.3083     -0.00000
     11       7.9209     -0.00000
     12       8.9739      0.00000
     13       9.1705      0.00000
     14       9.5896      0.00000
     15       9.8202      0.00000
     16      10.2723      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1281      1.00000
      2      -8.1958      1.00000
      3      -6.8186      1.00000
      4      -4.9352      1.00000
      5      -2.4691      1.00000
      6       0.2365      1.00000
      7       3.4238      0.01793
      8       6.0041     -0.00000
      9       6.7268     -0.00000
     10       7.3083     -0.00000
     11       7.9209     -0.00000
     12       8.9739      0.00000
     13       9.1701      0.00000
     14       9.5893      0.00000
     15       9.8205      0.00000
     16      10.2652      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1281      1.00000
      2      -8.1958      1.00000
      3      -6.8186      1.00000
      4      -4.9352      1.00000
      5      -2.4691      1.00000
      6       0.2365      1.00000
      7       3.4238      0.01793
      8       6.0041     -0.00000
      9       6.7268     -0.00000
     10       7.3083     -0.00000
     11       7.9209     -0.00000
     12       8.9739      0.00000
     13       9.1701      0.00000
     14       9.5893      0.00000
     15       9.8199      0.00000
     16      10.2697      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6385      1.00000
      2      -6.7020      1.00000
      3      -5.3179      1.00000
      4      -3.4330      1.00000
      5      -0.9733      1.00000
      6       1.6263      1.00000
      7       3.2079      0.74764
      8       4.2270     -0.00000
      9       5.1241     -0.00000
     10       5.6140     -0.00000
     11       7.1779     -0.00000
     12       7.5066     -0.00000
     13       8.0416     -0.00000
     14       8.5142     -0.00000
     15       9.0349      0.00000
     16       9.6409      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6385      1.00000
      2      -6.7020      1.00000
      3      -5.3179      1.00000
      4      -3.4330      1.00000
      5      -0.9733      1.00000
      6       1.6263      1.00000
      7       3.2079      0.74765
      8       4.2270     -0.00000
      9       5.1241     -0.00000
     10       5.6140     -0.00000
     11       7.1779     -0.00000
     12       7.5066     -0.00000
     13       8.0415     -0.00000
     14       8.5145     -0.00000
     15       9.0349      0.00000
     16       9.6873      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6385      1.00000
      2      -6.7020      1.00000
      3      -5.3179      1.00000
      4      -3.4330      1.00000
      5      -0.9733      1.00000
      6       1.6263      1.00000
      7       3.2079      0.74765
      8       4.2270     -0.00000
      9       5.1241     -0.00000
     10       5.6140     -0.00000
     11       7.1779     -0.00000
     12       7.5066     -0.00000
     13       8.0415     -0.00000
     14       8.5148     -0.00000
     15       9.0350      0.00000
     16       9.6377      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6385      1.00000
      2      -6.7020      1.00000
      3      -5.3179      1.00000
      4      -3.4330      1.00000
      5      -0.9733      1.00000
      6       1.6263      1.00000
      7       3.2079      0.74765
      8       4.2270     -0.00000
      9       5.1241     -0.00000
     10       5.6140     -0.00000
     11       7.1779     -0.00000
     12       7.5066     -0.00000
     13       8.0415     -0.00000
     14       8.5133     -0.00000
     15       9.0384      0.00000
     16       9.7929      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6385      1.00000
      2      -6.7020      1.00000
      3      -5.3179      1.00000
      4      -3.4330      1.00000
      5      -0.9733      1.00000
      6       1.6263      1.00000
      7       3.2079      0.74765
      8       4.2270     -0.00000
      9       5.1241     -0.00000
     10       5.6140     -0.00000
     11       7.1779     -0.00000
     12       7.5066     -0.00000
     13       8.0415     -0.00000
     14       8.5141     -0.00000
     15       9.0354      0.00000
     16       9.6457      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6385      1.00000
      2      -6.7020      1.00000
      3      -5.3179      1.00000
      4      -3.4330      1.00000
      5      -0.9733      1.00000
      6       1.6263      1.00000
      7       3.2079      0.74765
      8       4.2270     -0.00000
      9       5.1241     -0.00000
     10       5.6140     -0.00000
     11       7.1779     -0.00000
     12       7.5066     -0.00000
     13       8.0416     -0.00000
     14       8.5157     -0.00000
     15       9.0349      0.00000
     16       9.6491      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6468      1.00000
      2      -4.7056      1.00000
      3      -3.3194      1.00000
      4      -1.4714      1.00000
      5      -0.2236      1.00000
      6       0.4723      1.00000
      7       1.3351      1.00000
      8       2.4198      1.00000
      9       3.7926     -0.00068
     10       4.1135     -0.00000
     11       6.2517     -0.00000
     12       6.7071     -0.00000
     13       7.7277     -0.00000
     14       8.5073     -0.00000
     15       8.9864      0.00000
     16       9.6403      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6468      1.00000
      2      -4.7056      1.00000
      3      -3.3194      1.00000
      4      -1.4714      1.00000
      5      -0.2236      1.00000
      6       0.4723      1.00000
      7       1.3351      1.00000
      8       2.4198      1.00000
      9       3.7926     -0.00068
     10       4.1135     -0.00000
     11       6.2517     -0.00000
     12       6.7071     -0.00000
     13       7.7283     -0.00000
     14       8.4666     -0.00000
     15       8.9631      0.00000
     16       9.7060      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6468      1.00000
      2      -4.7056      1.00000
      3      -3.3194      1.00000
      4      -1.4714      1.00000
      5      -0.2236      1.00000
      6       0.4723      1.00000
      7       1.3351      1.00000
      8       2.4198      1.00000
      9       3.7926     -0.00068
     10       4.1135     -0.00000
     11       6.2517     -0.00000
     12       6.7071     -0.00000
     13       7.7277     -0.00000
     14       8.4611     -0.00000
     15       8.9513      0.00000
     16       9.4674      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6468      1.00000
      2      -4.7056      1.00000
      3      -3.3194      1.00000
      4      -1.4714      1.00000
      5      -0.2236      1.00000
      6       0.4723      1.00000
      7       1.3351      1.00000
      8       2.4198      1.00000
      9       3.7926     -0.00068
     10       4.1135     -0.00000
     11       6.2517     -0.00000
     12       6.7071     -0.00000
     13       7.7278     -0.00000
     14       8.4585     -0.00000
     15       9.0079      0.00000
     16       9.4179      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6468      1.00000
      2      -4.7056      1.00000
      3      -3.3194      1.00000
      4      -1.4714      1.00000
      5      -0.2236      1.00000
      6       0.4723      1.00000
      7       1.3351      1.00000
      8       2.4198      1.00000
      9       3.7926     -0.00068
     10       4.1135     -0.00000
     11       6.2517     -0.00000
     12       6.7071     -0.00000
     13       7.7310     -0.00000
     14       8.4585     -0.00000
     15       8.9574      0.00000
     16       9.5708      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6468      1.00000
      2      -4.7056      1.00000
      3      -3.3194      1.00000
      4      -1.4714      1.00000
      5      -0.2236      1.00000
      6       0.4723      1.00000
      7       1.3351      1.00000
      8       2.4198      1.00000
      9       3.7926     -0.00068
     10       4.1135     -0.00000
     11       6.2517     -0.00000
     12       6.7071     -0.00000
     13       7.7278     -0.00000
     14       8.4603     -0.00000
     15       8.9378      0.00000
     16       9.6945      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1683      1.00000
      2      -3.1392      1.00000
      3      -2.2275      1.00000
      4      -2.2142      1.00000
      5      -1.0783      1.00000
      6      -0.6821      1.00000
      7       0.8434      1.00000
      8       1.6020      1.00000
      9       3.5855     -0.02399
     10       3.7330     -0.00252
     11       5.8351     -0.00000
     12       6.2189     -0.00000
     13       7.3993     -0.00000
     14       8.1793     -0.00000
     15       9.0092      0.00000
     16       9.2970      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1683      1.00000
      2      -3.1392      1.00000
      3      -2.2275      1.00000
      4      -2.2142      1.00000
      5      -1.0783      1.00000
      6      -0.6821      1.00000
      7       0.8434      1.00000
      8       1.6020      1.00000
      9       3.5855     -0.02400
     10       3.7330     -0.00252
     11       5.8351     -0.00000
     12       6.2189     -0.00000
     13       7.3994     -0.00000
     14       8.1791     -0.00000
     15       9.0002      0.00000
     16       9.2911      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1683      1.00000
      2      -3.1392      1.00000
      3      -2.2275      1.00000
      4      -2.2142      1.00000
      5      -1.0783      1.00000
      6      -0.6821      1.00000
      7       0.8434      1.00000
      8       1.6020      1.00000
      9       3.5855     -0.02399
     10       3.7330     -0.00252
     11       5.8351     -0.00000
     12       6.2189     -0.00000
     13       7.3994     -0.00000
     14       8.1792     -0.00000
     15       9.0000      0.00000
     16       9.2876      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8868      1.00000
      2      -6.9513      1.00000
      3      -5.5682      1.00000
      4      -3.6830      1.00000
      5      -1.2166      1.00000
      6       1.4361      1.00000
      7       4.3264     -0.00000
      8       5.4881     -0.00000
      9       5.8761     -0.00000
     10       6.4994     -0.00000
     11       6.7953     -0.00000
     12       7.3093     -0.00000
     13       7.7824     -0.00000
     14       7.8904     -0.00000
     15       8.0276     -0.00000
     16       9.8638      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8868      1.00000
      2      -6.9513      1.00000
      3      -5.5682      1.00000
      4      -3.6830      1.00000
      5      -1.2166      1.00000
      6       1.4361      1.00000
      7       4.3264     -0.00000
      8       5.4881     -0.00000
      9       5.8761     -0.00000
     10       6.4994     -0.00000
     11       6.7953     -0.00000
     12       7.3093     -0.00000
     13       7.7821     -0.00000
     14       7.8904     -0.00000
     15       8.0273     -0.00000
     16       9.7637      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8868      1.00000
      2      -6.9513      1.00000
      3      -5.5682      1.00000
      4      -3.6830      1.00000
      5      -1.2166      1.00000
      6       1.4361      1.00000
      7       4.3264     -0.00000
      8       5.4881     -0.00000
      9       5.8761     -0.00000
     10       6.4994     -0.00000
     11       6.7953     -0.00000
     12       7.3093     -0.00000
     13       7.7821     -0.00000
     14       7.8903     -0.00000
     15       8.0273     -0.00000
     16       9.5394      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1444      1.00000
      2      -5.2051      1.00000
      3      -3.8171      1.00000
      4      -1.9462      1.00000
      5       0.4327      1.00000
      6       1.9464      1.00000
      7       2.7851      1.00162
      8       3.5245     -0.03512
      9       4.4443     -0.00000
     10       4.6346     -0.00000
     11       5.5011     -0.00000
     12       6.0797     -0.00000
     13       6.6400     -0.00000
     14       7.1703     -0.00000
     15       8.4772     -0.00000
     16       8.8670      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1444      1.00000
      2      -5.2051      1.00000
      3      -3.8171      1.00000
      4      -1.9462      1.00000
      5       0.4327      1.00000
      6       1.9464      1.00000
      7       2.7851      1.00162
      8       3.5245     -0.03512
      9       4.4443     -0.00000
     10       4.6346     -0.00000
     11       5.5011     -0.00000
     12       6.0797     -0.00000
     13       6.6398     -0.00000
     14       7.1704     -0.00000
     15       8.6125     -0.00000
     16       9.1931      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1444      1.00000
      2      -5.2051      1.00000
      3      -3.8171      1.00000
      4      -1.9462      1.00000
      5       0.4327      1.00000
      6       1.9464      1.00000
      7       2.7851      1.00162
      8       3.5245     -0.03512
      9       4.4443     -0.00000
     10       4.6346     -0.00000
     11       5.5011     -0.00000
     12       6.0797     -0.00000
     13       6.6399     -0.00000
     14       7.1704     -0.00000
     15       8.6311     -0.00000
     16       9.0942      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1444      1.00000
      2      -5.2051      1.00000
      3      -3.8171      1.00000
      4      -1.9462      1.00000
      5       0.4327      1.00000
      6       1.9464      1.00000
      7       2.7851      1.00162
      8       3.5245     -0.03512
      9       4.4443     -0.00000
     10       4.6346     -0.00000
     11       5.5011     -0.00000
     12       6.0797     -0.00000
     13       6.6401     -0.00000
     14       7.1703     -0.00000
     15       8.4808     -0.00000
     16       8.8433      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1444      1.00000
      2      -5.2051      1.00000
      3      -3.8171      1.00000
      4      -1.9462      1.00000
      5       0.4327      1.00000
      6       1.9464      1.00000
      7       2.7851      1.00162
      8       3.5245     -0.03512
      9       4.4443     -0.00000
     10       4.6346     -0.00000
     11       5.5011     -0.00000
     12       6.0797     -0.00000
     13       6.6401     -0.00000
     14       7.1708     -0.00000
     15       8.4857     -0.00000
     16       9.0481      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1444      1.00000
      2      -5.2051      1.00000
      3      -3.8171      1.00000
      4      -1.9462      1.00000
      5       0.4327      1.00000
      6       1.9464      1.00000
      7       2.7851      1.00162
      8       3.5245     -0.03512
      9       4.4443     -0.00000
     10       4.6346     -0.00000
     11       5.5011     -0.00000
     12       6.0797     -0.00000
     13       6.6398     -0.00000
     14       7.1704     -0.00000
     15       8.8281      0.00000
     16       9.2324      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8976      1.00000
      2      -2.9605      1.00000
      3      -1.5931      1.00000
      4      -1.1654      1.00000
      5      -0.3324      1.00000
      6       0.2007      1.00000
      7       1.3156      1.00000
      8       2.8111      1.00278
      9       3.1890      0.81205
     10       4.1147     -0.00000
     11       4.8254     -0.00000
     12       5.6178     -0.00000
     13       5.8898     -0.00000
     14       6.7857     -0.00000
     15       7.9344     -0.00000
     16       8.2990     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8976      1.00000
      2      -2.9605      1.00000
      3      -1.5931      1.00000
      4      -1.1654      1.00000
      5      -0.3324      1.00000
      6       0.2007      1.00000
      7       1.3156      1.00000
      8       2.8111      1.00278
      9       3.1890      0.81208
     10       4.1147     -0.00000
     11       4.8254     -0.00000
     12       5.6178     -0.00000
     13       5.8898     -0.00000
     14       6.7859     -0.00000
     15       7.9261     -0.00000
     16       8.3935     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8976      1.00000
      2      -2.9605      1.00000
      3      -1.5931      1.00000
      4      -1.1654      1.00000
      5      -0.3324      1.00000
      6       0.2007      1.00000
      7       1.3156      1.00000
      8       2.8111      1.00278
      9       3.1890      0.81205
     10       4.1147     -0.00000
     11       4.8254     -0.00000
     12       5.6178     -0.00000
     13       5.8898     -0.00000
     14       6.7858     -0.00000
     15       7.9248     -0.00000
     16       8.3300     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8976      1.00000
      2      -2.9605      1.00000
      3      -1.5931      1.00000
      4      -1.1654      1.00000
      5      -0.3324      1.00000
      6       0.2007      1.00000
      7       1.3156      1.00000
      8       2.8111      1.00278
      9       3.1890      0.81205
     10       4.1147     -0.00000
     11       4.8254     -0.00000
     12       5.6178     -0.00000
     13       5.8898     -0.00000
     14       6.7858     -0.00000
     15       7.9276     -0.00000
     16       8.4303     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8976      1.00000
      2      -2.9605      1.00000
      3      -1.5932      1.00000
      4      -1.1654      1.00000
      5      -0.3324      1.00000
      6       0.2007      1.00000
      7       1.3156      1.00000
      8       2.8111      1.00278
      9       3.1890      0.81205
     10       4.1147     -0.00000
     11       4.8254     -0.00000
     12       5.6178     -0.00000
     13       5.8898     -0.00000
     14       6.7857     -0.00000
     15       7.9284     -0.00000
     16       8.3650     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8976      1.00000
      2      -2.9605      1.00000
      3      -1.5931      1.00000
      4      -1.1654      1.00000
      5      -0.3324      1.00000
      6       0.2007      1.00000
      7       1.3156      1.00000
      8       2.8111      1.00278
      9       3.1890      0.81208
     10       4.1147     -0.00000
     11       4.8254     -0.00000
     12       5.6178     -0.00000
     13       5.8898     -0.00000
     14       6.7857     -0.00000
     15       7.9422     -0.00000
     16       8.4057     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1457      1.00000
      2      -3.2085      1.00000
      3      -1.8294      1.00000
      4      -0.0402      1.00000
      5       1.2472      1.00000
      6       1.2582      1.00000
      7       1.7559      1.00000
      8       2.1817      1.00000
      9       2.9210      1.01668
     10       3.4421     -0.00487
     11       4.2062     -0.00000
     12       5.3053     -0.00000
     13       5.3734     -0.00000
     14       6.0375     -0.00000
     15       7.8805     -0.00000
     16       8.0890     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1457      1.00000
      2      -3.2085      1.00000
      3      -1.8294      1.00000
      4      -0.0402      1.00000
      5       1.2472      1.00000
      6       1.2582      1.00000
      7       1.7559      1.00000
      8       2.1817      1.00000
      9       2.9210      1.01668
     10       3.4421     -0.00487
     11       4.2062     -0.00000
     12       5.3053     -0.00000
     13       5.3734     -0.00000
     14       6.0375     -0.00000
     15       7.8560     -0.00000
     16       7.9289     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1457      1.00000
      2      -3.2085      1.00000
      3      -1.8294      1.00000
      4      -0.0402      1.00000
      5       1.2472      1.00000
      6       1.2582      1.00000
      7       1.7559      1.00000
      8       2.1817      1.00000
      9       2.9210      1.01668
     10       3.4421     -0.00487
     11       4.2062     -0.00000
     12       5.3053     -0.00000
     13       5.3734     -0.00000
     14       6.0375     -0.00000
     15       7.8848     -0.00000
     16       7.9633     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6679      1.00000
      2      -1.6364      1.00000
      3      -0.7532      1.00000
      4      -0.7260      1.00000
      5       0.3715      1.00000
      6       0.7439      1.00000
      7       1.0468      1.00000
      8       1.7834      1.00000
      9       2.3358      1.00000
     10       2.6000      1.00001
     11       3.9185     -0.00002
     12       5.2060     -0.00000
     13       5.4249     -0.00000
     14       5.6181     -0.00000
     15       7.3118     -0.00000
     16       7.6777     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6679      1.00000
      2      -1.6364      1.00000
      3      -0.7532      1.00000
      4      -0.7260      1.00000
      5       0.3715      1.00000
      6       0.7439      1.00000
      7       1.0468      1.00000
      8       1.7834      1.00000
      9       2.3358      1.00000
     10       2.6000      1.00001
     11       3.9185     -0.00002
     12       5.2059     -0.00000
     13       5.4249     -0.00000
     14       5.6181     -0.00000
     15       7.3120     -0.00000
     16       7.6357     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6679      1.00000
      2      -1.6364      1.00000
      3      -0.7532      1.00000
      4      -0.7260      1.00000
      5       0.3714      1.00000
      6       0.7439      1.00000
      7       1.0468      1.00000
      8       1.7834      1.00000
      9       2.3358      1.00000
     10       2.6000      1.00001
     11       3.9185     -0.00002
     12       5.2060     -0.00000
     13       5.4249     -0.00000
     14       5.6181     -0.00000
     15       7.3067     -0.00000
     16       7.6492     -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  -0.065  -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   2.119   0.000  -0.000  -0.328  -0.000   0.000
 -0.065   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      0.0012: real time      0.0012
    FORHF :  cpu time    200.6636: real time    201.4122
    FORNL :  cpu time      0.2603: real time      0.2619
    FORCOR:  cpu time      1.2585: real time      1.2613
    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
 -----------------------------------------------------------------------------------------------
   0.159E-06 -.574E-06 0.183E+03   0.505E-13 0.258E-13 -.182E+03   -.126E-06 0.162E-05 -.124E+01
   0.253E-05 0.158E-05 0.914E+02   -.439E-14 0.419E-14 -.915E+02   -.303E-05 -.233E-05 0.354E+00
   -.285E-06 0.198E-05 0.188E+00   -.138E-12 -.799E-13 -.112E+00   0.265E-05 -.306E-05 -.168E+00
   0.110E-04 0.760E-05 -.929E+02   0.135E-12 0.753E-13 0.928E+02   -.120E-04 -.660E-05 0.369E-01
   -.948E-06 0.399E-06 -.182E+03   -.391E-13 -.220E-13 0.181E+03   -.136E-05 -.765E-06 0.992E+00
 -----------------------------------------------------------------------------------------------
   0.126E-04 0.112E-04 0.155E-01   0.439E-14 0.346E-14 0.284E-13   -.139E-04 -.111E-04 -.259E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000      0.000001     -0.088825
      0.00000      0.00000      2.33311        -0.000000     -0.000001      0.186396
      1.42873      0.82488      4.66621         0.000003     -0.000001     -0.084545
      2.85746      1.64976      6.96865        -0.000000      0.000001     -0.009937
      0.00000      0.00000      9.34770        -0.000002     -0.000001     -0.003089
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000000     -0.010702


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88667104 eV

  energy  without entropy=      -13.88582716  energy(sigma->0) =      -13.88638975
 
 d Force = 0.2159590E-04[ 0.168E-04, 0.264E-04]  d Energy = 0.3355343E-04-0.120E-04
 d Force =-0.1421100E+00[-0.142E+00,-0.142E+00]  d Ewald  =-0.1421100E+00 0.352E-10


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


    POTLOK:  cpu time      1.2574: real time      1.2602


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.522E-05   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   4.6146
 eigenvalue spectrum of G is  4.6146  4.6146


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


    WAVPRE:  cpu time      0.0041: real time      0.0746
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0509: real time      0.0510
    POTLOK:  cpu time      1.2567: real time      1.2594
    EDDIAG:  cpu time    258.9593: real time    259.9376
    CHARGE:  cpu time      0.1411: real time      0.1417
 writing wavefunctions
     LOOP+:  cpu time   3073.8636: real time   3085.8442


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


    POTLOK:  cpu time      0.4570: real time      0.4584
    SETDIJ:  cpu time      0.7944: real time      0.7959
    TRIAL :  cpu time    259.6328: real time    260.6194
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1427: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time    261.0348: real time    262.0626

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4992537E-03  (-0.1765303E-02)
 number of electron      15.0000000 magnetization      -0.0000045
 augmentation part       -0.0011459 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.84245218
  -Hartree energ DENC   =      -705.56520949
  -exchange      EXHF   =        33.32352692
  -V(xc)+E(xc)   XCENC  =       -83.53556072
  PAW double counting   =    101683.05857406  -101582.10510881
  entropy T*S    EENTRO =        -0.00065032
  eigenvalues    EBANDS =       -34.48557562
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88616371 eV

  energy without entropy =      -13.88551338  energy(sigma->0) =      -13.88594693
  exchange ACFDT corr.  =        -0.00321100  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      0.7965: real time      0.7980
    TRIAL :  cpu time    258.2950: real time    259.2679
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1427: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time    259.6943: real time    260.6706

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1590456E-03  (-0.1605540E-02)
 number of electron      15.0000000 magnetization      -0.0000045
 augmentation part       -0.0011444 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.84245218
  -Hartree energ DENC   =      -705.45940588
  -exchange      EXHF   =        33.32314134
  -V(xc)+E(xc)   XCENC  =       -83.53572302
  PAW double counting   =    101684.44334835  -101583.48989021
  entropy T*S    EENTRO =        -0.00066958
  eigenvalues    EBANDS =       -34.59066134
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88600466 eV

  energy without entropy =      -13.88533508  energy(sigma->0) =      -13.88578147
  exchange ACFDT corr.  =        -0.00321037  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4575: real time      0.4588
    SETDIJ:  cpu time      0.7952: real time      0.7966
    TRIAL :  cpu time    258.7315: real time    259.7027
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1422: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time    260.1292: real time    261.1038

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5682231E-03  (-0.4335344E-04)
 number of electron      15.0000000 magnetization      -0.0000044
 augmentation part       -0.0011442 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.84245218
  -Hartree energ DENC   =      -705.38190109
  -exchange      EXHF   =        33.32275512
  -V(xc)+E(xc)   XCENC  =       -83.53586733
  PAW double counting   =    101684.97403792  -101584.02055334
  entropy T*S    EENTRO =        -0.00065356
  eigenvalues    EBANDS =       -34.66821101
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88657289 eV

  energy without entropy =      -13.88591932  energy(sigma->0) =      -13.88635503
  exchange ACFDT corr.  =        -0.00321969  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4559: real time      0.4573
    SETDIJ:  cpu time      0.7993: real time      0.8008
    TRIAL :  cpu time    260.3455: real time    261.3254
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1426: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time    261.7460: real time    262.7294

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3466090E-04  (-0.2374086E-03)
 number of electron      15.0000000 magnetization      -0.0000043
 augmentation part       -0.0011444 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.84245218
  -Hartree energ DENC   =      -705.41486516
  -exchange      EXHF   =        33.32284172
  -V(xc)+E(xc)   XCENC  =       -83.53585767
  PAW double counting   =    101686.81066706  -101585.85721071
  entropy T*S    EENTRO =        -0.00063365
  eigenvalues    EBANDS =       -34.63536565
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88660755 eV

  energy without entropy =      -13.88597390  energy(sigma->0) =      -13.88639633
  exchange ACFDT corr.  =        -0.00321224  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4571: real time      0.4584
    SETDIJ:  cpu time      0.7953: real time      0.7970
    TRIAL :  cpu time    260.2193: real time    261.2011
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1425: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time    261.6170: real time    262.6023

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2328400E-04  (-0.2282564E-03)
 number of electron      15.0000000 magnetization      -0.0000042
 augmentation part       -0.0011440 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.84245218
  -Hartree energ DENC   =      -705.45569593
  -exchange      EXHF   =        33.32306223
  -V(xc)+E(xc)   XCENC  =       -83.53580063
  PAW double counting   =    101689.09304211  -101588.13960192
  entropy T*S    EENTRO =        -0.00063754
  eigenvalues    EBANDS =       -34.59479290
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88658426 eV

  energy without entropy =      -13.88594672  energy(sigma->0) =      -13.88637175
  exchange ACFDT corr.  =        -0.00320193  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      0.7945: real time      0.7960
    TRIAL :  cpu time    260.9034: real time    261.8614
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1424: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time    262.3002: real time    263.2617

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8094963E-04  (-0.7952972E-05)
 number of electron      15.0000000 magnetization      -0.0000040
 augmentation part       -0.0011431 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.84245218
  -Hartree energ DENC   =      -705.44318513
  -exchange      EXHF   =        33.32311460
  -V(xc)+E(xc)   XCENC  =       -83.53578486
  PAW double counting   =    101690.84938811  -101589.89592311
  entropy T*S    EENTRO =        -0.00063811
  eigenvalues    EBANDS =       -34.60747371
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88666521 eV

  energy without entropy =      -13.88602710  energy(sigma->0) =      -13.88645251
  exchange ACFDT corr.  =        -0.00320216  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4576: real time      0.4590
    SETDIJ:  cpu time      0.7938: real time      0.7953
    TRIAL :  cpu time    260.8456: real time    261.8094
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1425: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time    262.2422: real time    263.2095

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6516093E-05  (-0.3371023E-04)
 number of electron      15.0000000 magnetization      -0.0000038
 augmentation part       -0.0011418 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.84245218
  -Hartree energ DENC   =      -705.43157362
  -exchange      EXHF   =        33.32316298
  -V(xc)+E(xc)   XCENC  =       -83.53576898
  PAW double counting   =    101693.23929541  -101592.28581440
  entropy T*S    EENTRO =        -0.00063212
  eigenvalues    EBANDS =       -34.61917142
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88667173 eV

  energy without entropy =      -13.88603961  energy(sigma->0) =      -13.88646102
  exchange ACFDT corr.  =        -0.00320080  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4577: real time      0.4590
    SETDIJ:  cpu time      0.7961: real time      0.7977
    TRIAL :  cpu time    260.8780: real time    261.8572
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1408: real time      0.1415
    --------------------------------------------
      LOOP:  cpu time    262.2753: real time    263.2581

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2449835E-05  (-0.3296885E-04)
 number of electron      15.0000000 magnetization      -0.0000036
 augmentation part       -0.0011403 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.84245218
  -Hartree energ DENC   =      -705.44001155
  -exchange      EXHF   =        33.32323919
  -V(xc)+E(xc)   XCENC  =       -83.53574265
  PAW double counting   =    101696.09149020  -101595.13801413
  entropy T*S    EENTRO =        -0.00062925
  eigenvalues    EBANDS =       -34.61083464
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88666928 eV

  energy without entropy =      -13.88604003  energy(sigma->0) =      -13.88645953
  exchange ACFDT corr.  =        -0.00319703  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4568: real time      0.4584
    SETDIJ:  cpu time      0.7946: real time      0.7963
    TRIAL :  cpu time    260.9801: real time    261.9605
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1423: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time    262.3764: real time    263.3608

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1195857E-04  (-0.1699805E-05)
 number of electron      15.0000000 magnetization      -0.0000034
 augmentation part       -0.0011388 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.84245218
  -Hartree energ DENC   =      -705.44872282
  -exchange      EXHF   =        33.32326809
  -V(xc)+E(xc)   XCENC  =       -83.53572925
  PAW double counting   =    101698.65443639  -101597.70095849
  entropy T*S    EENTRO =        -0.00062656
  eigenvalues    EBANDS =       -34.60218232
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88668124 eV

  energy without entropy =      -13.88605468  energy(sigma->0) =      -13.88647238
  exchange ACFDT corr.  =        -0.00319535  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4565: real time      0.4579
    SETDIJ:  cpu time      0.7955: real time      0.7970
    TRIAL :  cpu time    260.9231: real time    261.9052
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    259.8793: real time    260.8642
    CHARGE:  cpu time      0.1406: real time      0.1413
    --------------------------------------------
      LOOP:  cpu time    522.1979: real time    524.1683

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1453539E-05  (-0.5012865E-05)
 number of electron      15.0000000 magnetization      -0.0000032
 augmentation part       -0.0011374 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.84245218
  -Hartree energ DENC   =      -705.45064037
  -exchange      EXHF   =        33.32324049
  -V(xc)+E(xc)   XCENC  =       -83.53572966
  PAW double counting   =    101701.00698164  -101600.05349111
  entropy T*S    EENTRO =        -0.00062503
  eigenvalues    EBANDS =       -34.60027700
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88668269 eV

  energy without entropy =      -13.88605766  energy(sigma->0) =      -13.88647435
  exchange ACFDT corr.  =        -0.00319378  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0054


 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 -69.7068       3 -69.7631       4 -69.6997       5 -69.8197
 
 
 
 E-fermi :   3.2687     XC(G=0):  -5.1129     alpha+bet : -8.9779

 Fermi energy:         3.2687254493

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8636      1.00000
      2      -9.9324      1.00000
      3      -8.5639      1.00000
      4      -6.6952      1.00000
      5      -4.2543      1.00000
      6      -1.5045      1.00000
      7       1.7472      1.00000
      8       4.6679     -0.00000
      9       5.3559     -0.00000
     10       7.9084     -0.00000
     11       8.0020     -0.00000
     12      11.8870      0.00000
     13      12.2019      0.00000
     14      16.0844      0.00000
     15      16.2237      0.00000
     16      16.4622      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6159      1.00000
      2      -9.6841      1.00000
      3      -8.3143      1.00000
      4      -6.4438      1.00000
      5      -3.9976      1.00000
      6      -1.2536      1.00000
      7       2.0015      1.00000
      8       4.8859     -0.00000
      9       5.5636     -0.00000
     10       8.1080     -0.00000
     11       8.1977     -0.00000
     12      12.0258      0.00000
     13      12.3036      0.00000
     14      12.8433      0.00000
     15      13.6105      0.00000
     16      14.2055      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6159      1.00000
      2      -9.6841      1.00000
      3      -8.3143      1.00000
      4      -6.4438      1.00000
      5      -3.9976      1.00000
      6      -1.2536      1.00000
      7       2.0015      1.00000
      8       4.8859     -0.00000
      9       5.5636     -0.00000
     10       8.1080     -0.00000
     11       8.1977     -0.00000
     12      12.0258      0.00000
     13      12.3036      0.00000
     14      12.8433      0.00000
     15      13.6121      0.00000
     16      14.2891      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6159      1.00000
      2      -9.6841      1.00000
      3      -8.3143      1.00000
      4      -6.4438      1.00000
      5      -3.9976      1.00000
      6      -1.2536      1.00000
      7       2.0015      1.00000
      8       4.8859     -0.00000
      9       5.5636     -0.00000
     10       8.1080     -0.00000
     11       8.1977     -0.00000
     12      12.0258      0.00000
     13      12.3035      0.00000
     14      12.8433      0.00000
     15      13.6112      0.00000
     16      14.4905      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8726      1.00000
      2      -8.9390      1.00000
      3      -7.5652      1.00000
      4      -5.6900      1.00000
      5      -3.2303      1.00000
      6      -0.5044      1.00000
      7       2.7378      1.00056
      8       5.5108     -0.00000
      9       6.1776     -0.00000
     10       8.3966     -0.00000
     11       8.7440      0.00000
     12       9.2869      0.00000
     13       9.7402      0.00000
     14      10.8161      0.00000
     15      12.3089      0.00000
     16      12.6464      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8726      1.00000
      2      -8.9390      1.00000
      3      -7.5652      1.00000
      4      -5.6900      1.00000
      5      -3.2303      1.00000
      6      -0.5044      1.00000
      7       2.7378      1.00056
      8       5.5108     -0.00000
      9       6.1776     -0.00000
     10       8.3966     -0.00000
     11       8.7440      0.00000
     12       9.2869      0.00000
     13       9.7402      0.00000
     14      10.8161      0.00000
     15      12.5917      0.00000
     16      12.6890      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8726      1.00000
      2      -8.9390      1.00000
      3      -7.5652      1.00000
      4      -5.6900      1.00000
      5      -3.2303      1.00000
      6      -0.5044      1.00000
      7       2.7378      1.00056
      8       5.5108     -0.00000
      9       6.1776     -0.00000
     10       8.3966     -0.00000
     11       8.7440      0.00000
     12       9.2869      0.00000
     13       9.7401      0.00000
     14      10.8161      0.00000
     15      12.2990      0.00000
     16      12.6321      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6327      1.00000
      2      -7.6957      1.00000
      3      -6.3156      1.00000
      4      -4.4351      1.00000
      5      -1.9641      1.00000
      6       0.7185      1.00000
      7       3.7500     -0.00176
      8       5.0370     -0.00000
      9       5.9733     -0.00000
     10       6.7157     -0.00000
     11       7.1843     -0.00000
     12       7.3339     -0.00000
     13       8.8193      0.00000
     14       9.7188      0.00000
     15       9.9630      0.00000
     16      11.3632      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6327      1.00000
      2      -7.6957      1.00000
      3      -6.3156      1.00000
      4      -4.4351      1.00000
      5      -1.9641      1.00000
      6       0.7185      1.00000
      7       3.7500     -0.00176
      8       5.0370     -0.00000
      9       5.9733     -0.00000
     10       6.7157     -0.00000
     11       7.1843     -0.00000
     12       7.3339     -0.00000
     13       8.8193      0.00000
     14       9.7181      0.00000
     15       9.9625      0.00000
     16      10.8699      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6327      1.00000
      2      -7.6957      1.00000
      3      -6.3156      1.00000
      4      -4.4351      1.00000
      5      -1.9641      1.00000
      6       0.7185      1.00000
      7       3.7500     -0.00176
      8       5.0370     -0.00000
      9       5.9733     -0.00000
     10       6.7157     -0.00000
     11       7.1843     -0.00000
     12       7.3339     -0.00000
     13       8.8193      0.00000
     14       9.7181      0.00000
     15       9.9625      0.00000
     16      10.8704      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8935      1.00000
      2      -5.9512      1.00000
      3      -4.5643      1.00000
      4      -2.6892      1.00000
      5      -0.2809      1.00000
      6       1.2193      1.00000
      7       2.1079      1.00000
      8       2.8693      1.00804
      9       3.7842     -0.00083
     10       5.4807     -0.00000
     11       5.7072     -0.00000
     12       7.7222     -0.00000
     13       8.1966     -0.00000
     14       8.6817     -0.00000
     15       9.9753      0.00000
     16      11.0990      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8935      1.00000
      2      -5.9512      1.00000
      3      -4.5643      1.00000
      4      -2.6892      1.00000
      5      -0.2809      1.00000
      6       1.2193      1.00000
      7       2.1079      1.00000
      8       2.8693      1.00804
      9       3.7842     -0.00083
     10       5.4807     -0.00000
     11       5.7072     -0.00000
     12       7.7222     -0.00000
     13       8.1966     -0.00000
     14       8.6817     -0.00000
     15      10.0140      0.00000
     16      10.9950      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8935      1.00000
      2      -5.9512      1.00000
      3      -4.5643      1.00000
      4      -2.6892      1.00000
      5      -0.2809      1.00000
      6       1.2193      1.00000
      7       2.1079      1.00000
      8       2.8693      1.00804
      9       3.7842     -0.00083
     10       5.4807     -0.00000
     11       5.7072     -0.00000
     12       7.7222     -0.00000
     13       8.1966     -0.00000
     14       8.6817     -0.00000
     15       9.9684      0.00000
     16      10.9292      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6510      1.00000
      2      -3.7056      1.00000
      3      -2.3322      1.00000
      4      -1.9178      1.00000
      5      -1.0632      1.00000
      6      -0.5164      1.00000
      7       0.5911      1.00000
      8       2.1866      1.00000
      9       2.5972      1.00001
     10       4.6605     -0.00000
     11       4.8763     -0.00000
     12       7.1643     -0.00000
     13       7.6311     -0.00000
     14       9.7815      0.00000
     15       9.9974      0.00000
     16      10.5031      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6510      1.00000
      2      -3.7056      1.00000
      3      -2.3322      1.00000
      4      -1.9178      1.00000
      5      -1.0632      1.00000
      6      -0.5164      1.00000
      7       0.5911      1.00000
      8       2.1866      1.00000
      9       2.5972      1.00001
     10       4.6605     -0.00000
     11       4.8763     -0.00000
     12       7.1643     -0.00000
     13       7.6311     -0.00000
     14       9.7792      0.00000
     15       9.9982      0.00000
     16      10.5070      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6510      1.00000
      2      -3.7056      1.00000
      3      -2.3322      1.00000
      4      -1.9178      1.00000
      5      -1.0632      1.00000
      6      -0.5164      1.00000
      7       0.5911      1.00000
      8       2.1866      1.00000
      9       2.5972      1.00001
     10       4.6605     -0.00000
     11       4.8763     -0.00000
     12       7.1643     -0.00000
     13       7.6311     -0.00000
     14       9.7797      0.00000
     15       9.9906      0.00000
     16      10.5067      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1204      1.00000
      2      -9.1874      1.00000
      3      -7.8150      1.00000
      4      -5.9412      1.00000
      5      -3.4856      1.00000
      6      -0.7534      1.00000
      7       2.4977      1.00000
      8       5.3112     -0.00000
      9       5.9756     -0.00000
     10       8.4880     -0.00000
     11       8.5522     -0.00000
     12      11.0064      0.00000
     13      11.0408      0.00000
     14      11.5439      0.00000
     15      11.6979      0.00000
     16      12.6286      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1204      1.00000
      2      -9.1874      1.00000
      3      -7.8150      1.00000
      4      -5.9412      1.00000
      5      -3.4856      1.00000
      6      -0.7534      1.00000
      7       2.4977      1.00000
      8       5.3112     -0.00000
      9       5.9756     -0.00000
     10       8.4880     -0.00000
     11       8.5522     -0.00000
     12      11.0051      0.00000
     13      11.0420      0.00000
     14      11.5476      0.00000
     15      11.7165      0.00000
     16      12.5919      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1204      1.00000
      2      -9.1874      1.00000
      3      -7.8150      1.00000
      4      -5.9412      1.00000
      5      -3.4856      1.00000
      6      -0.7534      1.00000
      7       2.4977      1.00000
      8       5.3112     -0.00000
      9       5.9756     -0.00000
     10       8.4880     -0.00000
     11       8.5522     -0.00000
     12      11.0054      0.00000
     13      11.0419      0.00000
     14      11.5495      0.00000
     15      11.7168      0.00000
     16      12.6077      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1288      1.00000
      2      -8.1933      1.00000
      3      -6.8157      1.00000
      4      -4.9369      1.00000
      5      -2.4682      1.00000
      6       0.2368      1.00000
      7       3.4257      0.01459
      8       6.0034     -0.00000
      9       6.7259     -0.00000
     10       7.3071     -0.00000
     11       7.9234     -0.00000
     12       8.9737      0.00000
     13       9.1721      0.00000
     14       9.5889      0.00000
     15       9.8207      0.00000
     16      10.2690      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1288      1.00000
      2      -8.1933      1.00000
      3      -6.8157      1.00000
      4      -4.9369      1.00000
      5      -2.4682      1.00000
      6       0.2368      1.00000
      7       3.4257      0.01459
      8       6.0034     -0.00000
      9       6.7259     -0.00000
     10       7.3071     -0.00000
     11       7.9234     -0.00000
     12       8.9737      0.00000
     13       9.1721      0.00000
     14       9.5899      0.00000
     15       9.8199      0.00000
     16      10.2687      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1288      1.00000
      2      -8.1933      1.00000
      3      -6.8157      1.00000
      4      -4.9369      1.00000
      5      -2.4682      1.00000
      6       0.2368      1.00000
      7       3.4257      0.01459
      8       6.0034     -0.00000
      9       6.7259     -0.00000
     10       7.3071     -0.00000
     11       7.9234     -0.00000
     12       8.9737      0.00000
     13       9.1721      0.00000
     14       9.5890      0.00000
     15       9.8210      0.00000
     16      10.2758      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1288      1.00000
      2      -8.1933      1.00000
      3      -6.8157      1.00000
      4      -4.9369      1.00000
      5      -2.4682      1.00000
      6       0.2368      1.00000
      7       3.4257      0.01459
      8       6.0034     -0.00000
      9       6.7259     -0.00000
     10       7.3071     -0.00000
     11       7.9234     -0.00000
     12       8.9737      0.00000
     13       9.1720      0.00000
     14       9.5892      0.00000
     15       9.8201      0.00000
     16      10.2672      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1288      1.00000
      2      -8.1933      1.00000
      3      -6.8157      1.00000
      4      -4.9369      1.00000
      5      -2.4682      1.00000
      6       0.2368      1.00000
      7       3.4257      0.01459
      8       6.0034     -0.00000
      9       6.7259     -0.00000
     10       7.3071     -0.00000
     11       7.9234     -0.00000
     12       8.9739      0.00000
     13       9.1721      0.00000
     14       9.5895      0.00000
     15       9.8200      0.00000
     16      10.2822      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1288      1.00000
      2      -8.1933      1.00000
      3      -6.8157      1.00000
      4      -4.9369      1.00000
      5      -2.4682      1.00000
      6       0.2368      1.00000
      7       3.4257      0.01459
      8       6.0034     -0.00000
      9       6.7259     -0.00000
     10       7.3071     -0.00000
     11       7.9234     -0.00000
     12       8.9737      0.00000
     13       9.1720      0.00000
     14       9.5889      0.00000
     15       9.8202      0.00000
     16      10.2680      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6393      1.00000
      2      -6.6995      1.00000
      3      -5.3149      1.00000
      4      -3.4347      1.00000
      5      -0.9724      1.00000
      6       1.6266      1.00000
      7       3.2070      0.75049
      8       4.2290     -0.00000
      9       5.1264     -0.00000
     10       5.6168     -0.00000
     11       7.1762     -0.00000
     12       7.5059     -0.00000
     13       8.0407     -0.00000
     14       8.5131     -0.00000
     15       9.0365      0.00000
     16       9.6411      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6393      1.00000
      2      -6.6995      1.00000
      3      -5.3149      1.00000
      4      -3.4347      1.00000
      5      -0.9724      1.00000
      6       1.6266      1.00000
      7       3.2070      0.75049
      8       4.2290     -0.00000
      9       5.1264     -0.00000
     10       5.6168     -0.00000
     11       7.1762     -0.00000
     12       7.5059     -0.00000
     13       8.0406     -0.00000
     14       8.5127     -0.00000
     15       9.0366      0.00000
     16       9.6387      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6393      1.00000
      2      -6.6995      1.00000
      3      -5.3149      1.00000
      4      -3.4347      1.00000
      5      -0.9724      1.00000
      6       1.6266      1.00000
      7       3.2070      0.75049
      8       4.2290     -0.00000
      9       5.1264     -0.00000
     10       5.6168     -0.00000
     11       7.1762     -0.00000
     12       7.5059     -0.00000
     13       8.0406     -0.00000
     14       8.5128     -0.00000
     15       9.0370      0.00000
     16       9.6392      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6393      1.00000
      2      -6.6995      1.00000
      3      -5.3149      1.00000
      4      -3.4347      1.00000
      5      -0.9724      1.00000
      6       1.6266      1.00000
      7       3.2070      0.75049
      8       4.2290     -0.00000
      9       5.1264     -0.00000
     10       5.6168     -0.00000
     11       7.1762     -0.00000
     12       7.5059     -0.00000
     13       8.0406     -0.00000
     14       8.5129     -0.00000
     15       9.0368      0.00000
     16       9.6390      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6393      1.00000
      2      -6.6995      1.00000
      3      -5.3149      1.00000
      4      -3.4347      1.00000
      5      -0.9724      1.00000
      6       1.6266      1.00000
      7       3.2070      0.75049
      8       4.2290     -0.00000
      9       5.1264     -0.00000
     10       5.6168     -0.00000
     11       7.1762     -0.00000
     12       7.5059     -0.00000
     13       8.0406     -0.00000
     14       8.5127     -0.00000
     15       9.0365      0.00000
     16       9.6486      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6393      1.00000
      2      -6.6995      1.00000
      3      -5.3149      1.00000
      4      -3.4347      1.00000
      5      -0.9724      1.00000
      6       1.6266      1.00000
      7       3.2070      0.75049
      8       4.2290     -0.00000
      9       5.1264     -0.00000
     10       5.6168     -0.00000
     11       7.1762     -0.00000
     12       7.5059     -0.00000
     13       8.0406     -0.00000
     14       8.5126     -0.00000
     15       9.0367      0.00000
     16       9.7656      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6477      1.00000
      2      -4.7030      1.00000
      3      -3.3163      1.00000
      4      -1.4730      1.00000
      5      -0.2248      1.00000
      6       0.4745      1.00000
      7       1.3366      1.00000
      8       2.4224      1.00000
      9       3.7929     -0.00067
     10       4.1119     -0.00000
     11       6.2521     -0.00000
     12       6.7086     -0.00000
     13       7.7277     -0.00000
     14       8.4831     -0.00000
     15       8.9726      0.00000
     16       9.6912      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6477      1.00000
      2      -4.7030      1.00000
      3      -3.3163      1.00000
      4      -1.4730      1.00000
      5      -0.2248      1.00000
      6       0.4745      1.00000
      7       1.3366      1.00000
      8       2.4224      1.00000
      9       3.7929     -0.00067
     10       4.1119     -0.00000
     11       6.2521     -0.00000
     12       6.7086     -0.00000
     13       7.7276     -0.00000
     14       8.4625     -0.00000
     15       9.1874      0.00000
     16       9.7217      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6477      1.00000
      2      -4.7030      1.00000
      3      -3.3163      1.00000
      4      -1.4730      1.00000
      5      -0.2248      1.00000
      6       0.4745      1.00000
      7       1.3366      1.00000
      8       2.4224      1.00000
      9       3.7929     -0.00067
     10       4.1119     -0.00000
     11       6.2521     -0.00000
     12       6.7086     -0.00000
     13       7.7290     -0.00000
     14       8.4593     -0.00000
     15       8.9345      0.00000
     16       9.4523      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6477      1.00000
      2      -4.7030      1.00000
      3      -3.3163      1.00000
      4      -1.4730      1.00000
      5      -0.2248      1.00000
      6       0.4745      1.00000
      7       1.3366      1.00000
      8       2.4224      1.00000
      9       3.7929     -0.00067
     10       4.1119     -0.00000
     11       6.2521     -0.00000
     12       6.7086     -0.00000
     13       7.7283     -0.00000
     14       8.4736     -0.00000
     15       8.9342      0.00000
     16       9.6161      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6477      1.00000
      2      -4.7030      1.00000
      3      -3.3163      1.00000
      4      -1.4730      1.00000
      5      -0.2248      1.00000
      6       0.4745      1.00000
      7       1.3366      1.00000
      8       2.4224      1.00000
      9       3.7929     -0.00067
     10       4.1119     -0.00000
     11       6.2521     -0.00000
     12       6.7086     -0.00000
     13       7.7276     -0.00000
     14       8.5190     -0.00000
     15       9.0581      0.00000
     16       9.6004      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6477      1.00000
      2      -4.7030      1.00000
      3      -3.3163      1.00000
      4      -1.4730      1.00000
      5      -0.2248      1.00000
      6       0.4745      1.00000
      7       1.3366      1.00000
      8       2.4224      1.00000
      9       3.7929     -0.00067
     10       4.1119     -0.00000
     11       6.2521     -0.00000
     12       6.7086     -0.00000
     13       7.7278     -0.00000
     14       8.4596     -0.00000
     15       8.9347      0.00000
     16       9.4177      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1695      1.00000
      2      -3.1400      1.00000
      3      -2.2245      1.00000
      4      -2.2123      1.00000
      5      -1.0745      1.00000
      6      -0.6797      1.00000
      7       0.8417      1.00000
      8       1.6003      1.00000
      9       3.5859     -0.02378
     10       3.7343     -0.00244
     11       5.8348     -0.00000
     12       6.2194     -0.00000
     13       7.3986     -0.00000
     14       8.1807     -0.00000
     15       9.0048      0.00000
     16       9.3404      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1695      1.00000
      2      -3.1400      1.00000
      3      -2.2245      1.00000
      4      -2.2123      1.00000
      5      -1.0745      1.00000
      6      -0.6797      1.00000
      7       0.8417      1.00000
      8       1.6003      1.00000
      9       3.5859     -0.02378
     10       3.7343     -0.00244
     11       5.8348     -0.00000
     12       6.2194     -0.00000
     13       7.3987     -0.00000
     14       8.1807     -0.00000
     15       9.0017      0.00000
     16       9.2910      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1695      1.00000
      2      -3.1399      1.00000
      3      -2.2245      1.00000
      4      -2.2123      1.00000
      5      -1.0745      1.00000
      6      -0.6797      1.00000
      7       0.8417      1.00000
      8       1.6003      1.00000
      9       3.5859     -0.02378
     10       3.7343     -0.00244
     11       5.8348     -0.00000
     12       6.2194     -0.00000
     13       7.3986     -0.00000
     14       8.1807     -0.00000
     15       9.0018      0.00000
     16       9.2988      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8876      1.00000
      2      -6.9488      1.00000
      3      -5.5652      1.00000
      4      -3.6847      1.00000
      5      -1.2158      1.00000
      6       1.4363      1.00000
      7       4.3275     -0.00000
      8       5.4871     -0.00000
      9       5.8763     -0.00000
     10       6.5013     -0.00000
     11       6.7979     -0.00000
     12       7.3103     -0.00000
     13       7.7835     -0.00000
     14       7.8896     -0.00000
     15       8.0291     -0.00000
     16       9.4740      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8876      1.00000
      2      -6.9488      1.00000
      3      -5.5652      1.00000
      4      -3.6847      1.00000
      5      -1.2158      1.00000
      6       1.4363      1.00000
      7       4.3275     -0.00000
      8       5.4871     -0.00000
      9       5.8763     -0.00000
     10       6.5013     -0.00000
     11       6.7979     -0.00000
     12       7.3103     -0.00000
     13       7.7835     -0.00000
     14       7.8896     -0.00000
     15       8.0291     -0.00000
     16       9.5958      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8876      1.00000
      2      -6.9488      1.00000
      3      -5.5652      1.00000
      4      -3.6847      1.00000
      5      -1.2158      1.00000
      6       1.4363      1.00000
      7       4.3275     -0.00000
      8       5.4871     -0.00000
      9       5.8763     -0.00000
     10       6.5013     -0.00000
     11       6.7979     -0.00000
     12       7.3103     -0.00000
     13       7.7835     -0.00000
     14       7.8897     -0.00000
     15       8.0291     -0.00000
     16       9.4877      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1452      1.00000
      2      -5.2026      1.00000
      3      -3.8140      1.00000
      4      -1.9479      1.00000
      5       0.4335      1.00000
      6       1.9457      1.00000
      7       2.7864      1.00169
      8       3.5254     -0.03498
      9       4.4472     -0.00000
     10       4.6341     -0.00000
     11       5.5027     -0.00000
     12       6.0794     -0.00000
     13       6.6421     -0.00000
     14       7.1731     -0.00000
     15       8.5493     -0.00000
     16       8.9174      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1452      1.00000
      2      -5.2026      1.00000
      3      -3.8140      1.00000
      4      -1.9479      1.00000
      5       0.4335      1.00000
      6       1.9457      1.00000
      7       2.7864      1.00169
      8       3.5254     -0.03498
      9       4.4472     -0.00000
     10       4.6341     -0.00000
     11       5.5027     -0.00000
     12       6.0794     -0.00000
     13       6.6421     -0.00000
     14       7.1721     -0.00000
     15       8.4864     -0.00000
     16       8.8699      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1452      1.00000
      2      -5.2026      1.00000
      3      -3.8140      1.00000
      4      -1.9479      1.00000
      5       0.4335      1.00000
      6       1.9457      1.00000
      7       2.7864      1.00169
      8       3.5254     -0.03498
      9       4.4472     -0.00000
     10       4.6341     -0.00000
     11       5.5027     -0.00000
     12       6.0794     -0.00000
     13       6.6420     -0.00000
     14       7.1721     -0.00000
     15       8.4741     -0.00000
     16       8.8274      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1452      1.00000
      2      -5.2026      1.00000
      3      -3.8140      1.00000
      4      -1.9479      1.00000
      5       0.4335      1.00000
      6       1.9457      1.00000
      7       2.7864      1.00169
      8       3.5254     -0.03498
      9       4.4472     -0.00000
     10       4.6341     -0.00000
     11       5.5027     -0.00000
     12       6.0794     -0.00000
     13       6.6420     -0.00000
     14       7.1726     -0.00000
     15       8.5163     -0.00000
     16       8.8683      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1452      1.00000
      2      -5.2026      1.00000
      3      -3.8140      1.00000
      4      -1.9479      1.00000
      5       0.4335      1.00000
      6       1.9457      1.00000
      7       2.7864      1.00169
      8       3.5254     -0.03498
      9       4.4472     -0.00000
     10       4.6341     -0.00000
     11       5.5027     -0.00000
     12       6.0794     -0.00000
     13       6.6420     -0.00000
     14       7.1722     -0.00000
     15       8.4739     -0.00000
     16       8.9337      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1452      1.00000
      2      -5.2026      1.00000
      3      -3.8140      1.00000
      4      -1.9479      1.00000
      5       0.4335      1.00000
      6       1.9457      1.00000
      7       2.7864      1.00169
      8       3.5254     -0.03498
      9       4.4472     -0.00000
     10       4.6341     -0.00000
     11       5.5027     -0.00000
     12       6.0794     -0.00000
     13       6.6420     -0.00000
     14       7.1721     -0.00000
     15       8.6610     -0.00000
     16       9.1670      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8986      1.00000
      2      -2.9579      1.00000
      3      -1.5900      1.00000
      4      -1.1664      1.00000
      5      -0.3307      1.00000
      6       0.2008      1.00000
      7       1.3175      1.00000
      8       2.8111      1.00282
      9       3.1884      0.81309
     10       4.1138     -0.00000
     11       4.8276     -0.00000
     12       5.6177     -0.00000
     13       5.8912     -0.00000
     14       6.7882     -0.00000
     15       7.9296     -0.00000
     16       8.3277     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8986      1.00000
      2      -2.9579      1.00000
      3      -1.5900      1.00000
      4      -1.1664      1.00000
      5      -0.3307      1.00000
      6       0.2008      1.00000
      7       1.3175      1.00000
      8       2.8111      1.00282
      9       3.1884      0.81309
     10       4.1138     -0.00000
     11       4.8276     -0.00000
     12       5.6177     -0.00000
     13       5.8912     -0.00000
     14       6.7882     -0.00000
     15       7.9329     -0.00000
     16       8.3647     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8986      1.00000
      2      -2.9579      1.00000
      3      -1.5900      1.00000
      4      -1.1664      1.00000
      5      -0.3307      1.00000
      6       0.2008      1.00000
      7       1.3175      1.00000
      8       2.8111      1.00282
      9       3.1884      0.81311
     10       4.1138     -0.00000
     11       4.8276     -0.00000
     12       5.6177     -0.00000
     13       5.8912     -0.00000
     14       6.7882     -0.00000
     15       7.9243     -0.00000
     16       8.3968     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8986      1.00000
      2      -2.9579      1.00000
      3      -1.5900      1.00000
      4      -1.1664      1.00000
      5      -0.3307      1.00000
      6       0.2008      1.00000
      7       1.3175      1.00000
      8       2.8111      1.00282
      9       3.1884      0.81309
     10       4.1138     -0.00000
     11       4.8276     -0.00000
     12       5.6177     -0.00000
     13       5.8912     -0.00000
     14       6.7882     -0.00000
     15       7.9292     -0.00000
     16       8.3496     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8986      1.00000
      2      -2.9579      1.00000
      3      -1.5900      1.00000
      4      -1.1664      1.00000
      5      -0.3307      1.00000
      6       0.2008      1.00000
      7       1.3175      1.00000
      8       2.8111      1.00282
      9       3.1884      0.81311
     10       4.1138     -0.00000
     11       4.8276     -0.00000
     12       5.6177     -0.00000
     13       5.8912     -0.00000
     14       6.7882     -0.00000
     15       7.9837     -0.00000
     16       8.2919     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8986      1.00000
      2      -2.9579      1.00000
      3      -1.5900      1.00000
      4      -1.1664      1.00000
      5      -0.3307      1.00000
      6       0.2008      1.00000
      7       1.3175      1.00000
      8       2.8111      1.00282
      9       3.1884      0.81309
     10       4.1138     -0.00000
     11       4.8276     -0.00000
     12       5.6177     -0.00000
     13       5.8912     -0.00000
     14       6.7882     -0.00000
     15       7.9282     -0.00000
     16       8.4194     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1466      1.00000
      2      -3.2059      1.00000
      3      -1.8262      1.00000
      4      -0.0417      1.00000
      5       1.2459      1.00000
      6       1.2571      1.00000
      7       1.7587      1.00000
      8       2.1837      1.00000
      9       2.9225      1.01720
     10       3.4458     -0.00776
     11       4.2080     -0.00000
     12       5.3055     -0.00000
     13       5.3720     -0.00000
     14       6.0359     -0.00000
     15       7.8704     -0.00000
     16       8.1433     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1466      1.00000
      2      -3.2059      1.00000
      3      -1.8262      1.00000
      4      -0.0417      1.00000
      5       1.2459      1.00000
      6       1.2571      1.00000
      7       1.7587      1.00000
      8       2.1837      1.00000
      9       2.9225      1.01720
     10       3.4457     -0.00776
     11       4.2080     -0.00000
     12       5.3055     -0.00000
     13       5.3720     -0.00000
     14       6.0359     -0.00000
     15       7.8876     -0.00000
     16       7.9190     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1466      1.00000
      2      -3.2059      1.00000
      3      -1.8262      1.00000
      4      -0.0417      1.00000
      5       1.2459      1.00000
      6       1.2572      1.00000
      7       1.7587      1.00000
      8       2.1837      1.00000
      9       2.9225      1.01721
     10       3.4457     -0.00776
     11       4.2080     -0.00000
     12       5.3055     -0.00000
     13       5.3720     -0.00000
     14       6.0359     -0.00000
     15       7.8941     -0.00000
     16       7.9311     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6692      1.00000
      2      -1.6370      1.00000
      3      -0.7513      1.00000
      4      -0.7231      1.00000
      5       0.3755      1.00000
      6       0.7461      1.00000
      7       1.0460      1.00000
      8       1.7850      1.00000
      9       2.3352      1.00000
     10       2.6005      1.00001
     11       3.9192     -0.00002
     12       5.2051     -0.00000
     13       5.4268     -0.00000
     14       5.6171     -0.00000
     15       7.3058     -0.00000
     16       7.6350     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6692      1.00000
      2      -1.6370      1.00000
      3      -0.7513      1.00000
      4      -0.7231      1.00000
      5       0.3755      1.00000
      6       0.7461      1.00000
      7       1.0460      1.00000
      8       1.7850      1.00000
      9       2.3352      1.00000
     10       2.6005      1.00001
     11       3.9192     -0.00002
     12       5.2051     -0.00000
     13       5.4268     -0.00000
     14       5.6171     -0.00000
     15       7.3129     -0.00000
     16       7.6937     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6692      1.00000
      2      -1.6370      1.00000
      3      -0.7513      1.00000
      4      -0.7231      1.00000
      5       0.3755      1.00000
      6       0.7461      1.00000
      7       1.0460      1.00000
      8       1.7850      1.00000
      9       2.3353      1.00000
     10       2.6005      1.00001
     11       3.9192     -0.00002
     12       5.2051     -0.00000
     13       5.4268     -0.00000
     14       5.6171     -0.00000
     15       7.3057     -0.00000
     16       7.6619     -0.00000
 Fermi energy:         3.2687254493

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8636      1.00000
      2      -9.9324      1.00000
      3      -8.5639      1.00000
      4      -6.6952      1.00000
      5      -4.2543      1.00000
      6      -1.5045      1.00000
      7       1.7472      1.00000
      8       4.6679     -0.00000
      9       5.3559     -0.00000
     10       7.9084     -0.00000
     11       8.0020     -0.00000
     12      11.8870      0.00000
     13      12.2019      0.00000
     14      16.0915      0.00000
     15      16.1886      0.00000
     16      16.4945      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6159      1.00000
      2      -9.6841      1.00000
      3      -8.3143      1.00000
      4      -6.4438      1.00000
      5      -3.9976      1.00000
      6      -1.2536      1.00000
      7       2.0015      1.00000
      8       4.8859     -0.00000
      9       5.5636     -0.00000
     10       8.1080     -0.00000
     11       8.1977     -0.00000
     12      12.0258      0.00000
     13      12.3036      0.00000
     14      12.8433      0.00000
     15      13.6107      0.00000
     16      14.3884      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6159      1.00000
      2      -9.6841      1.00000
      3      -8.3143      1.00000
      4      -6.4438      1.00000
      5      -3.9976      1.00000
      6      -1.2536      1.00000
      7       2.0015      1.00000
      8       4.8859     -0.00000
      9       5.5636     -0.00000
     10       8.1080     -0.00000
     11       8.1977     -0.00000
     12      12.0258      0.00000
     13      12.3036      0.00000
     14      12.8433      0.00000
     15      13.6102      0.00000
     16      14.2884      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6159      1.00000
      2      -9.6841      1.00000
      3      -8.3143      1.00000
      4      -6.4438      1.00000
      5      -3.9976      1.00000
      6      -1.2536      1.00000
      7       2.0015      1.00000
      8       4.8859     -0.00000
      9       5.5636     -0.00000
     10       8.1080     -0.00000
     11       8.1977     -0.00000
     12      12.0258      0.00000
     13      12.3035      0.00000
     14      12.8433      0.00000
     15      13.6103      0.00000
     16      14.3165      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8726      1.00000
      2      -8.9390      1.00000
      3      -7.5652      1.00000
      4      -5.6900      1.00000
      5      -3.2303      1.00000
      6      -0.5044      1.00000
      7       2.7378      1.00056
      8       5.5108     -0.00000
      9       6.1776     -0.00000
     10       8.3966     -0.00000
     11       8.7440      0.00000
     12       9.2869      0.00000
     13       9.7401      0.00000
     14      10.8161      0.00000
     15      12.3028      0.00000
     16      12.6991      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8726      1.00000
      2      -8.9390      1.00000
      3      -7.5652      1.00000
      4      -5.6900      1.00000
      5      -3.2303      1.00000
      6      -0.5044      1.00000
      7       2.7378      1.00056
      8       5.5108     -0.00000
      9       6.1776     -0.00000
     10       8.3966     -0.00000
     11       8.7440      0.00000
     12       9.2869      0.00000
     13       9.7401      0.00000
     14      10.8161      0.00000
     15      12.2983      0.00000
     16      12.6317      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8726      1.00000
      2      -8.9390      1.00000
      3      -7.5652      1.00000
      4      -5.6900      1.00000
      5      -3.2303      1.00000
      6      -0.5044      1.00000
      7       2.7378      1.00056
      8       5.5108     -0.00000
      9       6.1776     -0.00000
     10       8.3966     -0.00000
     11       8.7440      0.00000
     12       9.2869      0.00000
     13       9.7401      0.00000
     14      10.8161      0.00000
     15      12.3000      0.00000
     16      12.6298      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6328      1.00000
      2      -7.6957      1.00000
      3      -6.3156      1.00000
      4      -4.4351      1.00000
      5      -1.9641      1.00000
      6       0.7185      1.00000
      7       3.7500     -0.00176
      8       5.0370     -0.00000
      9       5.9733     -0.00000
     10       6.7157     -0.00000
     11       7.1843     -0.00000
     12       7.3339     -0.00000
     13       8.8193      0.00000
     14       9.7181      0.00000
     15       9.9624      0.00000
     16      10.8726      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6328      1.00000
      2      -7.6957      1.00000
      3      -6.3156      1.00000
      4      -4.4351      1.00000
      5      -1.9641      1.00000
      6       0.7185      1.00000
      7       3.7500     -0.00176
      8       5.0370     -0.00000
      9       5.9733     -0.00000
     10       6.7157     -0.00000
     11       7.1843     -0.00000
     12       7.3339     -0.00000
     13       8.8193      0.00000
     14       9.7181      0.00000
     15       9.9625      0.00000
     16      10.8698      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6328      1.00000
      2      -7.6957      1.00000
      3      -6.3156      1.00000
      4      -4.4351      1.00000
      5      -1.9641      1.00000
      6       0.7185      1.00000
      7       3.7500     -0.00176
      8       5.0370     -0.00000
      9       5.9733     -0.00000
     10       6.7157     -0.00000
     11       7.1843     -0.00000
     12       7.3339     -0.00000
     13       8.8193      0.00000
     14       9.7182      0.00000
     15       9.9625      0.00000
     16      10.8702      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8935      1.00000
      2      -5.9512      1.00000
      3      -4.5643      1.00000
      4      -2.6892      1.00000
      5      -0.2809      1.00000
      6       1.2193      1.00000
      7       2.1079      1.00000
      8       2.8693      1.00804
      9       3.7842     -0.00083
     10       5.4807     -0.00000
     11       5.7072     -0.00000
     12       7.7222     -0.00000
     13       8.1966     -0.00000
     14       8.6817     -0.00000
     15       9.9685      0.00000
     16      10.9292      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8935      1.00000
      2      -5.9512      1.00000
      3      -4.5643      1.00000
      4      -2.6892      1.00000
      5      -0.2809      1.00000
      6       1.2193      1.00000
      7       2.1079      1.00000
      8       2.8693      1.00804
      9       3.7842     -0.00083
     10       5.4807     -0.00000
     11       5.7072     -0.00000
     12       7.7222     -0.00000
     13       8.1966     -0.00000
     14       8.6817     -0.00000
     15       9.9689      0.00000
     16      10.9495      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8935      1.00000
      2      -5.9512      1.00000
      3      -4.5643      1.00000
      4      -2.6892      1.00000
      5      -0.2809      1.00000
      6       1.2193      1.00000
      7       2.1079      1.00000
      8       2.8693      1.00804
      9       3.7842     -0.00083
     10       5.4807     -0.00000
     11       5.7072     -0.00000
     12       7.7222     -0.00000
     13       8.1966     -0.00000
     14       8.6817     -0.00000
     15       9.9688      0.00000
     16      10.9506      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6510      1.00000
      2      -3.7056      1.00000
      3      -2.3322      1.00000
      4      -1.9178      1.00000
      5      -1.0632      1.00000
      6      -0.5164      1.00000
      7       0.5911      1.00000
      8       2.1866      1.00000
      9       2.5972      1.00001
     10       4.6605     -0.00000
     11       4.8763     -0.00000
     12       7.1643     -0.00000
     13       7.6311     -0.00000
     14       9.7794      0.00000
     15      10.0023      0.00000
     16      10.5047      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6510      1.00000
      2      -3.7056      1.00000
      3      -2.3322      1.00000
      4      -1.9178      1.00000
      5      -1.0632      1.00000
      6      -0.5164      1.00000
      7       0.5911      1.00000
      8       2.1866      1.00000
      9       2.5972      1.00001
     10       4.6605     -0.00000
     11       4.8763     -0.00000
     12       7.1643     -0.00000
     13       7.6311     -0.00000
     14       9.8012      0.00000
     15      10.0277      0.00000
     16      10.4743      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6510      1.00000
      2      -3.7056      1.00000
      3      -2.3322      1.00000
      4      -1.9178      1.00000
      5      -1.0632      1.00000
      6      -0.5164      1.00000
      7       0.5911      1.00000
      8       2.1866      1.00000
      9       2.5972      1.00001
     10       4.6605     -0.00000
     11       4.8763     -0.00000
     12       7.1643     -0.00000
     13       7.6311     -0.00000
     14       9.7805      0.00000
     15       9.9923      0.00000
     16      10.5045      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1204      1.00000
      2      -9.1874      1.00000
      3      -7.8150      1.00000
      4      -5.9412      1.00000
      5      -3.4856      1.00000
      6      -0.7534      1.00000
      7       2.4977      1.00000
      8       5.3112     -0.00000
      9       5.9756     -0.00000
     10       8.4880     -0.00000
     11       8.5522     -0.00000
     12      11.0055      0.00000
     13      11.0426      0.00000
     14      11.5491      0.00000
     15      11.7219      0.00000
     16      12.5832      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1204      1.00000
      2      -9.1874      1.00000
      3      -7.8150      1.00000
      4      -5.9412      1.00000
      5      -3.4856      1.00000
      6      -0.7534      1.00000
      7       2.4977      1.00000
      8       5.3112     -0.00000
      9       5.9756     -0.00000
     10       8.4880     -0.00000
     11       8.5522     -0.00000
     12      11.0051      0.00000
     13      11.0414      0.00000
     14      11.5498      0.00000
     15      11.6942      0.00000
     16      12.5885      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1204      1.00000
      2      -9.1874      1.00000
      3      -7.8150      1.00000
      4      -5.9412      1.00000
      5      -3.4856      1.00000
      6      -0.7534      1.00000
      7       2.4977      1.00000
      8       5.3112     -0.00000
      9       5.9756     -0.00000
     10       8.4880     -0.00000
     11       8.5522     -0.00000
     12      11.0052      0.00000
     13      11.0415      0.00000
     14      11.5473      0.00000
     15      11.7101      0.00000
     16      12.5734      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1288      1.00000
      2      -8.1933      1.00000
      3      -6.8157      1.00000
      4      -4.9369      1.00000
      5      -2.4682      1.00000
      6       0.2368      1.00000
      7       3.4257      0.01459
      8       6.0034     -0.00000
      9       6.7259     -0.00000
     10       7.3071     -0.00000
     11       7.9234     -0.00000
     12       8.9738      0.00000
     13       9.1722      0.00000
     14       9.5890      0.00000
     15       9.8199      0.00000
     16      10.3266      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1288      1.00000
      2      -8.1933      1.00000
      3      -6.8157      1.00000
      4      -4.9369      1.00000
      5      -2.4682      1.00000
      6       0.2368      1.00000
      7       3.4257      0.01459
      8       6.0034     -0.00000
      9       6.7259     -0.00000
     10       7.3071     -0.00000
     11       7.9234     -0.00000
     12       8.9739      0.00000
     13       9.1728      0.00000
     14       9.5892      0.00000
     15       9.8219      0.00000
     16      10.3252      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1288      1.00000
      2      -8.1933      1.00000
      3      -6.8157      1.00000
      4      -4.9369      1.00000
      5      -2.4682      1.00000
      6       0.2368      1.00000
      7       3.4257      0.01459
      8       6.0034     -0.00000
      9       6.7259     -0.00000
     10       7.3071     -0.00000
     11       7.9234     -0.00000
     12       8.9738      0.00000
     13       9.1722      0.00000
     14       9.5892      0.00000
     15       9.8202      0.00000
     16      10.2789      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1288      1.00000
      2      -8.1933      1.00000
      3      -6.8157      1.00000
      4      -4.9369      1.00000
      5      -2.4682      1.00000
      6       0.2368      1.00000
      7       3.4257      0.01459
      8       6.0034     -0.00000
      9       6.7259     -0.00000
     10       7.3071     -0.00000
     11       7.9234     -0.00000
     12       8.9737      0.00000
     13       9.1721      0.00000
     14       9.5890      0.00000
     15       9.8204      0.00000
     16      10.2701      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1288      1.00000
      2      -8.1933      1.00000
      3      -6.8157      1.00000
      4      -4.9369      1.00000
      5      -2.4682      1.00000
      6       0.2368      1.00000
      7       3.4257      0.01459
      8       6.0034     -0.00000
      9       6.7259     -0.00000
     10       7.3071     -0.00000
     11       7.9234     -0.00000
     12       8.9737      0.00000
     13       9.1720      0.00000
     14       9.5888      0.00000
     15       9.8203      0.00000
     16      10.2661      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1288      1.00000
      2      -8.1933      1.00000
      3      -6.8157      1.00000
      4      -4.9369      1.00000
      5      -2.4682      1.00000
      6       0.2368      1.00000
      7       3.4257      0.01459
      8       6.0034     -0.00000
      9       6.7259     -0.00000
     10       7.3071     -0.00000
     11       7.9234     -0.00000
     12       8.9737      0.00000
     13       9.1720      0.00000
     14       9.5888      0.00000
     15       9.8200      0.00000
     16      10.2686      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6393      1.00000
      2      -6.6995      1.00000
      3      -5.3149      1.00000
      4      -3.4347      1.00000
      5      -0.9724      1.00000
      6       1.6266      1.00000
      7       3.2070      0.75051
      8       4.2290     -0.00000
      9       5.1264     -0.00000
     10       5.6168     -0.00000
     11       7.1762     -0.00000
     12       7.5059     -0.00000
     13       8.0406     -0.00000
     14       8.5127     -0.00000
     15       9.0365      0.00000
     16       9.6400      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6393      1.00000
      2      -6.6995      1.00000
      3      -5.3149      1.00000
      4      -3.4347      1.00000
      5      -0.9724      1.00000
      6       1.6266      1.00000
      7       3.2070      0.75051
      8       4.2290     -0.00000
      9       5.1264     -0.00000
     10       5.6168     -0.00000
     11       7.1762     -0.00000
     12       7.5059     -0.00000
     13       8.0406     -0.00000
     14       8.5129     -0.00000
     15       9.0365      0.00000
     16       9.6695      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6393      1.00000
      2      -6.6995      1.00000
      3      -5.3149      1.00000
      4      -3.4347      1.00000
      5      -0.9724      1.00000
      6       1.6266      1.00000
      7       3.2070      0.75051
      8       4.2290     -0.00000
      9       5.1264     -0.00000
     10       5.6168     -0.00000
     11       7.1762     -0.00000
     12       7.5059     -0.00000
     13       8.0406     -0.00000
     14       8.5129     -0.00000
     15       9.0365      0.00000
     16       9.6390      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6393      1.00000
      2      -6.6995      1.00000
      3      -5.3149      1.00000
      4      -3.4347      1.00000
      5      -0.9724      1.00000
      6       1.6266      1.00000
      7       3.2070      0.75051
      8       4.2290     -0.00000
      9       5.1264     -0.00000
     10       5.6168     -0.00000
     11       7.1762     -0.00000
     12       7.5059     -0.00000
     13       8.0406     -0.00000
     14       8.5124     -0.00000
     15       9.0375      0.00000
     16       9.6731      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6393      1.00000
      2      -6.6995      1.00000
      3      -5.3149      1.00000
      4      -3.4347      1.00000
      5      -0.9724      1.00000
      6       1.6266      1.00000
      7       3.2070      0.75051
      8       4.2290     -0.00000
      9       5.1264     -0.00000
     10       5.6168     -0.00000
     11       7.1762     -0.00000
     12       7.5059     -0.00000
     13       8.0406     -0.00000
     14       8.5127     -0.00000
     15       9.0367      0.00000
     16       9.6407      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6393      1.00000
      2      -6.6995      1.00000
      3      -5.3149      1.00000
      4      -3.4347      1.00000
      5      -0.9724      1.00000
      6       1.6266      1.00000
      7       3.2070      0.75051
      8       4.2290     -0.00000
      9       5.1264     -0.00000
     10       5.6168     -0.00000
     11       7.1762     -0.00000
     12       7.5059     -0.00000
     13       8.0406     -0.00000
     14       8.5135     -0.00000
     15       9.0365      0.00000
     16       9.6452      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6477      1.00000
      2      -4.7030      1.00000
      3      -3.3163      1.00000
      4      -1.4730      1.00000
      5      -0.2248      1.00000
      6       0.4745      1.00000
      7       1.3366      1.00000
      8       2.4224      1.00000
      9       3.7929     -0.00067
     10       4.1119     -0.00000
     11       6.2521     -0.00000
     12       6.7086     -0.00000
     13       7.7276     -0.00000
     14       8.4832     -0.00000
     15       8.9558      0.00000
     16       9.6051      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6477      1.00000
      2      -4.7030      1.00000
      3      -3.3163      1.00000
      4      -1.4730      1.00000
      5      -0.2248      1.00000
      6       0.4745      1.00000
      7       1.3366      1.00000
      8       2.4224      1.00000
      9       3.7929     -0.00067
     10       4.1119     -0.00000
     11       6.2521     -0.00000
     12       6.7086     -0.00000
     13       7.7279     -0.00000
     14       8.4639     -0.00000
     15       8.9528      0.00000
     16       9.7010      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6477      1.00000
      2      -4.7030      1.00000
      3      -3.3163      1.00000
      4      -1.4730      1.00000
      5      -0.2248      1.00000
      6       0.4745      1.00000
      7       1.3366      1.00000
      8       2.4224      1.00000
      9       3.7929     -0.00067
     10       4.1119     -0.00000
     11       6.2521     -0.00000
     12       6.7086     -0.00000
     13       7.7276     -0.00000
     14       8.4599     -0.00000
     15       8.9396      0.00000
     16       9.4376      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6477      1.00000
      2      -4.7030      1.00000
      3      -3.3163      1.00000
      4      -1.4730      1.00000
      5      -0.2248      1.00000
      6       0.4745      1.00000
      7       1.3366      1.00000
      8       2.4224      1.00000
      9       3.7929     -0.00067
     10       4.1119     -0.00000
     11       6.2521     -0.00000
     12       6.7086     -0.00000
     13       7.7276     -0.00000
     14       8.4592     -0.00000
     15       8.9509      0.00000
     16       9.4109      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6477      1.00000
      2      -4.7030      1.00000
      3      -3.3163      1.00000
      4      -1.4730      1.00000
      5      -0.2248      1.00000
      6       0.4745      1.00000
      7       1.3366      1.00000
      8       2.4224      1.00000
      9       3.7929     -0.00067
     10       4.1119     -0.00000
     11       6.2521     -0.00000
     12       6.7086     -0.00000
     13       7.7289     -0.00000
     14       8.4592     -0.00000
     15       8.9427      0.00000
     16       9.5532      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6477      1.00000
      2      -4.7030      1.00000
      3      -3.3163      1.00000
      4      -1.4730      1.00000
      5      -0.2248      1.00000
      6       0.4745      1.00000
      7       1.3366      1.00000
      8       2.4224      1.00000
      9       3.7929     -0.00067
     10       4.1119     -0.00000
     11       6.2521     -0.00000
     12       6.7086     -0.00000
     13       7.7276     -0.00000
     14       8.4602     -0.00000
     15       8.9372      0.00000
     16       9.6867      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1695      1.00000
      2      -3.1400      1.00000
      3      -2.2245      1.00000
      4      -2.2123      1.00000
      5      -1.0745      1.00000
      6      -0.6797      1.00000
      7       0.8417      1.00000
      8       1.6003      1.00000
      9       3.5859     -0.02378
     10       3.7343     -0.00244
     11       5.8348     -0.00000
     12       6.2194     -0.00000
     13       7.3986     -0.00000
     14       8.1807     -0.00000
     15       9.0052      0.00000
     16       9.2955      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1695      1.00000
      2      -3.1400      1.00000
      3      -2.2245      1.00000
      4      -2.2123      1.00000
      5      -1.0745      1.00000
      6      -0.6797      1.00000
      7       0.8417      1.00000
      8       1.6003      1.00000
      9       3.5859     -0.02378
     10       3.7343     -0.00244
     11       5.8348     -0.00000
     12       6.2194     -0.00000
     13       7.3987     -0.00000
     14       8.1807     -0.00000
     15       9.0016      0.00000
     16       9.2924      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1695      1.00000
      2      -3.1400      1.00000
      3      -2.2245      1.00000
      4      -2.2123      1.00000
      5      -1.0745      1.00000
      6      -0.6797      1.00000
      7       0.8417      1.00000
      8       1.6003      1.00000
      9       3.5859     -0.02378
     10       3.7343     -0.00244
     11       5.8348     -0.00000
     12       6.2194     -0.00000
     13       7.3987     -0.00000
     14       8.1807     -0.00000
     15       9.0016      0.00000
     16       9.2898      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8876      1.00000
      2      -6.9488      1.00000
      3      -5.5652      1.00000
      4      -3.6847      1.00000
      5      -1.2158      1.00000
      6       1.4363      1.00000
      7       4.3275     -0.00000
      8       5.4871     -0.00000
      9       5.8763     -0.00000
     10       6.5013     -0.00000
     11       6.7979     -0.00000
     12       7.3103     -0.00000
     13       7.7835     -0.00000
     14       7.8896     -0.00000
     15       8.0292     -0.00000
     16       9.8066      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8876      1.00000
      2      -6.9488      1.00000
      3      -5.5652      1.00000
      4      -3.6847      1.00000
      5      -1.2158      1.00000
      6       1.4363      1.00000
      7       4.3275     -0.00000
      8       5.4871     -0.00000
      9       5.8763     -0.00000
     10       6.5013     -0.00000
     11       6.7979     -0.00000
     12       7.3103     -0.00000
     13       7.7834     -0.00000
     14       7.8896     -0.00000
     15       8.0291     -0.00000
     16       9.7305      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8876      1.00000
      2      -6.9488      1.00000
      3      -5.5652      1.00000
      4      -3.6847      1.00000
      5      -1.2158      1.00000
      6       1.4363      1.00000
      7       4.3275     -0.00000
      8       5.4871     -0.00000
      9       5.8763     -0.00000
     10       6.5013     -0.00000
     11       6.7979     -0.00000
     12       7.3103     -0.00000
     13       7.7834     -0.00000
     14       7.8896     -0.00000
     15       8.0291     -0.00000
     16       9.5130      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1452      1.00000
      2      -5.2026      1.00000
      3      -3.8140      1.00000
      4      -1.9479      1.00000
      5       0.4335      1.00000
      6       1.9457      1.00000
      7       2.7864      1.00169
      8       3.5254     -0.03498
      9       4.4472     -0.00000
     10       4.6341     -0.00000
     11       5.5027     -0.00000
     12       6.0794     -0.00000
     13       6.6421     -0.00000
     14       7.1720     -0.00000
     15       8.4712     -0.00000
     16       8.8506      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1452      1.00000
      2      -5.2026      1.00000
      3      -3.8140      1.00000
      4      -1.9479      1.00000
      5       0.4335      1.00000
      6       1.9457      1.00000
      7       2.7864      1.00169
      8       3.5254     -0.03498
      9       4.4472     -0.00000
     10       4.6341     -0.00000
     11       5.5027     -0.00000
     12       6.0794     -0.00000
     13       6.6420     -0.00000
     14       7.1721     -0.00000
     15       8.5843     -0.00000
     16       9.1677      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1452      1.00000
      2      -5.2026      1.00000
      3      -3.8140      1.00000
      4      -1.9479      1.00000
      5       0.4335      1.00000
      6       1.9457      1.00000
      7       2.7864      1.00169
      8       3.5254     -0.03498
      9       4.4472     -0.00000
     10       4.6341     -0.00000
     11       5.5027     -0.00000
     12       6.0794     -0.00000
     13       6.6420     -0.00000
     14       7.1721     -0.00000
     15       8.5635     -0.00000
     16       9.0119      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1452      1.00000
      2      -5.2026      1.00000
      3      -3.8140      1.00000
      4      -1.9479      1.00000
      5       0.4335      1.00000
      6       1.9457      1.00000
      7       2.7864      1.00169
      8       3.5254     -0.03498
      9       4.4472     -0.00000
     10       4.6341     -0.00000
     11       5.5027     -0.00000
     12       6.0794     -0.00000
     13       6.6421     -0.00000
     14       7.1721     -0.00000
     15       8.4714     -0.00000
     16       8.8384      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1452      1.00000
      2      -5.2026      1.00000
      3      -3.8140      1.00000
      4      -1.9479      1.00000
      5       0.4335      1.00000
      6       1.9457      1.00000
      7       2.7864      1.00169
      8       3.5254     -0.03498
      9       4.4472     -0.00000
     10       4.6341     -0.00000
     11       5.5027     -0.00000
     12       6.0794     -0.00000
     13       6.6421     -0.00000
     14       7.1722     -0.00000
     15       8.4776     -0.00000
     16       9.0333      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1452      1.00000
      2      -5.2026      1.00000
      3      -3.8140      1.00000
      4      -1.9479      1.00000
      5       0.4335      1.00000
      6       1.9457      1.00000
      7       2.7864      1.00169
      8       3.5254     -0.03498
      9       4.4472     -0.00000
     10       4.6341     -0.00000
     11       5.5027     -0.00000
     12       6.0794     -0.00000
     13       6.6420     -0.00000
     14       7.1720     -0.00000
     15       8.7978      0.00000
     16       9.1958      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8986      1.00000
      2      -2.9579      1.00000
      3      -1.5900      1.00000
      4      -1.1664      1.00000
      5      -0.3307      1.00000
      6       0.2008      1.00000
      7       1.3175      1.00000
      8       2.8111      1.00282
      9       3.1884      0.81311
     10       4.1138     -0.00000
     11       4.8276     -0.00000
     12       5.6177     -0.00000
     13       5.8912     -0.00000
     14       6.7882     -0.00000
     15       7.9275     -0.00000
     16       8.2975     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8986      1.00000
      2      -2.9579      1.00000
      3      -1.5900      1.00000
      4      -1.1664      1.00000
      5      -0.3307      1.00000
      6       0.2008      1.00000
      7       1.3175      1.00000
      8       2.8111      1.00282
      9       3.1884      0.81312
     10       4.1138     -0.00000
     11       4.8276     -0.00000
     12       5.6177     -0.00000
     13       5.8912     -0.00000
     14       6.7883     -0.00000
     15       7.9240     -0.00000
     16       8.3833     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8986      1.00000
      2      -2.9579      1.00000
      3      -1.5900      1.00000
      4      -1.1664      1.00000
      5      -0.3307      1.00000
      6       0.2008      1.00000
      7       1.3175      1.00000
      8       2.8111      1.00282
      9       3.1884      0.81310
     10       4.1138     -0.00000
     11       4.8276     -0.00000
     12       5.6177     -0.00000
     13       5.8912     -0.00000
     14       6.7882     -0.00000
     15       7.9230     -0.00000
     16       8.3242     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8986      1.00000
      2      -2.9579      1.00000
      3      -1.5900      1.00000
      4      -1.1664      1.00000
      5      -0.3307      1.00000
      6       0.2008      1.00000
      7       1.3175      1.00000
      8       2.8111      1.00282
      9       3.1884      0.81311
     10       4.1138     -0.00000
     11       4.8276     -0.00000
     12       5.6177     -0.00000
     13       5.8912     -0.00000
     14       6.7882     -0.00000
     15       7.9251     -0.00000
     16       8.4260     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8986      1.00000
      2      -2.9579      1.00000
      3      -1.5900      1.00000
      4      -1.1664      1.00000
      5      -0.3307      1.00000
      6       0.2008      1.00000
      7       1.3175      1.00000
      8       2.8111      1.00282
      9       3.1884      0.81309
     10       4.1138     -0.00000
     11       4.8276     -0.00000
     12       5.6177     -0.00000
     13       5.8912     -0.00000
     14       6.7882     -0.00000
     15       7.9251     -0.00000
     16       8.3622     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8986      1.00000
      2      -2.9579      1.00000
      3      -1.5900      1.00000
      4      -1.1664      1.00000
      5      -0.3307      1.00000
      6       0.2008      1.00000
      7       1.3175      1.00000
      8       2.8111      1.00282
      9       3.1884      0.81312
     10       4.1138     -0.00000
     11       4.8276     -0.00000
     12       5.6177     -0.00000
     13       5.8912     -0.00000
     14       6.7882     -0.00000
     15       7.9368     -0.00000
     16       8.3982     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1466      1.00000
      2      -3.2059      1.00000
      3      -1.8262      1.00000
      4      -0.0417      1.00000
      5       1.2459      1.00000
      6       1.2571      1.00000
      7       1.7587      1.00000
      8       2.1836      1.00000
      9       2.9225      1.01720
     10       3.4457     -0.00776
     11       4.2080     -0.00000
     12       5.3055     -0.00000
     13       5.3720     -0.00000
     14       6.0359     -0.00000
     15       7.8796     -0.00000
     16       8.0352     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1466      1.00000
      2      -3.2059      1.00000
      3      -1.8262      1.00000
      4      -0.0417      1.00000
      5       1.2459      1.00000
      6       1.2571      1.00000
      7       1.7587      1.00000
      8       2.1837      1.00000
      9       2.9225      1.01720
     10       3.4457     -0.00776
     11       4.2080     -0.00000
     12       5.3055     -0.00000
     13       5.3720     -0.00000
     14       6.0359     -0.00000
     15       7.8566     -0.00000
     16       7.9239     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1466      1.00000
      2      -3.2059      1.00000
      3      -1.8262      1.00000
      4      -0.0417      1.00000
      5       1.2459      1.00000
      6       1.2571      1.00000
      7       1.7587      1.00000
      8       2.1837      1.00000
      9       2.9225      1.01720
     10       3.4457     -0.00776
     11       4.2080     -0.00000
     12       5.3055     -0.00000
     13       5.3720     -0.00000
     14       6.0359     -0.00000
     15       7.8823     -0.00000
     16       7.9397     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6692      1.00000
      2      -1.6370      1.00000
      3      -0.7513      1.00000
      4      -0.7231      1.00000
      5       0.3755      1.00000
      6       0.7461      1.00000
      7       1.0460      1.00000
      8       1.7850      1.00000
      9       2.3352      1.00000
     10       2.6005      1.00001
     11       3.9192     -0.00002
     12       5.2051     -0.00000
     13       5.4268     -0.00000
     14       5.6171     -0.00000
     15       7.3095     -0.00000
     16       7.6734     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6692      1.00000
      2      -1.6370      1.00000
      3      -0.7513      1.00000
      4      -0.7231      1.00000
      5       0.3755      1.00000
      6       0.7461      1.00000
      7       1.0460      1.00000
      8       1.7850      1.00000
      9       2.3352      1.00000
     10       2.6005      1.00001
     11       3.9192     -0.00002
     12       5.2051     -0.00000
     13       5.4268     -0.00000
     14       5.6171     -0.00000
     15       7.3091     -0.00000
     16       7.6354     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6692      1.00000
      2      -1.6370      1.00000
      3      -0.7513      1.00000
      4      -0.7231      1.00000
      5       0.3755      1.00000
      6       0.7461      1.00000
      7       1.0460      1.00000
      8       1.7850      1.00000
      9       2.3352      1.00000
     10       2.6005      1.00001
     11       3.9192     -0.00002
     12       5.2051     -0.00000
     13       5.4268     -0.00000
     14       5.6171     -0.00000
     15       7.3065     -0.00000
     16       7.6473     -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
116.321 -62.127   0.000  -0.067  -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
 -0.067   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      0.0012: real time      0.0012
    FORHF :  cpu time    200.1708: real time    200.9173
    FORNL :  cpu time      0.2602: real time      0.2619
    FORCOR:  cpu time      1.2574: real time      1.2601
    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
 -----------------------------------------------------------------------------------------------
   -.669E-05 -.312E-05 0.183E+03   0.505E-13 0.258E-13 -.182E+03   0.853E-05 0.345E-05 -.124E+01
   0.676E-06 0.207E-05 0.914E+02   -.448E-14 0.402E-14 -.915E+02   -.232E-05 -.258E-05 0.355E+00
   0.402E-06 0.195E-05 0.212E+00   -.145E-12 -.877E-13 -.132E+00   0.269E-05 -.243E-05 -.182E+00
   0.340E-05 0.564E-05 -.930E+02   0.144E-12 0.831E-13 0.929E+02   -.644E-05 -.448E-05 0.630E-01
   0.263E-05 0.193E-05 -.182E+03   -.405E-13 -.219E-13 0.181E+03   -.275E-05 -.210E-05 0.976E+00
 -----------------------------------------------------------------------------------------------
   0.624E-06 0.898E-05 0.105E-01   0.439E-14 0.346E-14 0.000E+00   -.288E-06 -.815E-05 -.285E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001     -0.000000     -0.085392
      0.00000      0.00000      2.33311        -0.000002     -0.000001      0.186498
      1.42873      0.82488      4.66621         0.000003     -0.000001     -0.093986
      2.85746      1.64976      6.96605        -0.000002      0.000002      0.000635
      0.00000      0.00000      9.34809        -0.000000     -0.000000     -0.007755
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000001     -0.018285


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88668269 eV

  energy  without entropy=      -13.88605766  energy(sigma->0) =      -13.88647435
 
 d Force = 0.9949678E-05[-0.469E-05, 0.246E-04]  d Energy = 0.1165333E-04-0.170E-05
 d Force =-0.1702311E+00[-0.170E+00,-0.170E+00]  d Ewald  =-0.1702311E+00-0.221E-08


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


    POTLOK:  cpu time      1.2546: real time      1.2574


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.292E-05   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   6.1714
 eigenvalue spectrum of G is  6.1714  6.1714


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


    WAVPRE:  cpu time      0.0040: real time      0.0614
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0505: real time      0.0506
    POTLOK:  cpu time      1.2721: real time      1.2750
    EDDIAG:  cpu time    259.9559: real time    260.9423
    CHARGE:  cpu time      0.1414: real time      0.1420
 writing wavefunctions
     LOOP+:  cpu time   3340.5726: real time   3353.3870


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


    POTLOK:  cpu time      0.4570: real time      0.4583
    SETDIJ:  cpu time      0.7945: real time      0.7960
    TRIAL :  cpu time    260.0955: real time    261.0806
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1413: real time      0.1419
    --------------------------------------------
      LOOP:  cpu time    261.4960: real time    262.5181

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1148948E-02  (-0.5167542E-02)
 number of electron      15.0000000 magnetization      -0.0000022
 augmentation part       -0.0011364 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.88684633
  -Hartree energ DENC   =      -705.45757885
  -exchange      EXHF   =        33.32326392
  -V(xc)+E(xc)   XCENC  =       -83.53573236
  PAW double counting   =    101703.22688025  -101602.27341592
  entropy T*S    EENTRO =        -0.00058217
  eigenvalues    EBANDS =       -34.63656005
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88553229 eV

  energy without entropy =      -13.88495012  energy(sigma->0) =      -13.88533823
  exchange ACFDT corr.  =        -0.00318964  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4569: real time      0.4583
    SETDIJ:  cpu time      0.7952: real time      0.7967
    TRIAL :  cpu time    260.9910: real time    261.9764
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1423: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time    262.3881: real time    263.3771

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6353584E-03  (-0.4674856E-02)
 number of electron      15.0000000 magnetization      -0.0000022
 augmentation part       -0.0011358 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.88684633
  -Hartree energ DENC   =      -705.51320254
  -exchange      EXHF   =        33.32355424
  -V(xc)+E(xc)   XCENC  =       -83.53565581
  PAW double counting   =    101705.48368735  -101604.53022277
  entropy T*S    EENTRO =        -0.00060663
  eigenvalues    EBANDS =       -34.58070581
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88489693 eV

  energy without entropy =      -13.88429030  energy(sigma->0) =      -13.88469472
  exchange ACFDT corr.  =        -0.00317068  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4571: real time      0.4584
    SETDIJ:  cpu time      0.7959: real time      0.7974
    TRIAL :  cpu time    260.7505: real time    261.7390
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1419: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time    262.1482: real time    263.1401

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1618115E-02  (-0.1423784E-04)
 number of electron      15.0000000 magnetization      -0.0000021
 augmentation part       -0.0011351 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.88684633
  -Hartree energ DENC   =      -705.48429679
  -exchange      EXHF   =        33.32342000
  -V(xc)+E(xc)   XCENC  =       -83.53568618
  PAW double counting   =    101705.33508243  -101604.38160185
  entropy T*S    EENTRO =        -0.00060625
  eigenvalues    EBANDS =       -34.61105660
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88651504 eV

  energy without entropy =      -13.88590880  energy(sigma->0) =      -13.88631296
  exchange ACFDT corr.  =        -0.00322762  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4573: real time      0.4586
    SETDIJ:  cpu time      0.7957: real time      0.7973
    TRIAL :  cpu time    261.2645: real time    262.2543
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1412: real time      0.1419
    --------------------------------------------
      LOOP:  cpu time    262.6614: real time    263.6548

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1357685E-04  (-0.7115091E-03)
 number of electron      15.0000000 magnetization      -0.0000021
 augmentation part       -0.0011344 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.88684633
  -Hartree energ DENC   =      -705.48276714
  -exchange      EXHF   =        33.32343289
  -V(xc)+E(xc)   XCENC  =       -83.53568260
  PAW double counting   =    101706.37277833  -101605.41930845
  entropy T*S    EENTRO =        -0.00059348
  eigenvalues    EBANDS =       -34.61260599
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88652862 eV

  energy without entropy =      -13.88593514  energy(sigma->0) =      -13.88633079
  exchange ACFDT corr.  =        -0.00318246  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4575: real time      0.4588
    SETDIJ:  cpu time      0.7966: real time      0.7980
    TRIAL :  cpu time    260.9582: real time    261.9404
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1415: real time      0.1421
    --------------------------------------------
      LOOP:  cpu time    262.3562: real time    263.3418

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9309623E-04  (-0.6568912E-03)
 number of electron      15.0000000 magnetization      -0.0000020
 augmentation part       -0.0011336 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.88684633
  -Hartree energ DENC   =      -705.49652460
  -exchange      EXHF   =        33.32351368
  -V(xc)+E(xc)   XCENC  =       -83.53566476
  PAW double counting   =    101707.98755389  -101607.03409958
  entropy T*S    EENTRO =        -0.00060236
  eigenvalues    EBANDS =       -34.59885125
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88643553 eV

  energy without entropy =      -13.88583317  energy(sigma->0) =      -13.88623474
  exchange ACFDT corr.  =        -0.00317601  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4569: real time      0.4582
    SETDIJ:  cpu time      0.7934: real time      0.7949
    TRIAL :  cpu time    260.7759: real time    261.7581
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1418: real time      0.1424
    --------------------------------------------
      LOOP:  cpu time    262.1708: real time    263.1564

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2266880E-03  (-0.2584358E-05)
 number of electron      15.0000000 magnetization      -0.0000020
 augmentation part       -0.0011329 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.88684633
  -Hartree energ DENC   =      -705.48503913
  -exchange      EXHF   =        33.32345353
  -V(xc)+E(xc)   XCENC  =       -83.53567910
  PAW double counting   =    101708.53242966  -101607.57896352
  entropy T*S    EENTRO =        -0.00060159
  eigenvalues    EBANDS =       -34.61049186
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88666221 eV

  energy without entropy =      -13.88606063  energy(sigma->0) =      -13.88646168
  exchange ACFDT corr.  =        -0.00318031  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4568: real time      0.4581
    SETDIJ:  cpu time      0.7935: real time      0.7950
    TRIAL :  cpu time    260.4732: real time    261.4563
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1419: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time    261.8680: real time    262.8546

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2476170E-05  (-0.9945382E-04)
 number of electron      15.0000000 magnetization      -0.0000019
 augmentation part       -0.0011323 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.88684633
  -Hartree energ DENC   =      -705.48624441
  -exchange      EXHF   =        33.32345519
  -V(xc)+E(xc)   XCENC  =       -83.53567894
  PAW double counting   =    101709.46352384  -101608.51005770
  entropy T*S    EENTRO =        -0.00059656
  eigenvalues    EBANDS =       -34.60929167
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88666469 eV

  energy without entropy =      -13.88606813  energy(sigma->0) =      -13.88646584
  exchange ACFDT corr.  =        -0.00317993  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4570: real time      0.4583
    SETDIJ:  cpu time      0.7955: real time      0.7970
    TRIAL :  cpu time    260.5643: real time    261.5579
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1418: real time      0.1424
    --------------------------------------------
      LOOP:  cpu time    261.9613: real time    262.9583

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1309531E-04  (-0.9230773E-04)
 number of electron      15.0000000 magnetization      -0.0000018
 augmentation part       -0.0011316 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.88684633
  -Hartree energ DENC   =      -705.49193822
  -exchange      EXHF   =        33.32348295
  -V(xc)+E(xc)   XCENC  =       -83.53567351
  PAW double counting   =    101710.55859692  -101609.60512737
  entropy T*S    EENTRO =        -0.00060001
  eigenvalues    EBANDS =       -34.60362638
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88665159 eV

  energy without entropy =      -13.88605158  energy(sigma->0) =      -13.88645159
  exchange ACFDT corr.  =        -0.00317740  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4572: real time      0.4585
    SETDIJ:  cpu time      0.7973: real time      0.7988
    TRIAL :  cpu time    260.6693: real time    261.6504
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1422: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time    262.0687: real time    263.0532

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3185613E-04  (-0.4287625E-06)
 number of electron      15.0000000 magnetization      -0.0000018
 augmentation part       -0.0011310 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.88684633
  -Hartree energ DENC   =      -705.48689273
  -exchange      EXHF   =        33.32345990
  -V(xc)+E(xc)   XCENC  =       -83.53567896
  PAW double counting   =    101711.31017452  -101610.35670796
  entropy T*S    EENTRO =        -0.00059984
  eigenvalues    EBANDS =       -34.60866880
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88668345 eV

  energy without entropy =      -13.88608361  energy(sigma->0) =      -13.88648350
  exchange ACFDT corr.  =        -0.00317904  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4573: real time      0.4586
    SETDIJ:  cpu time      0.7946: real time      0.7962
    TRIAL :  cpu time    260.8683: real time    261.8311
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1417: real time      0.1424
    --------------------------------------------
      LOOP:  cpu time    262.2646: real time    263.2309

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4039773E-06  (-0.1397001E-04)
 number of electron      15.0000000 magnetization      -0.0000017
 augmentation part       -0.0011305 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.88684633
  -Hartree energ DENC   =      -705.48675618
  -exchange      EXHF   =        33.32346177
  -V(xc)+E(xc)   XCENC  =       -83.53567847
  PAW double counting   =    101712.23340469  -101611.27993928
  entropy T*S    EENTRO =        -0.00059781
  eigenvalues    EBANDS =       -34.60880712
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88668385 eV

  energy without entropy =      -13.88608604  energy(sigma->0) =      -13.88648458
  exchange ACFDT corr.  =        -0.00317891  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4566: real time      0.4579
    SETDIJ:  cpu time      0.7951: real time      0.7967
    TRIAL :  cpu time    260.6077: real time    261.5919
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1415: real time      0.1422
    --------------------------------------------
      LOOP:  cpu time    262.0036: real time    262.9913

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1813426E-05  (-0.1295073E-04)
 number of electron      15.0000000 magnetization      -0.0000017
 augmentation part       -0.0011300 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.88684633
  -Hartree energ DENC   =      -705.48933269
  -exchange      EXHF   =        33.32347598
  -V(xc)+E(xc)   XCENC  =       -83.53567525
  PAW double counting   =    101713.21852715  -101612.26506803
  entropy T*S    EENTRO =        -0.00059891
  eigenvalues    EBANDS =       -34.60624196
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88668204 eV

  energy without entropy =      -13.88608313  energy(sigma->0) =      -13.88648240
  exchange ACFDT corr.  =        -0.00317788  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4568: real time      0.4581
    SETDIJ:  cpu time      0.7946: real time      0.7961
    TRIAL :  cpu time    260.8950: real time    261.8927
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    260.6283: real time    261.6229
    CHARGE:  cpu time      0.1418: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time    522.9194: real time    524.9151

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4483903E-05  (-0.6542894E-07)
 number of electron      15.0000000 magnetization      -0.0000016
 augmentation part       -0.0011295 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.88684633
  -Hartree energ DENC   =      -705.48813422
  -exchange      EXHF   =        33.32347188
  -V(xc)+E(xc)   XCENC  =       -83.53567595
  PAW double counting   =    101713.97712611  -101613.02366241
  entropy T*S    EENTRO =        -0.00059881
  eigenvalues    EBANDS =       -34.60744266
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88668653 eV

  energy without entropy =      -13.88608771  energy(sigma->0) =      -13.88648692
  exchange ACFDT corr.  =        -0.00317840  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0218


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7967       2 -69.7063       3 -69.7639       4 -69.7017       5 -69.8215
 
 
 
 E-fermi :   3.2688     XC(G=0):  -5.1129     alpha+bet : -8.9779

 Fermi energy:         3.2687659335

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8645      1.00000
      2      -9.9328      1.00000
      3      -8.5643      1.00000
      4      -6.6956      1.00000
      5      -4.2544      1.00000
      6      -1.5048      1.00000
      7       1.7473      1.00000
      8       4.6680     -0.00000
      9       5.3563     -0.00000
     10       7.9087     -0.00000
     11       8.0022     -0.00000
     12      11.8871      0.00000
     13      12.2021      0.00000
     14      16.0813      0.00000
     15      16.1897      0.00000
     16      16.3577      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6168      1.00000
      2      -9.6845      1.00000
      3      -8.3147      1.00000
      4      -6.4441      1.00000
      5      -3.9977      1.00000
      6      -1.2539      1.00000
      7       2.0016      1.00000
      8       4.8860     -0.00000
      9       5.5640     -0.00000
     10       8.1082     -0.00000
     11       8.1979     -0.00000
     12      12.0258      0.00000
     13      12.3036      0.00000
     14      12.8425      0.00000
     15      13.6098      0.00000
     16      14.2019      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6168      1.00000
      2      -9.6845      1.00000
      3      -8.3147      1.00000
      4      -6.4441      1.00000
      5      -3.9977      1.00000
      6      -1.2539      1.00000
      7       2.0016      1.00000
      8       4.8860     -0.00000
      9       5.5640     -0.00000
     10       8.1082     -0.00000
     11       8.1979     -0.00000
     12      12.0258      0.00000
     13      12.3036      0.00000
     14      12.8425      0.00000
     15      13.6104      0.00000
     16      14.2633      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6168      1.00000
      2      -9.6845      1.00000
      3      -8.3147      1.00000
      4      -6.4441      1.00000
      5      -3.9977      1.00000
      6      -1.2539      1.00000
      7       2.0016      1.00000
      8       4.8860     -0.00000
      9       5.5640     -0.00000
     10       8.1082     -0.00000
     11       8.1979     -0.00000
     12      12.0258      0.00000
     13      12.3036      0.00000
     14      12.8425      0.00000
     15      13.6102      0.00000
     16      14.4737      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8735      1.00000
      2      -8.9394      1.00000
      3      -7.5657      1.00000
      4      -5.6903      1.00000
      5      -3.2304      1.00000
      6      -0.5047      1.00000
      7       2.7379      1.00056
      8       5.5109     -0.00000
      9       6.1780     -0.00000
     10       8.3963     -0.00000
     11       8.7442      0.00000
     12       9.2863      0.00000
     13       9.7398      0.00000
     14      10.8156      0.00000
     15      12.2976      0.00000
     16      12.6397      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8735      1.00000
      2      -8.9394      1.00000
      3      -7.5657      1.00000
      4      -5.6903      1.00000
      5      -3.2304      1.00000
      6      -0.5047      1.00000
      7       2.7379      1.00056
      8       5.5109     -0.00000
      9       6.1780     -0.00000
     10       8.3963     -0.00000
     11       8.7442      0.00000
     12       9.2863      0.00000
     13       9.7398      0.00000
     14      10.8156      0.00000
     15      12.5198      0.00000
     16      12.6668      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8735      1.00000
      2      -8.9394      1.00000
      3      -7.5657      1.00000
      4      -5.6903      1.00000
      5      -3.2304      1.00000
      6      -0.5047      1.00000
      7       2.7379      1.00056
      8       5.5109     -0.00000
      9       6.1780     -0.00000
     10       8.3963     -0.00000
     11       8.7442      0.00000
     12       9.2863      0.00000
     13       9.7398      0.00000
     14      10.8156      0.00000
     15      12.2935      0.00000
     16      12.6312      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6337      1.00000
      2      -7.6961      1.00000
      3      -6.3160      1.00000
      4      -4.4355      1.00000
      5      -1.9642      1.00000
      6       0.7183      1.00000
      7       3.7499     -0.00175
      8       5.0364     -0.00000
      9       5.9730     -0.00000
     10       6.7156     -0.00000
     11       7.1843     -0.00000
     12       7.3340     -0.00000
     13       8.8189      0.00000
     14       9.7186      0.00000
     15       9.9628      0.00000
     16      11.3263      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6337      1.00000
      2      -7.6961      1.00000
      3      -6.3160      1.00000
      4      -4.4355      1.00000
      5      -1.9642      1.00000
      6       0.7183      1.00000
      7       3.7499     -0.00175
      8       5.0364     -0.00000
      9       5.9730     -0.00000
     10       6.7156     -0.00000
     11       7.1843     -0.00000
     12       7.3340     -0.00000
     13       8.8189      0.00000
     14       9.7183      0.00000
     15       9.9626      0.00000
     16      10.8695      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6337      1.00000
      2      -7.6961      1.00000
      3      -6.3160      1.00000
      4      -4.4355      1.00000
      5      -1.9642      1.00000
      6       0.7183      1.00000
      7       3.7499     -0.00175
      8       5.0364     -0.00000
      9       5.9730     -0.00000
     10       6.7156     -0.00000
     11       7.1843     -0.00000
     12       7.3340     -0.00000
     13       8.8189      0.00000
     14       9.7183      0.00000
     15       9.9626      0.00000
     16      10.8697      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8944      1.00000
      2      -5.9516      1.00000
      3      -4.5647      1.00000
      4      -2.6896      1.00000
      5      -0.2811      1.00000
      6       1.2184      1.00000
      7       2.1075      1.00000
      8       2.8690      1.00805
      9       3.7838     -0.00083
     10       5.4803     -0.00000
     11       5.7072     -0.00000
     12       7.7221     -0.00000
     13       8.1967     -0.00000
     14       8.6821     -0.00000
     15       9.9720      0.00000
     16      11.0733      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8944      1.00000
      2      -5.9516      1.00000
      3      -4.5647      1.00000
      4      -2.6896      1.00000
      5      -0.2811      1.00000
      6       1.2184      1.00000
      7       2.1075      1.00000
      8       2.8690      1.00805
      9       3.7838     -0.00083
     10       5.4803     -0.00000
     11       5.7072     -0.00000
     12       7.7221     -0.00000
     13       8.1967     -0.00000
     14       8.6821     -0.00000
     15       9.9855      0.00000
     16      10.9791      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8944      1.00000
      2      -5.9516      1.00000
      3      -4.5647      1.00000
      4      -2.6896      1.00000
      5      -0.2811      1.00000
      6       1.2184      1.00000
      7       2.1075      1.00000
      8       2.8690      1.00805
      9       3.7838     -0.00083
     10       5.4803     -0.00000
     11       5.7072     -0.00000
     12       7.7220     -0.00000
     13       8.1967     -0.00000
     14       8.6821     -0.00000
     15       9.9682      0.00000
     16      10.9238      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6519      1.00000
      2      -3.7060      1.00000
      3      -2.3327      1.00000
      4      -1.9187      1.00000
      5      -1.0636      1.00000
      6      -0.5168      1.00000
      7       0.5907      1.00000
      8       2.1865      1.00000
      9       2.5968      1.00001
     10       4.6603     -0.00000
     11       4.8761     -0.00000
     12       7.1641     -0.00000
     13       7.6311     -0.00000
     14       9.7801      0.00000
     15       9.9942      0.00000
     16      10.5029      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6519      1.00000
      2      -3.7060      1.00000
      3      -2.3327      1.00000
      4      -1.9187      1.00000
      5      -1.0636      1.00000
      6      -0.5168      1.00000
      7       0.5907      1.00000
      8       2.1865      1.00000
      9       2.5968      1.00001
     10       4.6603     -0.00000
     11       4.8761     -0.00000
     12       7.1641     -0.00000
     13       7.6311     -0.00000
     14       9.7791      0.00000
     15       9.9957      0.00000
     16      10.5073      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6519      1.00000
      2      -3.7060      1.00000
      3      -2.3327      1.00000
      4      -1.9187      1.00000
      5      -1.0636      1.00000
      6      -0.5168      1.00000
      7       0.5907      1.00000
      8       2.1865      1.00000
      9       2.5968      1.00001
     10       4.6603     -0.00000
     11       4.8761     -0.00000
     12       7.1641     -0.00000
     13       7.6311     -0.00000
     14       9.7793      0.00000
     15       9.9900      0.00000
     16      10.5070      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1213      1.00000
      2      -9.1878      1.00000
      3      -7.8154      1.00000
      4      -5.9416      1.00000
      5      -3.4857      1.00000
      6      -0.7536      1.00000
      7       2.4978      1.00000
      8       5.3113     -0.00000
      9       5.9761     -0.00000
     10       8.4882     -0.00000
     11       8.5523     -0.00000
     12      11.0047      0.00000
     13      11.0399      0.00000
     14      11.5428      0.00000
     15      11.6949      0.00000
     16      12.6212      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1213      1.00000
      2      -9.1878      1.00000
      3      -7.8154      1.00000
      4      -5.9416      1.00000
      5      -3.4857      1.00000
      6      -0.7536      1.00000
      7       2.4978      1.00000
      8       5.3113     -0.00000
      9       5.9761     -0.00000
     10       8.4882     -0.00000
     11       8.5523     -0.00000
     12      11.0041      0.00000
     13      11.0404      0.00000
     14      11.5450      0.00000
     15      11.7014      0.00000
     16      12.5846      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1213      1.00000
      2      -9.1878      1.00000
      3      -7.8154      1.00000
      4      -5.9416      1.00000
      5      -3.4857      1.00000
      6      -0.7536      1.00000
      7       2.4978      1.00000
      8       5.3113     -0.00000
      9       5.9761     -0.00000
     10       8.4882     -0.00000
     11       8.5523     -0.00000
     12      11.0043      0.00000
     13      11.0404      0.00000
     14      11.5457      0.00000
     15      11.7086      0.00000
     16      12.6020      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1297      1.00000
      2      -8.1937      1.00000
      3      -6.8161      1.00000
      4      -4.9373      1.00000
      5      -2.4683      1.00000
      6       0.2365      1.00000
      7       3.4258      0.01397
      8       6.0034     -0.00000
      9       6.7261     -0.00000
     10       7.3066     -0.00000
     11       7.9230     -0.00000
     12       8.9733      0.00000
     13       9.1718      0.00000
     14       9.5889      0.00000
     15       9.8195      0.00000
     16      10.2672      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1297      1.00000
      2      -8.1937      1.00000
      3      -6.8161      1.00000
      4      -4.9373      1.00000
      5      -2.4683      1.00000
      6       0.2365      1.00000
      7       3.4258      0.01397
      8       6.0034     -0.00000
      9       6.7261     -0.00000
     10       7.3066     -0.00000
     11       7.9230     -0.00000
     12       8.9733      0.00000
     13       9.1718      0.00000
     14       9.5894      0.00000
     15       9.8193      0.00000
     16      10.2670      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1297      1.00000
      2      -8.1937      1.00000
      3      -6.8161      1.00000
      4      -4.9373      1.00000
      5      -2.4683      1.00000
      6       0.2365      1.00000
      7       3.4258      0.01396
      8       6.0034     -0.00000
      9       6.7261     -0.00000
     10       7.3066     -0.00000
     11       7.9230     -0.00000
     12       8.9733      0.00000
     13       9.1718      0.00000
     14       9.5890      0.00000
     15       9.8198      0.00000
     16      10.2709      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1297      1.00000
      2      -8.1937      1.00000
      3      -6.8161      1.00000
      4      -4.9373      1.00000
      5      -2.4683      1.00000
      6       0.2365      1.00000
      7       3.4258      0.01397
      8       6.0034     -0.00000
      9       6.7261     -0.00000
     10       7.3066     -0.00000
     11       7.9230     -0.00000
     12       8.9733      0.00000
     13       9.1718      0.00000
     14       9.5891      0.00000
     15       9.8194      0.00000
     16      10.2663      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1297      1.00000
      2      -8.1937      1.00000
      3      -6.8161      1.00000
      4      -4.9373      1.00000
      5      -2.4683      1.00000
      6       0.2365      1.00000
      7       3.4258      0.01396
      8       6.0034     -0.00000
      9       6.7261     -0.00000
     10       7.3066     -0.00000
     11       7.9230     -0.00000
     12       8.9734      0.00000
     13       9.1718      0.00000
     14       9.5892      0.00000
     15       9.8194      0.00000
     16      10.2745      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1297      1.00000
      2      -8.1937      1.00000
      3      -6.8161      1.00000
      4      -4.9373      1.00000
      5      -2.4683      1.00000
      6       0.2365      1.00000
      7       3.4258      0.01397
      8       6.0034     -0.00000
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     10       7.3066     -0.00000
     11       7.9230     -0.00000
     12       8.9733      0.00000
     13       9.1718      0.00000
     14       9.5890      0.00000
     15       9.8195      0.00000
     16      10.2667      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6402      1.00000
      2      -6.6999      1.00000
      3      -5.3153      1.00000
      4      -3.4351      1.00000
      5      -0.9726      1.00000
      6       1.6263      1.00000
      7       3.2061      0.75106
      8       4.2287     -0.00000
      9       5.1264     -0.00000
     10       5.6163     -0.00000
     11       7.1759     -0.00000
     12       7.5057     -0.00000
     13       8.0410     -0.00000
     14       8.5120     -0.00000
     15       9.0361      0.00000
     16       9.6392      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6402      1.00000
      2      -6.6999      1.00000
      3      -5.3153      1.00000
      4      -3.4351      1.00000
      5      -0.9726      1.00000
      6       1.6263      1.00000
      7       3.2061      0.75106
      8       4.2287     -0.00000
      9       5.1264     -0.00000
     10       5.6163     -0.00000
     11       7.1759     -0.00000
     12       7.5057     -0.00000
     13       8.0409     -0.00000
     14       8.5119     -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      -7.6402      1.00000
      2      -6.6999      1.00000
      3      -5.3153      1.00000
      4      -3.4351      1.00000
      5      -0.9726      1.00000
      6       1.6263      1.00000
      7       3.2061      0.75106
      8       4.2287     -0.00000
      9       5.1264     -0.00000
     10       5.6163     -0.00000
     11       7.1759     -0.00000
     12       7.5057     -0.00000
     13       8.0409     -0.00000
     14       8.5119     -0.00000
     15       9.0362      0.00000
     16       9.6384      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6402      1.00000
      2      -6.6999      1.00000
      3      -5.3153      1.00000
      4      -3.4351      1.00000
      5      -0.9726      1.00000
      6       1.6263      1.00000
      7       3.2061      0.75106
      8       4.2287     -0.00000
      9       5.1264     -0.00000
     10       5.6163     -0.00000
     11       7.1759     -0.00000
     12       7.5057     -0.00000
     13       8.0409     -0.00000
     14       8.5119     -0.00000
     15       9.0361      0.00000
     16       9.6383      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6402      1.00000
      2      -6.6999      1.00000
      3      -5.3153      1.00000
      4      -3.4351      1.00000
      5      -0.9726      1.00000
      6       1.6263      1.00000
      7       3.2061      0.75106
      8       4.2287     -0.00000
      9       5.1264     -0.00000
     10       5.6163     -0.00000
     11       7.1759     -0.00000
     12       7.5057     -0.00000
     13       8.0409     -0.00000
     14       8.5119     -0.00000
     15       9.0361      0.00000
     16       9.6423      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6402      1.00000
      2      -6.6999      1.00000
      3      -5.3153      1.00000
      4      -3.4351      1.00000
      5      -0.9726      1.00000
      6       1.6263      1.00000
      7       3.2061      0.75106
      8       4.2287     -0.00000
      9       5.1264     -0.00000
     10       5.6163     -0.00000
     11       7.1759     -0.00000
     12       7.5057     -0.00000
     13       8.0409     -0.00000
     14       8.5118     -0.00000
     15       9.0361      0.00000
     16       9.6797      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6486      1.00000
      2      -4.7035      1.00000
      3      -3.3168      1.00000
      4      -1.4734      1.00000
      5      -0.2257      1.00000
      6       0.4741      1.00000
      7       1.3364      1.00000
      8       2.4220      1.00000
      9       3.7926     -0.00067
     10       4.1115     -0.00000
     11       6.2519     -0.00000
     12       6.7085     -0.00000
     13       7.7270     -0.00000
     14       8.4726     -0.00000
     15       8.9514      0.00000
     16       9.6840      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6486      1.00000
      2      -4.7035      1.00000
      3      -3.3168      1.00000
      4      -1.4734      1.00000
      5      -0.2257      1.00000
      6       0.4741      1.00000
      7       1.3364      1.00000
      8       2.4220      1.00000
      9       3.7926     -0.00067
     10       4.1115     -0.00000
     11       6.2519     -0.00000
     12       6.7085     -0.00000
     13       7.7270     -0.00000
     14       8.4599     -0.00000
     15       9.1414      0.00000
     16       9.7184      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6486      1.00000
      2      -4.7035      1.00000
      3      -3.3168      1.00000
      4      -1.4734      1.00000
      5      -0.2257      1.00000
      6       0.4741      1.00000
      7       1.3364      1.00000
      8       2.4220      1.00000
      9       3.7926     -0.00067
     10       4.1115     -0.00000
     11       6.2519     -0.00000
     12       6.7085     -0.00000
     13       7.7274     -0.00000
     14       8.4589     -0.00000
     15       8.9338      0.00000
     16       9.4305      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6486      1.00000
      2      -4.7035      1.00000
      3      -3.3168      1.00000
      4      -1.4734      1.00000
      5      -0.2257      1.00000
      6       0.4741      1.00000
      7       1.3364      1.00000
      8       2.4220      1.00000
      9       3.7926     -0.00067
     10       4.1115     -0.00000
     11       6.2519     -0.00000
     12       6.7085     -0.00000
     13       7.7272     -0.00000
     14       8.4634     -0.00000
     15       8.9338      0.00000
     16       9.5998      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6486      1.00000
      2      -4.7035      1.00000
      3      -3.3168      1.00000
      4      -1.4734      1.00000
      5      -0.2257      1.00000
      6       0.4741      1.00000
      7       1.3364      1.00000
      8       2.4220      1.00000
      9       3.7926     -0.00067
     10       4.1115     -0.00000
     11       6.2519     -0.00000
     12       6.7085     -0.00000
     13       7.7270     -0.00000
     14       8.4703     -0.00000
     15       8.9660      0.00000
     16       9.5603      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6486      1.00000
      2      -4.7035      1.00000
      3      -3.3168      1.00000
      4      -1.4734      1.00000
      5      -0.2257      1.00000
      6       0.4741      1.00000
      7       1.3364      1.00000
      8       2.4220      1.00000
      9       3.7926     -0.00067
     10       4.1115     -0.00000
     11       6.2519     -0.00000
     12       6.7085     -0.00000
     13       7.7270     -0.00000
     14       8.4590     -0.00000
     15       8.9338      0.00000
     16       9.4083      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1704      1.00000
      2      -3.1409      1.00000
      3      -2.2249      1.00000
      4      -2.2128      1.00000
      5      -1.0751      1.00000
      6      -0.6801      1.00000
      7       0.8413      1.00000
      8       1.5999      1.00000
      9       3.5858     -0.02376
     10       3.7341     -0.00242
     11       5.8345     -0.00000
     12       6.2192     -0.00000
     13       7.3979     -0.00000
     14       8.1805     -0.00000
     15       9.0023      0.00000
     16       9.3173      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1704      1.00000
      2      -3.1409      1.00000
      3      -2.2249      1.00000
      4      -2.2128      1.00000
      5      -1.0751      1.00000
      6      -0.6801      1.00000
      7       0.8413      1.00000
      8       1.5999      1.00000
      9       3.5858     -0.02376
     10       3.7341     -0.00242
     11       5.8345     -0.00000
     12       6.2192     -0.00000
     13       7.3979     -0.00000
     14       8.1805     -0.00000
     15       9.0012      0.00000
     16       9.2905      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1704      1.00000
      2      -3.1409      1.00000
      3      -2.2249      1.00000
      4      -2.2128      1.00000
      5      -1.0751      1.00000
      6      -0.6800      1.00000
      7       0.8413      1.00000
      8       1.5999      1.00000
      9       3.5858     -0.02376
     10       3.7341     -0.00242
     11       5.8345     -0.00000
     12       6.2192     -0.00000
     13       7.3979     -0.00000
     14       8.1805     -0.00000
     15       9.0012      0.00000
     16       9.2960      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8885      1.00000
      2      -6.9492      1.00000
      3      -5.5656      1.00000
      4      -3.6850      1.00000
      5      -1.2159      1.00000
      6       1.4361      1.00000
      7       4.3273     -0.00000
      8       5.4864     -0.00000
      9       5.8757     -0.00000
     10       6.5008     -0.00000
     11       6.7977     -0.00000
     12       7.3100     -0.00000
     13       7.7831     -0.00000
     14       7.8900     -0.00000
     15       8.0287     -0.00000
     16       9.4601      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8885      1.00000
      2      -6.9492      1.00000
      3      -5.5656      1.00000
      4      -3.6850      1.00000
      5      -1.2159      1.00000
      6       1.4361      1.00000
      7       4.3273     -0.00000
      8       5.4864     -0.00000
      9       5.8757     -0.00000
     10       6.5008     -0.00000
     11       6.7977     -0.00000
     12       7.3100     -0.00000
     13       7.7831     -0.00000
     14       7.8899     -0.00000
     15       8.0287     -0.00000
     16       9.5659      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8885      1.00000
      2      -6.9492      1.00000
      3      -5.5656      1.00000
      4      -3.6850      1.00000
      5      -1.2159      1.00000
      6       1.4361      1.00000
      7       4.3273     -0.00000
      8       5.4864     -0.00000
      9       5.8757     -0.00000
     10       6.5008     -0.00000
     11       6.7977     -0.00000
     12       7.3100     -0.00000
     13       7.7831     -0.00000
     14       7.8900     -0.00000
     15       8.0287     -0.00000
     16       9.4695      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1462      1.00000
      2      -5.2030      1.00000
      3      -3.8145      1.00000
      4      -1.9483      1.00000
      5       0.4333      1.00000
      6       1.9448      1.00000
      7       2.7860      1.00169
      8       3.5251     -0.03498
      9       4.4467     -0.00000
     10       4.6333     -0.00000
     11       5.5023     -0.00000
     12       6.0791     -0.00000
     13       6.6420     -0.00000
     14       7.1717     -0.00000
     15       8.5005     -0.00000
     16       8.8787      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1462      1.00000
      2      -5.2030      1.00000
      3      -3.8145      1.00000
      4      -1.9483      1.00000
      5       0.4333      1.00000
      6       1.9448      1.00000
      7       2.7860      1.00169
      8       3.5251     -0.03498
      9       4.4467     -0.00000
     10       4.6333     -0.00000
     11       5.5023     -0.00000
     12       6.0791     -0.00000
     13       6.6420     -0.00000
     14       7.1716     -0.00000
     15       8.4781     -0.00000
     16       8.8557      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1462      1.00000
      2      -5.2030      1.00000
      3      -3.8145      1.00000
      4      -1.9483      1.00000
      5       0.4333      1.00000
      6       1.9448      1.00000
      7       2.7860      1.00169
      8       3.5251     -0.03498
      9       4.4467     -0.00000
     10       4.6333     -0.00000
     11       5.5023     -0.00000
     12       6.0791     -0.00000
     13       6.6420     -0.00000
     14       7.1716     -0.00000
     15       8.4688     -0.00000
     16       8.8268      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1462      1.00000
      2      -5.2030      1.00000
      3      -3.8145      1.00000
      4      -1.9483      1.00000
      5       0.4333      1.00000
      6       1.9448      1.00000
      7       2.7860      1.00169
      8       3.5251     -0.03498
      9       4.4467     -0.00000
     10       4.6333     -0.00000
     11       5.5023     -0.00000
     12       6.0791     -0.00000
     13       6.6420     -0.00000
     14       7.1718     -0.00000
     15       8.4944     -0.00000
     16       8.8507      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1462      1.00000
      2      -5.2030      1.00000
      3      -3.8145      1.00000
      4      -1.9483      1.00000
      5       0.4333      1.00000
      6       1.9448      1.00000
      7       2.7860      1.00169
      8       3.5251     -0.03498
      9       4.4467     -0.00000
     10       4.6333     -0.00000
     11       5.5023     -0.00000
     12       6.0791     -0.00000
     13       6.6420     -0.00000
     14       7.1716     -0.00000
     15       8.4695     -0.00000
     16       8.8881      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1462      1.00000
      2      -5.2030      1.00000
      3      -3.8145      1.00000
      4      -1.9483      1.00000
      5       0.4333      1.00000
      6       1.9448      1.00000
      7       2.7860      1.00169
      8       3.5251     -0.03498
      9       4.4467     -0.00000
     10       4.6333     -0.00000
     11       5.5023     -0.00000
     12       6.0791     -0.00000
     13       6.6420     -0.00000
     14       7.1716     -0.00000
     15       8.6271     -0.00000
     16       9.1455      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8995      1.00000
      2      -2.9583      1.00000
      3      -1.5905      1.00000
      4      -1.1673      1.00000
      5      -0.3312      1.00000
      6       0.2004      1.00000
      7       1.3171      1.00000
      8       2.8109      1.00282
      9       3.1879      0.81312
     10       4.1130     -0.00000
     11       4.8273     -0.00000
     12       5.6175     -0.00000
     13       5.8910     -0.00000
     14       6.7878     -0.00000
     15       7.9258     -0.00000
     16       8.3206     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8995      1.00000
      2      -2.9583      1.00000
      3      -1.5905      1.00000
      4      -1.1673      1.00000
      5      -0.3312      1.00000
      6       0.2004      1.00000
      7       1.3171      1.00000
      8       2.8109      1.00282
      9       3.1879      0.81311
     10       4.1130     -0.00000
     11       4.8273     -0.00000
     12       5.6175     -0.00000
     13       5.8910     -0.00000
     14       6.7878     -0.00000
     15       7.9260     -0.00000
     16       8.3584     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8995      1.00000
      2      -2.9583      1.00000
      3      -1.5905      1.00000
      4      -1.1673      1.00000
      5      -0.3312      1.00000
      6       0.2004      1.00000
      7       1.3171      1.00000
      8       2.8109      1.00282
      9       3.1879      0.81313
     10       4.1130     -0.00000
     11       4.8273     -0.00000
     12       5.6175     -0.00000
     13       5.8910     -0.00000
     14       6.7878     -0.00000
     15       7.9223     -0.00000
     16       8.3905     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8995      1.00000
      2      -2.9583      1.00000
      3      -1.5905      1.00000
      4      -1.1673      1.00000
      5      -0.3312      1.00000
      6       0.2004      1.00000
      7       1.3171      1.00000
      8       2.8109      1.00282
      9       3.1879      0.81312
     10       4.1130     -0.00000
     11       4.8273     -0.00000
     12       5.6175     -0.00000
     13       5.8910     -0.00000
     14       6.7878     -0.00000
     15       7.9241     -0.00000
     16       8.3418     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8995      1.00000
      2      -2.9583      1.00000
      3      -1.5905      1.00000
      4      -1.1673      1.00000
      5      -0.3312      1.00000
      6       0.2004      1.00000
      7       1.3171      1.00000
      8       2.8109      1.00282
      9       3.1879      0.81313
     10       4.1130     -0.00000
     11       4.8273     -0.00000
     12       5.6175     -0.00000
     13       5.8910     -0.00000
     14       6.7878     -0.00000
     15       7.9447     -0.00000
     16       8.2904     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8995      1.00000
      2      -2.9583      1.00000
      3      -1.5905      1.00000
      4      -1.1673      1.00000
      5      -0.3312      1.00000
      6       0.2004      1.00000
      7       1.3171      1.00000
      8       2.8109      1.00282
      9       3.1879      0.81311
     10       4.1130     -0.00000
     11       4.8273     -0.00000
     12       5.6175     -0.00000
     13       5.8910     -0.00000
     14       6.7878     -0.00000
     15       7.9243     -0.00000
     16       8.4127     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1475      1.00000
      2      -3.2063      1.00000
      3      -1.8266      1.00000
      4      -0.0421      1.00000
      5       1.2449      1.00000
      6       1.2563      1.00000
      7       1.7583      1.00000
      8       2.1832      1.00000
      9       2.9224      1.01722
     10       3.4452     -0.00777
     11       4.2077     -0.00000
     12       5.3053     -0.00000
     13       5.3716     -0.00000
     14       6.0355     -0.00000
     15       7.8692     -0.00000
     16       8.0938     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1475      1.00000
      2      -3.2063      1.00000
      3      -1.8266      1.00000
      4      -0.0421      1.00000
      5       1.2449      1.00000
      6       1.2563      1.00000
      7       1.7583      1.00000
      8       2.1832      1.00000
      9       2.9224      1.01722
     10       3.4452     -0.00777
     11       4.2077     -0.00000
     12       5.3053     -0.00000
     13       5.3716     -0.00000
     14       6.0355     -0.00000
     15       7.8771     -0.00000
     16       7.9156     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1475      1.00000
      2      -3.2063      1.00000
      3      -1.8266      1.00000
      4      -0.0421      1.00000
      5       1.2449      1.00000
      6       1.2563      1.00000
      7       1.7583      1.00000
      8       2.1832      1.00000
      9       2.9224      1.01722
     10       3.4452     -0.00777
     11       4.2077     -0.00000
     12       5.3053     -0.00000
     13       5.3716     -0.00000
     14       6.0355     -0.00000
     15       7.8858     -0.00000
     16       7.9184     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6701      1.00000
      2      -1.6380      1.00000
      3      -0.7518      1.00000
      4      -0.7234      1.00000
      5       0.3749      1.00000
      6       0.7457      1.00000
      7       1.0451      1.00000
      8       1.7845      1.00000
      9       2.3350      1.00000
     10       2.6001      1.00001
     11       3.9188     -0.00002
     12       5.2051     -0.00000
     13       5.4265     -0.00000
     14       5.6167     -0.00000
     15       7.3055     -0.00000
     16       7.6337     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6701      1.00000
      2      -1.6380      1.00000
      3      -0.7518      1.00000
      4      -0.7234      1.00000
      5       0.3749      1.00000
      6       0.7457      1.00000
      7       1.0451      1.00000
      8       1.7845      1.00000
      9       2.3350      1.00000
     10       2.6001      1.00001
     11       3.9188     -0.00002
     12       5.2051     -0.00000
     13       5.4265     -0.00000
     14       5.6167     -0.00000
     15       7.3090     -0.00000
     16       7.6877     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6701      1.00000
      2      -1.6380      1.00000
      3      -0.7518      1.00000
      4      -0.7234      1.00000
      5       0.3749      1.00000
      6       0.7457      1.00000
      7       1.0451      1.00000
      8       1.7845      1.00000
      9       2.3350      1.00000
     10       2.6001      1.00001
     11       3.9188     -0.00002
     12       5.2051     -0.00000
     13       5.4265     -0.00000
     14       5.6167     -0.00000
     15       7.3054     -0.00000
     16       7.6567     -0.00000
 Fermi energy:         3.2687659335

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8645      1.00000
      2      -9.9328      1.00000
      3      -8.5643      1.00000
      4      -6.6956      1.00000
      5      -4.2544      1.00000
      6      -1.5048      1.00000
      7       1.7473      1.00000
      8       4.6680     -0.00000
      9       5.3563     -0.00000
     10       7.9087     -0.00000
     11       8.0022     -0.00000
     12      11.8871      0.00000
     13      12.2021      0.00000
     14      16.0866      0.00000
     15      16.1610      0.00000
     16      16.4221      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6168      1.00000
      2      -9.6845      1.00000
      3      -8.3147      1.00000
      4      -6.4441      1.00000
      5      -3.9977      1.00000
      6      -1.2539      1.00000
      7       2.0016      1.00000
      8       4.8860     -0.00000
      9       5.5640     -0.00000
     10       8.1082     -0.00000
     11       8.1979     -0.00000
     12      12.0258      0.00000
     13      12.3036      0.00000
     14      12.8425      0.00000
     15      13.6101      0.00000
     16      14.3640      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6168      1.00000
      2      -9.6845      1.00000
      3      -8.3147      1.00000
      4      -6.4441      1.00000
      5      -3.9977      1.00000
      6      -1.2539      1.00000
      7       2.0016      1.00000
      8       4.8860     -0.00000
      9       5.5640     -0.00000
     10       8.1082     -0.00000
     11       8.1979     -0.00000
     12      12.0258      0.00000
     13      12.3036      0.00000
     14      12.8425      0.00000
     15      13.6097      0.00000
     16      14.2529      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6168      1.00000
      2      -9.6845      1.00000
      3      -8.3147      1.00000
      4      -6.4441      1.00000
      5      -3.9977      1.00000
      6      -1.2539      1.00000
      7       2.0016      1.00000
      8       4.8860     -0.00000
      9       5.5640     -0.00000
     10       8.1082     -0.00000
     11       8.1979     -0.00000
     12      12.0258      0.00000
     13      12.3036      0.00000
     14      12.8425      0.00000
     15      13.6098      0.00000
     16      14.2850      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8735      1.00000
      2      -8.9394      1.00000
      3      -7.5657      1.00000
      4      -5.6903      1.00000
      5      -3.2304      1.00000
      6      -0.5047      1.00000
      7       2.7379      1.00056
      8       5.5109     -0.00000
      9       6.1780     -0.00000
     10       8.3963     -0.00000
     11       8.7442      0.00000
     12       9.2863      0.00000
     13       9.7398      0.00000
     14      10.8156      0.00000
     15      12.2956      0.00000
     16      12.6823      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8735      1.00000
      2      -8.9394      1.00000
      3      -7.5657      1.00000
      4      -5.6903      1.00000
      5      -3.2304      1.00000
      6      -0.5047      1.00000
      7       2.7379      1.00056
      8       5.5109     -0.00000
      9       6.1780     -0.00000
     10       8.3963     -0.00000
     11       8.7442      0.00000
     12       9.2863      0.00000
     13       9.7398      0.00000
     14      10.8156      0.00000
     15      12.2919      0.00000
     16      12.6310      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8735      1.00000
      2      -8.9394      1.00000
      3      -7.5657      1.00000
      4      -5.6903      1.00000
      5      -3.2304      1.00000
      6      -0.5047      1.00000
      7       2.7379      1.00056
      8       5.5109     -0.00000
      9       6.1780     -0.00000
     10       8.3963     -0.00000
     11       8.7442      0.00000
     12       9.2863      0.00000
     13       9.7398      0.00000
     14      10.8156      0.00000
     15      12.2923      0.00000
     16      12.6296      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6337      1.00000
      2      -7.6961      1.00000
      3      -6.3160      1.00000
      4      -4.4355      1.00000
      5      -1.9642      1.00000
      6       0.7183      1.00000
      7       3.7499     -0.00175
      8       5.0364     -0.00000
      9       5.9730     -0.00000
     10       6.7156     -0.00000
     11       7.1843     -0.00000
     12       7.3340     -0.00000
     13       8.8189      0.00000
     14       9.7183      0.00000
     15       9.9626      0.00000
     16      10.8706      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6337      1.00000
      2      -7.6961      1.00000
      3      -6.3160      1.00000
      4      -4.4355      1.00000
      5      -1.9642      1.00000
      6       0.7183      1.00000
      7       3.7499     -0.00175
      8       5.0364     -0.00000
      9       5.9730     -0.00000
     10       6.7156     -0.00000
     11       7.1843     -0.00000
     12       7.3340     -0.00000
     13       8.8189      0.00000
     14       9.7183      0.00000
     15       9.9626      0.00000
     16      10.8695      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6337      1.00000
      2      -7.6961      1.00000
      3      -6.3160      1.00000
      4      -4.4355      1.00000
      5      -1.9642      1.00000
      6       0.7183      1.00000
      7       3.7499     -0.00175
      8       5.0364     -0.00000
      9       5.9730     -0.00000
     10       6.7156     -0.00000
     11       7.1843     -0.00000
     12       7.3340     -0.00000
     13       8.8189      0.00000
     14       9.7183      0.00000
     15       9.9626      0.00000
     16      10.8696      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8944      1.00000
      2      -5.9516      1.00000
      3      -4.5647      1.00000
      4      -2.6896      1.00000
      5      -0.2811      1.00000
      6       1.2184      1.00000
      7       2.1075      1.00000
      8       2.8690      1.00805
      9       3.7838     -0.00083
     10       5.4803     -0.00000
     11       5.7072     -0.00000
     12       7.7220     -0.00000
     13       8.1967     -0.00000
     14       8.6821     -0.00000
     15       9.9682      0.00000
     16      10.9214      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8944      1.00000
      2      -5.9516      1.00000
      3      -4.5647      1.00000
      4      -2.6896      1.00000
      5      -0.2811      1.00000
      6       1.2184      1.00000
      7       2.1075      1.00000
      8       2.8690      1.00805
      9       3.7838     -0.00083
     10       5.4803     -0.00000
     11       5.7072     -0.00000
     12       7.7220     -0.00000
     13       8.1967     -0.00000
     14       8.6821     -0.00000
     15       9.9684      0.00000
     16      10.9379      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8944      1.00000
      2      -5.9516      1.00000
      3      -4.5647      1.00000
      4      -2.6896      1.00000
      5      -0.2811      1.00000
      6       1.2184      1.00000
      7       2.1075      1.00000
      8       2.8690      1.00805
      9       3.7838     -0.00083
     10       5.4803     -0.00000
     11       5.7072     -0.00000
     12       7.7221     -0.00000
     13       8.1967     -0.00000
     14       8.6821     -0.00000
     15       9.9683      0.00000
     16      10.9480      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6519      1.00000
      2      -3.7060      1.00000
      3      -2.3327      1.00000
      4      -1.9187      1.00000
      5      -1.0636      1.00000
      6      -0.5168      1.00000
      7       0.5907      1.00000
      8       2.1865      1.00000
      9       2.5968      1.00001
     10       4.6603     -0.00000
     11       4.8761     -0.00000
     12       7.1641     -0.00000
     13       7.6311     -0.00000
     14       9.7791      0.00000
     15       9.9978      0.00000
     16      10.5039      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6519      1.00000
      2      -3.7060      1.00000
      3      -2.3327      1.00000
      4      -1.9187      1.00000
      5      -1.0636      1.00000
      6      -0.5168      1.00000
      7       0.5907      1.00000
      8       2.1865      1.00000
      9       2.5968      1.00001
     10       4.6603     -0.00000
     11       4.8761     -0.00000
     12       7.1641     -0.00000
     13       7.6311     -0.00000
     14       9.7924      0.00000
     15      10.0122      0.00000
     16      10.4710      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6519      1.00000
      2      -3.7060      1.00000
      3      -2.3327      1.00000
      4      -1.9187      1.00000
      5      -1.0636      1.00000
      6      -0.5168      1.00000
      7       0.5907      1.00000
      8       2.1865      1.00000
      9       2.5968      1.00001
     10       4.6603     -0.00000
     11       4.8761     -0.00000
     12       7.1641     -0.00000
     13       7.6311     -0.00000
     14       9.7797      0.00000
     15       9.9915      0.00000
     16      10.5046      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1213      1.00000
      2      -9.1878      1.00000
      3      -7.8154      1.00000
      4      -5.9416      1.00000
      5      -3.4857      1.00000
      6      -0.7536      1.00000
      7       2.4978      1.00000
      8       5.3113     -0.00000
      9       5.9761     -0.00000
     10       8.4882     -0.00000
     11       8.5523     -0.00000
     12      11.0043      0.00000
     13      11.0407      0.00000
     14      11.5457      0.00000
     15      11.7080      0.00000
     16      12.5780      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1213      1.00000
      2      -9.1878      1.00000
      3      -7.8154      1.00000
      4      -5.9416      1.00000
      5      -3.4857      1.00000
      6      -0.7536      1.00000
      7       2.4978      1.00000
      8       5.3113     -0.00000
      9       5.9761     -0.00000
     10       8.4882     -0.00000
     11       8.5523     -0.00000
     12      11.0041      0.00000
     13      11.0401      0.00000
     14      11.5462      0.00000
     15      11.6935      0.00000
     16      12.5847      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1213      1.00000
      2      -9.1878      1.00000
      3      -7.8154      1.00000
      4      -5.9416      1.00000
      5      -3.4857      1.00000
      6      -0.7536      1.00000
      7       2.4978      1.00000
      8       5.3113     -0.00000
      9       5.9761     -0.00000
     10       8.4882     -0.00000
     11       8.5523     -0.00000
     12      11.0042      0.00000
     13      11.0402      0.00000
     14      11.5444      0.00000
     15      11.6997      0.00000
     16      12.5642      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1297      1.00000
      2      -8.1937      1.00000
      3      -6.8161      1.00000
      4      -4.9373      1.00000
      5      -2.4683      1.00000
      6       0.2365      1.00000
      7       3.4258      0.01397
      8       6.0034     -0.00000
      9       6.7261     -0.00000
     10       7.3066     -0.00000
     11       7.9230     -0.00000
     12       8.9733      0.00000
     13       9.1718      0.00000
     14       9.5890      0.00000
     15       9.8193      0.00000
     16      10.3004      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1297      1.00000
      2      -8.1937      1.00000
      3      -6.8161      1.00000
      4      -4.9373      1.00000
      5      -2.4683      1.00000
      6       0.2365      1.00000
      7       3.4258      0.01397
      8       6.0034     -0.00000
      9       6.7261     -0.00000
     10       7.3066     -0.00000
     11       7.9230     -0.00000
     12       8.9734      0.00000
     13       9.1721      0.00000
     14       9.5890      0.00000
     15       9.8199      0.00000
     16      10.2993      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1297      1.00000
      2      -8.1937      1.00000
      3      -6.8161      1.00000
      4      -4.9373      1.00000
      5      -2.4683      1.00000
      6       0.2365      1.00000
      7       3.4258      0.01397
      8       6.0034     -0.00000
      9       6.7261     -0.00000
     10       7.3066     -0.00000
     11       7.9230     -0.00000
     12       8.9733      0.00000
     13       9.1718      0.00000
     14       9.5891      0.00000
     15       9.8194      0.00000
     16      10.2726      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1297      1.00000
      2      -8.1937      1.00000
      3      -6.8161      1.00000
      4      -4.9373      1.00000
      5      -2.4683      1.00000
      6       0.2365      1.00000
      7       3.4258      0.01397
      8       6.0034     -0.00000
      9       6.7261     -0.00000
     10       7.3066     -0.00000
     11       7.9230     -0.00000
     12       8.9733      0.00000
     13       9.1718      0.00000
     14       9.5890      0.00000
     15       9.8195      0.00000
     16      10.2678      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1297      1.00000
      2      -8.1937      1.00000
      3      -6.8161      1.00000
      4      -4.9373      1.00000
      5      -2.4683      1.00000
      6       0.2365      1.00000
      7       3.4258      0.01397
      8       6.0034     -0.00000
      9       6.7261     -0.00000
     10       7.3066     -0.00000
     11       7.9230     -0.00000
     12       8.9733      0.00000
     13       9.1718      0.00000
     14       9.5889      0.00000
     15       9.8194      0.00000
     16      10.2657      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1297      1.00000
      2      -8.1937      1.00000
      3      -6.8161      1.00000
      4      -4.9373      1.00000
      5      -2.4683      1.00000
      6       0.2365      1.00000
      7       3.4258      0.01397
      8       6.0034     -0.00000
      9       6.7261     -0.00000
     10       7.3066     -0.00000
     11       7.9230     -0.00000
     12       8.9733      0.00000
     13       9.1718      0.00000
     14       9.5889      0.00000
     15       9.8194      0.00000
     16      10.2670      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6402      1.00000
      2      -6.6999      1.00000
      3      -5.3153      1.00000
      4      -3.4351      1.00000
      5      -0.9726      1.00000
      6       1.6263      1.00000
      7       3.2061      0.75107
      8       4.2287     -0.00000
      9       5.1264     -0.00000
     10       5.6163     -0.00000
     11       7.1759     -0.00000
     12       7.5057     -0.00000
     13       8.0409     -0.00000
     14       8.5118     -0.00000
     15       9.0361      0.00000
     16       9.6387      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6402      1.00000
      2      -6.6999      1.00000
      3      -5.3153      1.00000
      4      -3.4351      1.00000
      5      -0.9726      1.00000
      6       1.6263      1.00000
      7       3.2061      0.75106
      8       4.2287     -0.00000
      9       5.1264     -0.00000
     10       5.6163     -0.00000
     11       7.1759     -0.00000
     12       7.5057     -0.00000
     13       8.0409     -0.00000
     14       8.5120     -0.00000
     15       9.0361      0.00000
     16       9.6556      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6402      1.00000
      2      -6.6999      1.00000
      3      -5.3153      1.00000
      4      -3.4351      1.00000
      5      -0.9726      1.00000
      6       1.6263      1.00000
      7       3.2061      0.75107
      8       4.2287     -0.00000
      9       5.1264     -0.00000
     10       5.6163     -0.00000
     11       7.1759     -0.00000
     12       7.5057     -0.00000
     13       8.0409     -0.00000
     14       8.5119     -0.00000
     15       9.0361      0.00000
     16       9.6383      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6402      1.00000
      2      -6.6999      1.00000
      3      -5.3153      1.00000
      4      -3.4351      1.00000
      5      -0.9726      1.00000
      6       1.6263      1.00000
      7       3.2061      0.75107
      8       4.2287     -0.00000
      9       5.1264     -0.00000
     10       5.6163     -0.00000
     11       7.1759     -0.00000
     12       7.5057     -0.00000
     13       8.0409     -0.00000
     14       8.5118     -0.00000
     15       9.0363      0.00000
     16       9.6439      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6402      1.00000
      2      -6.6999      1.00000
      3      -5.3153      1.00000
      4      -3.4351      1.00000
      5      -0.9726      1.00000
      6       1.6263      1.00000
      7       3.2061      0.75107
      8       4.2287     -0.00000
      9       5.1264     -0.00000
     10       5.6163     -0.00000
     11       7.1759     -0.00000
     12       7.5057     -0.00000
     13       8.0409     -0.00000
     14       8.5119     -0.00000
     15       9.0361      0.00000
     16       9.6391      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6402      1.00000
      2      -6.6999      1.00000
      3      -5.3153      1.00000
      4      -3.4351      1.00000
      5      -0.9726      1.00000
      6       1.6263      1.00000
      7       3.2061      0.75107
      8       4.2287     -0.00000
      9       5.1264     -0.00000
     10       5.6163     -0.00000
     11       7.1759     -0.00000
     12       7.5057     -0.00000
     13       8.0409     -0.00000
     14       8.5122     -0.00000
     15       9.0361      0.00000
     16       9.6414      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6486      1.00000
      2      -4.7035      1.00000
      3      -3.3168      1.00000
      4      -1.4734      1.00000
      5      -0.2257      1.00000
      6       0.4741      1.00000
      7       1.3364      1.00000
      8       2.4220      1.00000
      9       3.7926     -0.00067
     10       4.1115     -0.00000
     11       6.2519     -0.00000
     12       6.7085     -0.00000
     13       7.7270     -0.00000
     14       8.4670     -0.00000
     15       8.9402      0.00000
     16       9.5599      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6486      1.00000
      2      -4.7035      1.00000
      3      -3.3168      1.00000
      4      -1.4734      1.00000
      5      -0.2257      1.00000
      6       0.4741      1.00000
      7       1.3364      1.00000
      8       2.4220      1.00000
      9       3.7926     -0.00067
     10       4.1115     -0.00000
     11       6.2519     -0.00000
     12       6.7085     -0.00000
     13       7.7271     -0.00000
     14       8.4613     -0.00000
     15       8.9457      0.00000
     16       9.6948      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6486      1.00000
      2      -4.7035      1.00000
      3      -3.3168      1.00000
      4      -1.4734      1.00000
      5      -0.2257      1.00000
      6       0.4741      1.00000
      7       1.3364      1.00000
      8       2.4220      1.00000
      9       3.7926     -0.00067
     10       4.1115     -0.00000
     11       6.2519     -0.00000
     12       6.7085     -0.00000
     13       7.7270     -0.00000
     14       8.4591     -0.00000
     15       8.9345      0.00000
     16       9.4217      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6486      1.00000
      2      -4.7035      1.00000
      3      -3.3168      1.00000
      4      -1.4734      1.00000
      5      -0.2257      1.00000
      6       0.4741      1.00000
      7       1.3364      1.00000
      8       2.4220      1.00000
      9       3.7926     -0.00067
     10       4.1115     -0.00000
     11       6.2519     -0.00000
     12       6.7085     -0.00000
     13       7.7270     -0.00000
     14       8.4589     -0.00000
     15       8.9357      0.00000
     16       9.4054      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6486      1.00000
      2      -4.7035      1.00000
      3      -3.3168      1.00000
      4      -1.4734      1.00000
      5      -0.2257      1.00000
      6       0.4741      1.00000
      7       1.3364      1.00000
      8       2.4220      1.00000
      9       3.7926     -0.00067
     10       4.1115     -0.00000
     11       6.2519     -0.00000
     12       6.7085     -0.00000
     13       7.7274     -0.00000
     14       8.4589     -0.00000
     15       8.9360      0.00000
     16       9.5272      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6486      1.00000
      2      -4.7035      1.00000
      3      -3.3168      1.00000
      4      -1.4734      1.00000
      5      -0.2257      1.00000
      6       0.4741      1.00000
      7       1.3364      1.00000
      8       2.4220      1.00000
      9       3.7926     -0.00067
     10       4.1115     -0.00000
     11       6.2519     -0.00000
     12       6.7085     -0.00000
     13       7.7270     -0.00000
     14       8.4593     -0.00000
     15       8.9353      0.00000
     16       9.6795      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1704      1.00000
      2      -3.1409      1.00000
      3      -2.2249      1.00000
      4      -2.2128      1.00000
      5      -1.0751      1.00000
      6      -0.6801      1.00000
      7       0.8413      1.00000
      8       1.5999      1.00000
      9       3.5858     -0.02376
     10       3.7341     -0.00242
     11       5.8345     -0.00000
     12       6.2192     -0.00000
     13       7.3979     -0.00000
     14       8.1805     -0.00000
     15       9.0022      0.00000
     16       9.2928      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1704      1.00000
      2      -3.1409      1.00000
      3      -2.2249      1.00000
      4      -2.2128      1.00000
      5      -1.0751      1.00000
      6      -0.6801      1.00000
      7       0.8413      1.00000
      8       1.5999      1.00000
      9       3.5858     -0.02376
     10       3.7341     -0.00242
     11       5.8345     -0.00000
     12       6.2192     -0.00000
     13       7.3979     -0.00000
     14       8.1805     -0.00000
     15       9.0011      0.00000
     16       9.2916      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1704      1.00000
      2      -3.1409      1.00000
      3      -2.2249      1.00000
      4      -2.2128      1.00000
      5      -1.0751      1.00000
      6      -0.6801      1.00000
      7       0.8413      1.00000
      8       1.5999      1.00000
      9       3.5858     -0.02375
     10       3.7341     -0.00242
     11       5.8345     -0.00000
     12       6.2192     -0.00000
     13       7.3979     -0.00000
     14       8.1805     -0.00000
     15       9.0011      0.00000
     16       9.2898      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8885      1.00000
      2      -6.9492      1.00000
      3      -5.5656      1.00000
      4      -3.6850      1.00000
      5      -1.2159      1.00000
      6       1.4361      1.00000
      7       4.3273     -0.00000
      8       5.4864     -0.00000
      9       5.8757     -0.00000
     10       6.5008     -0.00000
     11       6.7977     -0.00000
     12       7.3100     -0.00000
     13       7.7831     -0.00000
     14       7.8899     -0.00000
     15       8.0287     -0.00000
     16       9.7590      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8885      1.00000
      2      -6.9492      1.00000
      3      -5.5656      1.00000
      4      -3.6850      1.00000
      5      -1.2159      1.00000
      6       1.4361      1.00000
      7       4.3273     -0.00000
      8       5.4864     -0.00000
      9       5.8757     -0.00000
     10       6.5008     -0.00000
     11       6.7977     -0.00000
     12       7.3100     -0.00000
     13       7.7831     -0.00000
     14       7.8899     -0.00000
     15       8.0287     -0.00000
     16       9.7026      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8885      1.00000
      2      -6.9492      1.00000
      3      -5.5656      1.00000
      4      -3.6850      1.00000
      5      -1.2159      1.00000
      6       1.4361      1.00000
      7       4.3273     -0.00000
      8       5.4864     -0.00000
      9       5.8757     -0.00000
     10       6.5008     -0.00000
     11       6.7977     -0.00000
     12       7.3100     -0.00000
     13       7.7831     -0.00000
     14       7.8899     -0.00000
     15       8.0287     -0.00000
     16       9.4897      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1462      1.00000
      2      -5.2030      1.00000
      3      -3.8145      1.00000
      4      -1.9483      1.00000
      5       0.4333      1.00000
      6       1.9448      1.00000
      7       2.7860      1.00169
      8       3.5251     -0.03498
      9       4.4467     -0.00000
     10       4.6333     -0.00000
     11       5.5023     -0.00000
     12       6.0791     -0.00000
     13       6.6420     -0.00000
     14       7.1716     -0.00000
     15       8.4675     -0.00000
     16       8.8410      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1462      1.00000
      2      -5.2030      1.00000
      3      -3.8145      1.00000
      4      -1.9483      1.00000
      5       0.4333      1.00000
      6       1.9448      1.00000
      7       2.7860      1.00169
      8       3.5251     -0.03498
      9       4.4467     -0.00000
     10       4.6333     -0.00000
     11       5.5023     -0.00000
     12       6.0791     -0.00000
     13       6.6420     -0.00000
     14       7.1716     -0.00000
     15       8.5562     -0.00000
     16       9.1364      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1462      1.00000
      2      -5.2030      1.00000
      3      -3.8145      1.00000
      4      -1.9483      1.00000
      5       0.4333      1.00000
      6       1.9448      1.00000
      7       2.7860      1.00169
      8       3.5251     -0.03498
      9       4.4467     -0.00000
     10       4.6333     -0.00000
     11       5.5023     -0.00000
     12       6.0791     -0.00000
     13       6.6420     -0.00000
     14       7.1716     -0.00000
     15       8.5112     -0.00000
     16       8.9384      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1462      1.00000
      2      -5.2030      1.00000
      3      -3.8145      1.00000
      4      -1.9483      1.00000
      5       0.4333      1.00000
      6       1.9448      1.00000
      7       2.7860      1.00169
      8       3.5251     -0.03498
      9       4.4467     -0.00000
     10       4.6333     -0.00000
     11       5.5023     -0.00000
     12       6.0791     -0.00000
     13       6.6420     -0.00000
     14       7.1716     -0.00000
     15       8.4671     -0.00000
     16       8.8338      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1462      1.00000
      2      -5.2030      1.00000
      3      -3.8145      1.00000
      4      -1.9483      1.00000
      5       0.4333      1.00000
      6       1.9448      1.00000
      7       2.7860      1.00169
      8       3.5251     -0.03498
      9       4.4467     -0.00000
     10       4.6333     -0.00000
     11       5.5023     -0.00000
     12       6.0791     -0.00000
     13       6.6420     -0.00000
     14       7.1717     -0.00000
     15       8.4728     -0.00000
     16       9.0127      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1462      1.00000
      2      -5.2030      1.00000
      3      -3.8145      1.00000
      4      -1.9483      1.00000
      5       0.4333      1.00000
      6       1.9448      1.00000
      7       2.7860      1.00169
      8       3.5251     -0.03498
      9       4.4467     -0.00000
     10       4.6333     -0.00000
     11       5.5023     -0.00000
     12       6.0791     -0.00000
     13       6.6420     -0.00000
     14       7.1716     -0.00000
     15       8.7475      0.00000
     16       9.1453      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8995      1.00000
      2      -2.9583      1.00000
      3      -1.5905      1.00000
      4      -1.1673      1.00000
      5      -0.3312      1.00000
      6       0.2004      1.00000
      7       1.3171      1.00000
      8       2.8109      1.00282
      9       3.1879      0.81313
     10       4.1130     -0.00000
     11       4.8273     -0.00000
     12       5.6175     -0.00000
     13       5.8910     -0.00000
     14       6.7878     -0.00000
     15       7.9231     -0.00000
     16       8.2958     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8995      1.00000
      2      -2.9583      1.00000
      3      -1.5905      1.00000
      4      -1.1673      1.00000
      5      -0.3312      1.00000
      6       0.2004      1.00000
      7       1.3171      1.00000
      8       2.8109      1.00282
      9       3.1879      0.81314
     10       4.1130     -0.00000
     11       4.8273     -0.00000
     12       5.6175     -0.00000
     13       5.8910     -0.00000
     14       6.7878     -0.00000
     15       7.9220     -0.00000
     16       8.3721     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8995      1.00000
      2      -2.9583      1.00000
      3      -1.5905      1.00000
      4      -1.1673      1.00000
      5      -0.3312      1.00000
      6       0.2004      1.00000
      7       1.3171      1.00000
      8       2.8109      1.00282
      9       3.1879      0.81312
     10       4.1130     -0.00000
     11       4.8273     -0.00000
     12       5.6175     -0.00000
     13       5.8910     -0.00000
     14       6.7878     -0.00000
     15       7.9214     -0.00000
     16       8.3176     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8995      1.00000
      2      -2.9583      1.00000
      3      -1.5905      1.00000
      4      -1.1673      1.00000
      5      -0.3312      1.00000
      6       0.2004      1.00000
      7       1.3171      1.00000
      8       2.8109      1.00282
      9       3.1879      0.81313
     10       4.1130     -0.00000
     11       4.8273     -0.00000
     12       5.6175     -0.00000
     13       5.8910     -0.00000
     14       6.7878     -0.00000
     15       7.9227     -0.00000
     16       8.4158     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8995      1.00000
      2      -2.9583      1.00000
      3      -1.5905      1.00000
      4      -1.1673      1.00000
      5      -0.3312      1.00000
      6       0.2004      1.00000
      7       1.3171      1.00000
      8       2.8109      1.00282
      9       3.1879      0.81311
     10       4.1130     -0.00000
     11       4.8273     -0.00000
     12       5.6175     -0.00000
     13       5.8910     -0.00000
     14       6.7878     -0.00000
     15       7.9225     -0.00000
     16       8.3561     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8995      1.00000
      2      -2.9583      1.00000
      3      -1.5905      1.00000
      4      -1.1673      1.00000
      5      -0.3312      1.00000
      6       0.2004      1.00000
      7       1.3171      1.00000
      8       2.8109      1.00282
      9       3.1879      0.81314
     10       4.1130     -0.00000
     11       4.8273     -0.00000
     12       5.6175     -0.00000
     13       5.8910     -0.00000
     14       6.7878     -0.00000
     15       7.9314     -0.00000
     16       8.3885     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1475      1.00000
      2      -3.2063      1.00000
      3      -1.8266      1.00000
      4      -0.0421      1.00000
      5       1.2449      1.00000
      6       1.2563      1.00000
      7       1.7583      1.00000
      8       2.1832      1.00000
      9       2.9224      1.01722
     10       3.4452     -0.00777
     11       4.2077     -0.00000
     12       5.3053     -0.00000
     13       5.3716     -0.00000
     14       6.0355     -0.00000
     15       7.8770     -0.00000
     16       7.9761     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1475      1.00000
      2      -3.2063      1.00000
      3      -1.8266      1.00000
      4      -0.0421      1.00000
      5       1.2449      1.00000
      6       1.2563      1.00000
      7       1.7583      1.00000
      8       2.1832      1.00000
      9       2.9224      1.01722
     10       3.4452     -0.00777
     11       4.2077     -0.00000
     12       5.3053     -0.00000
     13       5.3716     -0.00000
     14       6.0355     -0.00000
     15       7.8560     -0.00000
     16       7.9199     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1475      1.00000
      2      -3.2063      1.00000
      3      -1.8266      1.00000
      4      -0.0421      1.00000
      5       1.2449      1.00000
      6       1.2563      1.00000
      7       1.7583      1.00000
      8       2.1832      1.00000
      9       2.9224      1.01722
     10       3.4452     -0.00777
     11       4.2077     -0.00000
     12       5.3053     -0.00000
     13       5.3716     -0.00000
     14       6.0355     -0.00000
     15       7.8765     -0.00000
     16       7.9251     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6701      1.00000
      2      -1.6380      1.00000
      3      -0.7518      1.00000
      4      -0.7234      1.00000
      5       0.3749      1.00000
      6       0.7457      1.00000
      7       1.0451      1.00000
      8       1.7844      1.00000
      9       2.3350      1.00000
     10       2.6001      1.00001
     11       3.9188     -0.00002
     12       5.2051     -0.00000
     13       5.4265     -0.00000
     14       5.6167     -0.00000
     15       7.3073     -0.00000
     16       7.6672     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6701      1.00000
      2      -1.6380      1.00000
      3      -0.7518      1.00000
      4      -0.7234      1.00000
      5       0.3749      1.00000
      6       0.7457      1.00000
      7       1.0451      1.00000
      8       1.7844      1.00000
      9       2.3350      1.00000
     10       2.6001      1.00001
     11       3.9188     -0.00002
     12       5.2051     -0.00000
     13       5.4265     -0.00000
     14       5.6167     -0.00000
     15       7.3070     -0.00000
     16       7.6341     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6701      1.00000
      2      -1.6380      1.00000
      3      -0.7518      1.00000
      4      -0.7234      1.00000
      5       0.3749      1.00000
      6       0.7457      1.00000
      7       1.0451      1.00000
      8       1.7845      1.00000
      9       2.3350      1.00000
     10       2.6001      1.00001
     11       3.9188     -0.00002
     12       5.2051     -0.00000
     13       5.4265     -0.00000
     14       5.6167     -0.00000
     15       7.3058     -0.00000
     16       7.6441     -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
116.318 -62.126  -0.000  -0.067  -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   2.118  -0.000  -0.000  -0.328  -0.000   0.000
 -0.067   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      0.0012: real time      0.0012
    FORHF :  cpu time    200.5459: real time    201.2698
    FORNL :  cpu time      0.2602: real time      0.2619
    FORCOR:  cpu time      1.2607: real time      1.2638
    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
 -----------------------------------------------------------------------------------------------
   -.283E-05 0.105E-06 0.183E+03   0.505E-13 0.258E-13 -.182E+03   0.318E-05 -.449E-06 -.124E+01
   0.548E-05 -.404E-06 0.914E+02   -.439E-14 0.409E-14 -.915E+02   -.720E-05 0.544E-06 0.355E+00
   -.523E-06 0.487E-06 0.231E+00   -.142E-12 -.889E-13 -.135E+00   0.261E-05 -.619E-06 -.184E+00
   0.543E-05 0.402E-05 -.930E+02   0.137E-12 0.863E-13 0.929E+02   -.814E-05 -.382E-05 0.615E-01
   0.166E-05 0.528E-05 -.182E+03   -.367E-13 -.238E-13 0.181E+03   -.185E-05 -.610E-05 0.975E+00
 -----------------------------------------------------------------------------------------------
   0.104E-04 0.104E-04 0.444E-01   0.439E-14 0.346E-14 0.000E+00   -.114E-04 -.104E-04 -.330E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001     -0.000000     -0.092984
      0.00000      0.00000      2.33311        -0.000001      0.000000      0.190158
      1.42873      0.82488      4.66621         0.000002     -0.000000     -0.085583
      2.85746      1.64976      6.96587        -0.000001      0.000001      0.003016
      0.00000      0.00000      9.34794        -0.000000     -0.000001     -0.014606
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000000      0.010840


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88668653 eV

  energy  without entropy=      -13.88608771  energy(sigma->0) =      -13.88648692
 
 d Force = 0.1347663E-05[ 0.164E-05, 0.105E-05]  d Energy = 0.3834938E-05-0.249E-05
 d Force =-0.4439415E-01[-0.444E-01,-0.444E-01]  d Ewald  =-0.4439415E-01 0.620E-11


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


    POTLOK:  cpu time      1.2558: real time      1.2589


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.107E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.1852
 eigenvalue spectrum of G is  5.1449  1.2255


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


    WAVPRE:  cpu time      0.0040: real time      0.0581
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0508: real time      0.0510
    POTLOK:  cpu time      1.2552: real time      1.2583
    EDDIAG:  cpu time    259.7112: real time    260.6698
    CHARGE:  cpu time      0.1413: real time      0.1419
 writing wavefunctions
     LOOP+:  cpu time   3871.3826: real time   3886.1994


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


    POTLOK:  cpu time      0.4571: real time      0.4584
    SETDIJ:  cpu time      0.7941: real time      0.7957
    TRIAL :  cpu time    258.8228: real time    259.7892
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1420: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time    260.2239: real time    261.2293

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3339317E-03  (-0.1471628E-02)
 number of electron      15.0000000 magnetization      -0.0000012
 augmentation part       -0.0011316 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.82444884
  -Hartree energ DENC   =      -705.46805428
  -exchange      EXHF   =        33.32325409
  -V(xc)+E(xc)   XCENC  =       -83.53575656
  PAW double counting   =    101714.87040272  -101613.91692722
  entropy T*S    EENTRO =        -0.00060203
  eigenvalues    EBANDS =       -34.56452022
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88634811 eV

  energy without entropy =      -13.88574608  energy(sigma->0) =      -13.88614743
  exchange ACFDT corr.  =        -0.00317022  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4565: real time      0.4578
    SETDIJ:  cpu time      0.7973: real time      0.7988
    TRIAL :  cpu time    259.9956: real time    260.9649
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1418: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time    261.3939: real time    262.3667

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1815159E-03  (-0.1348140E-02)
 number of electron      15.0000000 magnetization      -0.0000012
 augmentation part       -0.0011319 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.82444884
  -Hartree energ DENC   =      -705.42007529
  -exchange      EXHF   =        33.32298524
  -V(xc)+E(xc)   XCENC  =       -83.53583612
  PAW double counting   =    101713.78709089  -101612.83361784
  entropy T*S    EENTRO =        -0.00059011
  eigenvalues    EBANDS =       -34.61194453
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88616659 eV

  energy without entropy =      -13.88557648  energy(sigma->0) =      -13.88596989
  exchange ACFDT corr.  =        -0.00318122  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4566: real time      0.4580
    SETDIJ:  cpu time      0.7939: real time      0.7955
    TRIAL :  cpu time    259.4849: real time    260.4520
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1425: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time    260.8807: real time    261.8513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4618543E-03  (-0.1026171E-04)
 number of electron      15.0000000 magnetization      -0.0000011
 augmentation part       -0.0011324 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.82444884
  -Hartree energ DENC   =      -705.42306072
  -exchange      EXHF   =        33.32296453
  -V(xc)+E(xc)   XCENC  =       -83.53585468
  PAW double counting   =    101714.06449007  -101613.11101502
  entropy T*S    EENTRO =        -0.00058823
  eigenvalues    EBANDS =       -34.60939560
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88662845 eV

  energy without entropy =      -13.88604022  energy(sigma->0) =      -13.88643237
  exchange ACFDT corr.  =        -0.00317494  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4573: real time      0.4586
    SETDIJ:  cpu time      0.7949: real time      0.7964
    TRIAL :  cpu time    259.6981: real time    260.6690
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1423: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time    261.0950: real time    262.0695

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9365297E-05  (-0.1956497E-03)
 number of electron      15.0000000 magnetization      -0.0000011
 augmentation part       -0.0011329 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.82444884
  -Hartree energ DENC   =      -705.42580907
  -exchange      EXHF   =        33.32294027
  -V(xc)+E(xc)   XCENC  =       -83.53586509
  PAW double counting   =    101713.78528752  -101612.83180941
  entropy T*S    EENTRO =        -0.00059316
  eigenvalues    EBANDS =       -34.60662690
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88663781 eV

  energy without entropy =      -13.88604465  energy(sigma->0) =      -13.88644009
  exchange ACFDT corr.  =        -0.00317480  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4575: real time      0.4588
    SETDIJ:  cpu time      0.7946: real time      0.7962
    TRIAL :  cpu time    259.0156: real time    260.0460
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1425: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time    260.4129: real time    261.4469

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2887196E-04  (-0.1904784E-03)
 number of electron      15.0000000 magnetization      -0.0000010
 augmentation part       -0.0011334 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.82444884
  -Hartree energ DENC   =      -705.42220914
  -exchange      EXHF   =        33.32291254
  -V(xc)+E(xc)   XCENC  =       -83.53587234
  PAW double counting   =    101713.38983048  -101612.43636297
  entropy T*S    EENTRO =        -0.00058799
  eigenvalues    EBANDS =       -34.61014744
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88660894 eV

  energy without entropy =      -13.88602095  energy(sigma->0) =      -13.88641294
  exchange ACFDT corr.  =        -0.00317726  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4570: real time      0.4585
    SETDIJ:  cpu time      0.7981: real time      0.7999
    TRIAL :  cpu time    260.1227: real time    261.1038
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1418: real time      0.1424
    --------------------------------------------
      LOOP:  cpu time    261.5223: real time    262.5073

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6434311E-04  (-0.2240039E-05)
 number of electron      15.0000000 magnetization      -0.0000010
 augmentation part       -0.0011336 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.82444884
  -Hartree energ DENC   =      -705.42882485
  -exchange      EXHF   =        33.32296938
  -V(xc)+E(xc)   XCENC  =       -83.53585730
  PAW double counting   =    101713.63834091  -101612.68486685
  entropy T*S    EENTRO =        -0.00058849
  eigenvalues    EBANDS =       -34.60367967
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88667328 eV

  energy without entropy =      -13.88608479  energy(sigma->0) =      -13.88647712
  exchange ACFDT corr.  =        -0.00317445  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4570: real time      0.4583
    SETDIJ:  cpu time      0.7941: real time      0.7958
    TRIAL :  cpu time    259.6604: real time    260.6176
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1419: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time    261.0561: real time    262.0169

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2040702E-05  (-0.2683791E-04)
 number of electron      15.0000000 magnetization      -0.0000009
 augmentation part       -0.0011336 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.82444884
  -Hartree energ DENC   =      -705.42769956
  -exchange      EXHF   =        33.32298596
  -V(xc)+E(xc)   XCENC  =       -83.53585179
  PAW double counting   =    101713.91717910  -101612.96370783
  entropy T*S    EENTRO =        -0.00059077
  eigenvalues    EBANDS =       -34.60482580
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88667533 eV

  energy without entropy =      -13.88608456  energy(sigma->0) =      -13.88647840
  exchange ACFDT corr.  =        -0.00317443  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4573: real time      0.4587
    SETDIJ:  cpu time      0.7947: real time      0.7963
    TRIAL :  cpu time    259.8049: real time    260.7825
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1431: real time      0.1437
    --------------------------------------------
      LOOP:  cpu time    261.2027: real time    262.1837

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4230970E-05  (-0.2688359E-04)
 number of electron      15.0000000 magnetization      -0.0000009
 augmentation part       -0.0011335 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.82444884
  -Hartree energ DENC   =      -705.42577143
  -exchange      EXHF   =        33.32298384
  -V(xc)+E(xc)   XCENC  =       -83.53585069
  PAW double counting   =    101714.24335286  -101613.28987875
  entropy T*S    EENTRO =        -0.00058836
  eigenvalues    EBANDS =       -34.60674923
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88667109 eV

  energy without entropy =      -13.88608273  energy(sigma->0) =      -13.88647497
  exchange ACFDT corr.  =        -0.00317543  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4582: real time      0.4596
    SETDIJ:  cpu time      0.7948: real time      0.7963
    TRIAL :  cpu time    259.3187: real time    260.2895
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    260.0151: real time    260.9699
    CHARGE:  cpu time      0.1420: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time    520.7315: real time    522.6607

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9010706E-05  (-0.3994760E-06)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0011332 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.82444884
  -Hartree energ DENC   =      -705.43019117
  -exchange      EXHF   =        33.32300312
  -V(xc)+E(xc)   XCENC  =       -83.53584406
  PAW double counting   =    101714.81025097  -101613.85677617
  entropy T*S    EENTRO =        -0.00058831
  eigenvalues    EBANDS =       -34.60237060
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88668010 eV

  energy without entropy =      -13.88609180  energy(sigma->0) =      -13.88648400
  exchange ACFDT corr.  =        -0.00317422  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0036


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7841       2 -69.6968       3 -69.7636       4 -69.7105       5 -69.8340
 
 
 
 E-fermi :   3.2688     XC(G=0):  -5.1130     alpha+bet : -8.9779

 Fermi energy:         3.2687765408

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8641      1.00000
      2      -9.9316      1.00000
      3      -8.5645      1.00000
      4      -6.6957      1.00000
      5      -4.2544      1.00000
      6      -1.5047      1.00000
      7       1.7471      1.00000
      8       4.6674     -0.00000
      9       5.3561     -0.00000
     10       7.9085     -0.00000
     11       8.0019     -0.00000
     12      11.8870      0.00000
     13      12.2018      0.00000
     14      16.0805      0.00000
     15      16.1703      0.00000
     16      16.2988      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6163      1.00000
      2      -9.6833      1.00000
      3      -8.3149      1.00000
      4      -6.4442      1.00000
      5      -3.9977      1.00000
      6      -1.2538      1.00000
      7       2.0015      1.00000
      8       4.8854     -0.00000
      9       5.5638     -0.00000
     10       8.1081     -0.00000
     11       8.1976     -0.00000
     12      12.0258      0.00000
     13      12.3034      0.00000
     14      12.8430      0.00000
     15      13.6109      0.00000
     16      14.2010      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6163      1.00000
      2      -9.6833      1.00000
      3      -8.3149      1.00000
      4      -6.4442      1.00000
      5      -3.9977      1.00000
      6      -1.2538      1.00000
      7       2.0015      1.00000
      8       4.8854     -0.00000
      9       5.5638     -0.00000
     10       8.1081     -0.00000
     11       8.1976     -0.00000
     12      12.0258      0.00000
     13      12.3034      0.00000
     14      12.8430      0.00000
     15      13.6112      0.00000
     16      14.2519      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6163      1.00000
      2      -9.6833      1.00000
      3      -8.3149      1.00000
      4      -6.4442      1.00000
      5      -3.9977      1.00000
      6      -1.2538      1.00000
      7       2.0015      1.00000
      8       4.8854     -0.00000
      9       5.5638     -0.00000
     10       8.1081     -0.00000
     11       8.1976     -0.00000
     12      12.0258      0.00000
     13      12.3034      0.00000
     14      12.8430      0.00000
     15      13.6112      0.00000
     16      14.4643      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8730      1.00000
      2      -8.9381      1.00000
      3      -7.5658      1.00000
      4      -5.6904      1.00000
      5      -3.2304      1.00000
      6      -0.5046      1.00000
      7       2.7377      1.00056
      8       5.5104     -0.00000
      9       6.1777     -0.00000
     10       8.3964     -0.00000
     11       8.7440      0.00000
     12       9.2865      0.00000
     13       9.7410      0.00000
     14      10.8153      0.00000
     15      12.2941      0.00000
     16      12.6364      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8730      1.00000
      2      -8.9381      1.00000
      3      -7.5658      1.00000
      4      -5.6904      1.00000
      5      -3.2304      1.00000
      6      -0.5046      1.00000
      7       2.7377      1.00056
      8       5.5104     -0.00000
      9       6.1777     -0.00000
     10       8.3964     -0.00000
     11       8.7440      0.00000
     12       9.2865      0.00000
     13       9.7410      0.00000
     14      10.8153      0.00000
     15      12.4617      0.00000
     16      12.6612      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8730      1.00000
      2      -8.9381      1.00000
      3      -7.5658      1.00000
      4      -5.6904      1.00000
      5      -3.2304      1.00000
      6      -0.5046      1.00000
      7       2.7377      1.00056
      8       5.5104     -0.00000
      9       6.1777     -0.00000
     10       8.3964     -0.00000
     11       8.7440      0.00000
     12       9.2865      0.00000
     13       9.7410      0.00000
     14      10.8153      0.00000
     15      12.2916      0.00000
     16      12.6307      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6332      1.00000
      2      -7.6949      1.00000
      3      -6.3162      1.00000
      4      -4.4356      1.00000
      5      -1.9642      1.00000
      6       0.7184      1.00000
      7       3.7498     -0.00175
      8       5.0369     -0.00000
      9       5.9740     -0.00000
     10       6.7151     -0.00000
     11       7.1841     -0.00000
     12       7.3337     -0.00000
     13       8.8188      0.00000
     14       9.7183      0.00000
     15       9.9625      0.00000
     16      11.2983      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6332      1.00000
      2      -7.6949      1.00000
      3      -6.3162      1.00000
      4      -4.4356      1.00000
      5      -1.9642      1.00000
      6       0.7184      1.00000
      7       3.7498     -0.00175
      8       5.0369     -0.00000
      9       5.9740     -0.00000
     10       6.7151     -0.00000
     11       7.1841     -0.00000
     12       7.3337     -0.00000
     13       8.8188      0.00000
     14       9.7181      0.00000
     15       9.9624      0.00000
     16      10.8696      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6332      1.00000
      2      -7.6949      1.00000
      3      -6.3162      1.00000
      4      -4.4356      1.00000
      5      -1.9642      1.00000
      6       0.7184      1.00000
      7       3.7498     -0.00175
      8       5.0369     -0.00000
      9       5.9740     -0.00000
     10       6.7151     -0.00000
     11       7.1841     -0.00000
     12       7.3337     -0.00000
     13       8.8188      0.00000
     14       9.7181      0.00000
     15       9.9624      0.00000
     16      10.8697      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8940      1.00000
      2      -5.9503      1.00000
      3      -4.5649      1.00000
      4      -2.6897      1.00000
      5      -0.2811      1.00000
      6       1.2189      1.00000
      7       2.1082      1.00000
      8       2.8698      1.00808
      9       3.7835     -0.00082
     10       5.4803     -0.00000
     11       5.7070     -0.00000
     12       7.7220     -0.00000
     13       8.1962     -0.00000
     14       8.6819     -0.00000
     15       9.9707      0.00000
     16      11.0528      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8940      1.00000
      2      -5.9503      1.00000
      3      -4.5649      1.00000
      4      -2.6897      1.00000
      5      -0.2811      1.00000
      6       1.2189      1.00000
      7       2.1082      1.00000
      8       2.8698      1.00808
      9       3.7835     -0.00082
     10       5.4803     -0.00000
     11       5.7070     -0.00000
     12       7.7220     -0.00000
     13       8.1962     -0.00000
     14       8.6819     -0.00000
     15       9.9749      0.00000
     16      10.9711      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8940      1.00000
      2      -5.9503      1.00000
      3      -4.5649      1.00000
      4      -2.6897      1.00000
      5      -0.2811      1.00000
      6       1.2189      1.00000
      7       2.1082      1.00000
      8       2.8698      1.00808
      9       3.7835     -0.00082
     10       5.4803     -0.00000
     11       5.7070     -0.00000
     12       7.7220     -0.00000
     13       8.1962     -0.00000
     14       8.6819     -0.00000
     15       9.9683      0.00000
     16      10.9196      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6515      1.00000
      2      -3.7047      1.00000
      3      -2.3328      1.00000
      4      -1.9182      1.00000
      5      -1.0624      1.00000
      6      -0.5168      1.00000
      7       0.5905      1.00000
      8       2.1865      1.00000
      9       2.5966      1.00001
     10       4.6604     -0.00000
     11       4.8761     -0.00000
     12       7.1641     -0.00000
     13       7.6310     -0.00000
     14       9.7793      0.00000
     15       9.9928      0.00000
     16      10.5022      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6515      1.00000
      2      -3.7047      1.00000
      3      -2.3328      1.00000
      4      -1.9182      1.00000
      5      -1.0624      1.00000
      6      -0.5168      1.00000
      7       0.5905      1.00000
      8       2.1865      1.00000
      9       2.5966      1.00001
     10       4.6604     -0.00000
     11       4.8761     -0.00000
     12       7.1641     -0.00000
     13       7.6310     -0.00000
     14       9.7787      0.00000
     15       9.9944      0.00000
     16      10.5069      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6515      1.00000
      2      -3.7047      1.00000
      3      -2.3328      1.00000
      4      -1.9182      1.00000
      5      -1.0624      1.00000
      6      -0.5168      1.00000
      7       0.5905      1.00000
      8       2.1865      1.00000
      9       2.5966      1.00001
     10       4.6604     -0.00000
     11       4.8761     -0.00000
     12       7.1641     -0.00000
     13       7.6310     -0.00000
     14       9.7788      0.00000
     15       9.9897      0.00000
     16      10.5067      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1208      1.00000
      2      -9.1866      1.00000
      3      -7.8156      1.00000
      4      -5.9417      1.00000
      5      -3.4857      1.00000
      6      -0.7535      1.00000
      7       2.4977      1.00000
      8       5.3107     -0.00000
      9       5.9758     -0.00000
     10       8.4881     -0.00000
     11       8.5520     -0.00000
     12      11.0048      0.00000
     13      11.0402      0.00000
     14      11.5437      0.00000
     15      11.6955      0.00000
     16      12.6176      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1208      1.00000
      2      -9.1866      1.00000
      3      -7.8156      1.00000
      4      -5.9417      1.00000
      5      -3.4857      1.00000
      6      -0.7535      1.00000
      7       2.4977      1.00000
      8       5.3107     -0.00000
      9       5.9758     -0.00000
     10       8.4881     -0.00000
     11       8.5520     -0.00000
     12      11.0045      0.00000
     13      11.0404      0.00000
     14      11.5448      0.00000
     15      11.6996      0.00000
     16      12.5819      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1208      1.00000
      2      -9.1866      1.00000
      3      -7.8156      1.00000
      4      -5.9417      1.00000
      5      -3.4857      1.00000
      6      -0.7535      1.00000
      7       2.4977      1.00000
      8       5.3107     -0.00000
      9       5.9758     -0.00000
     10       8.4881     -0.00000
     11       8.5520     -0.00000
     12      11.0046      0.00000
     13      11.0405      0.00000
     14      11.5456      0.00000
     15      11.7054      0.00000
     16      12.5976      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1293      1.00000
      2      -8.1924      1.00000
      3      -6.8163      1.00000
      4      -4.9373      1.00000
      5      -2.4684      1.00000
      6       0.2366      1.00000
      7       3.4256      0.01412
      8       6.0031     -0.00000
      9       6.7259     -0.00000
     10       7.3067     -0.00000
     11       7.9242     -0.00000
     12       8.9732      0.00000
     13       9.1719      0.00000
     14       9.5888      0.00000
     15       9.8195      0.00000
     16      10.2676      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1293      1.00000
      2      -8.1924      1.00000
      3      -6.8163      1.00000
      4      -4.9373      1.00000
      5      -2.4684      1.00000
      6       0.2366      1.00000
      7       3.4256      0.01412
      8       6.0031     -0.00000
      9       6.7259     -0.00000
     10       7.3067     -0.00000
     11       7.9242     -0.00000
     12       8.9732      0.00000
     13       9.1719      0.00000
     14       9.5891      0.00000
     15       9.8194      0.00000
     16      10.2678      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1293      1.00000
      2      -8.1924      1.00000
      3      -6.8163      1.00000
      4      -4.9373      1.00000
      5      -2.4684      1.00000
      6       0.2366      1.00000
      7       3.4256      0.01412
      8       6.0031     -0.00000
      9       6.7259     -0.00000
     10       7.3067     -0.00000
     11       7.9242     -0.00000
     12       8.9732      0.00000
     13       9.1719      0.00000
     14       9.5888      0.00000
     15       9.8197      0.00000
     16      10.2704      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1293      1.00000
      2      -8.1924      1.00000
      3      -6.8163      1.00000
      4      -4.9373      1.00000
      5      -2.4684      1.00000
      6       0.2366      1.00000
      7       3.4256      0.01412
      8       6.0031     -0.00000
      9       6.7259     -0.00000
     10       7.3067     -0.00000
     11       7.9242     -0.00000
     12       8.9732      0.00000
     13       9.1719      0.00000
     14       9.5889      0.00000
     15       9.8194      0.00000
     16      10.2671      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1293      1.00000
      2      -8.1924      1.00000
      3      -6.8163      1.00000
      4      -4.9373      1.00000
      5      -2.4684      1.00000
      6       0.2366      1.00000
      7       3.4256      0.01412
      8       6.0031     -0.00000
      9       6.7259     -0.00000
     10       7.3067     -0.00000
     11       7.9242     -0.00000
     12       8.9732      0.00000
     13       9.1719      0.00000
     14       9.5890      0.00000
     15       9.8194      0.00000
     16      10.2731      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1293      1.00000
      2      -8.1924      1.00000
      3      -6.8163      1.00000
      4      -4.9373      1.00000
      5      -2.4684      1.00000
      6       0.2366      1.00000
      7       3.4256      0.01412
      8       6.0031     -0.00000
      9       6.7259     -0.00000
     10       7.3067     -0.00000
     11       7.9242     -0.00000
     12       8.9732      0.00000
     13       9.1719      0.00000
     14       9.5888      0.00000
     15       9.8195      0.00000
     16      10.2673      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6397      1.00000
      2      -6.6986      1.00000
      3      -5.3155      1.00000
      4      -3.4352      1.00000
      5      -0.9726      1.00000
      6       1.6264      1.00000
      7       3.2065      0.75065
      8       4.2300     -0.00000
      9       5.1264     -0.00000
     10       5.6161     -0.00000
     11       7.1757     -0.00000
     12       7.5056     -0.00000
     13       8.0407     -0.00000
     14       8.5121     -0.00000
     15       9.0369      0.00000
     16       9.6389      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6397      1.00000
      2      -6.6986      1.00000
      3      -5.3155      1.00000
      4      -3.4352      1.00000
      5      -0.9726      1.00000
      6       1.6264      1.00000
      7       3.2065      0.75064
      8       4.2300     -0.00000
      9       5.1264     -0.00000
     10       5.6161     -0.00000
     11       7.1757     -0.00000
     12       7.5056     -0.00000
     13       8.0407     -0.00000
     14       8.5120     -0.00000
     15       9.0369      0.00000
     16       9.6384      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6397      1.00000
      2      -6.6986      1.00000
      3      -5.3155      1.00000
      4      -3.4352      1.00000
      5      -0.9726      1.00000
      6       1.6264      1.00000
      7       3.2065      0.75064
      8       4.2300     -0.00000
      9       5.1264     -0.00000
     10       5.6161     -0.00000
     11       7.1757     -0.00000
     12       7.5056     -0.00000
     13       8.0407     -0.00000
     14       8.5120     -0.00000
     15       9.0369      0.00000
     16       9.6385      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6397      1.00000
      2      -6.6986      1.00000
      3      -5.3155      1.00000
      4      -3.4352      1.00000
      5      -0.9726      1.00000
      6       1.6264      1.00000
      7       3.2065      0.75065
      8       4.2300     -0.00000
      9       5.1264     -0.00000
     10       5.6161     -0.00000
     11       7.1757     -0.00000
     12       7.5056     -0.00000
     13       8.0407     -0.00000
     14       8.5120     -0.00000
     15       9.0369      0.00000
     16       9.6385      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6397      1.00000
      2      -6.6986      1.00000
      3      -5.3155      1.00000
      4      -3.4352      1.00000
      5      -0.9726      1.00000
      6       1.6264      1.00000
      7       3.2065      0.75064
      8       4.2300     -0.00000
      9       5.1264     -0.00000
     10       5.6161     -0.00000
     11       7.1757     -0.00000
     12       7.5056     -0.00000
     13       8.0407     -0.00000
     14       8.5120     -0.00000
     15       9.0369      0.00000
     16       9.6407      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6397      1.00000
      2      -6.6986      1.00000
      3      -5.3155      1.00000
      4      -3.4352      1.00000
      5      -0.9726      1.00000
      6       1.6264      1.00000
      7       3.2065      0.75064
      8       4.2300     -0.00000
      9       5.1264     -0.00000
     10       5.6161     -0.00000
     11       7.1757     -0.00000
     12       7.5056     -0.00000
     13       8.0407     -0.00000
     14       8.5120     -0.00000
     15       9.0369      0.00000
     16       9.6521      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6481      1.00000
      2      -4.7022      1.00000
      3      -3.3170      1.00000
      4      -1.4735      1.00000
      5      -0.2253      1.00000
      6       0.4750      1.00000
      7       1.3366      1.00000
      8       2.4219      1.00000
      9       3.7926     -0.00067
     10       4.1115     -0.00000
     11       6.2519     -0.00000
     12       6.7085     -0.00000
     13       7.7275     -0.00000
     14       8.4673     -0.00000
     15       8.9456      0.00000
     16       9.6772      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6481      1.00000
      2      -4.7022      1.00000
      3      -3.3170      1.00000
      4      -1.4735      1.00000
      5      -0.2253      1.00000
      6       0.4750      1.00000
      7       1.3366      1.00000
      8       2.4219      1.00000
      9       3.7926     -0.00067
     10       4.1115     -0.00000
     11       6.2519     -0.00000
     12       6.7085     -0.00000
     13       7.7275     -0.00000
     14       8.4594     -0.00000
     15       9.0985      0.00000
     16       9.7150      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6481      1.00000
      2      -4.7022      1.00000
      3      -3.3170      1.00000
      4      -1.4735      1.00000
      5      -0.2253      1.00000
      6       0.4750      1.00000
      7       1.3366      1.00000
      8       2.4219      1.00000
      9       3.7926     -0.00067
     10       4.1115     -0.00000
     11       6.2519     -0.00000
     12       6.7085     -0.00000
     13       7.7276     -0.00000
     14       8.4591     -0.00000
     15       8.9346      0.00000
     16       9.4173      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6481      1.00000
      2      -4.7022      1.00000
      3      -3.3170      1.00000
      4      -1.4735      1.00000
      5      -0.2253      1.00000
      6       0.4750      1.00000
      7       1.3366      1.00000
      8       2.4219      1.00000
      9       3.7926     -0.00067
     10       4.1115     -0.00000
     11       6.2519     -0.00000
     12       6.7085     -0.00000
     13       7.7276     -0.00000
     14       8.4610     -0.00000
     15       8.9346      0.00000
     16       9.5844      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6481      1.00000
      2      -4.7022      1.00000
      3      -3.3170      1.00000
      4      -1.4735      1.00000
      5      -0.2253      1.00000
      6       0.4750      1.00000
      7       1.3366      1.00000
      8       2.4219      1.00000
      9       3.7926     -0.00067
     10       4.1115     -0.00000
     11       6.2519     -0.00000
     12       6.7085     -0.00000
     13       7.7275     -0.00000
     14       8.4612     -0.00000
     15       8.9471      0.00000
     16       9.5201      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6481      1.00000
      2      -4.7022      1.00000
      3      -3.3170      1.00000
      4      -1.4735      1.00000
      5      -0.2253      1.00000
      6       0.4750      1.00000
      7       1.3366      1.00000
      8       2.4219      1.00000
      9       3.7926     -0.00067
     10       4.1115     -0.00000
     11       6.2519     -0.00000
     12       6.7085     -0.00000
     13       7.7275     -0.00000
     14       8.4591     -0.00000
     15       8.9346      0.00000
     16       9.4043      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1697      1.00000
      2      -3.1407      1.00000
      3      -2.2235      1.00000
      4      -2.2114      1.00000
      5      -1.0754      1.00000
      6      -0.6801      1.00000
      7       0.8411      1.00000
      8       1.5999      1.00000
      9       3.5856     -0.02379
     10       3.7342     -0.00243
     11       5.8347     -0.00000
     12       6.2192     -0.00000
     13       7.3982     -0.00000
     14       8.1813     -0.00000
     15       9.0025      0.00000
     16       9.3083      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1697      1.00000
      2      -3.1407      1.00000
      3      -2.2235      1.00000
      4      -2.2114      1.00000
      5      -1.0754      1.00000
      6      -0.6801      1.00000
      7       0.8411      1.00000
      8       1.5999      1.00000
      9       3.5856     -0.02379
     10       3.7342     -0.00243
     11       5.8347     -0.00000
     12       6.2192     -0.00000
     13       7.3982     -0.00000
     14       8.1813     -0.00000
     15       9.0017      0.00000
     16       9.2900      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1697      1.00000
      2      -3.1407      1.00000
      3      -2.2235      1.00000
      4      -2.2114      1.00000
      5      -1.0754      1.00000
      6      -0.6801      1.00000
      7       0.8411      1.00000
      8       1.5999      1.00000
      9       3.5856     -0.02379
     10       3.7342     -0.00243
     11       5.8347     -0.00000
     12       6.2192     -0.00000
     13       7.3982     -0.00000
     14       8.1813     -0.00000
     15       9.0017      0.00000
     16       9.2944      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8880      1.00000
      2      -6.9479      1.00000
      3      -5.5658      1.00000
      4      -3.6851      1.00000
      5      -1.2159      1.00000
      6       1.4362      1.00000
      7       4.3273     -0.00000
      8       5.4870     -0.00000
      9       5.8761     -0.00000
     10       6.5020     -0.00000
     11       6.7990     -0.00000
     12       7.3094     -0.00000
     13       7.7822     -0.00000
     14       7.8900     -0.00000
     15       8.0288     -0.00000
     16       9.4522      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8880      1.00000
      2      -6.9479      1.00000
      3      -5.5658      1.00000
      4      -3.6851      1.00000
      5      -1.2159      1.00000
      6       1.4362      1.00000
      7       4.3273     -0.00000
      8       5.4870     -0.00000
      9       5.8761     -0.00000
     10       6.5020     -0.00000
     11       6.7990     -0.00000
     12       7.3094     -0.00000
     13       7.7822     -0.00000
     14       7.8900     -0.00000
     15       8.0288     -0.00000
     16       9.5475      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8880      1.00000
      2      -6.9479      1.00000
      3      -5.5658      1.00000
      4      -3.6851      1.00000
      5      -1.2159      1.00000
      6       1.4362      1.00000
      7       4.3273     -0.00000
      8       5.4870     -0.00000
      9       5.8761     -0.00000
     10       6.5020     -0.00000
     11       6.7990     -0.00000
     12       7.3094     -0.00000
     13       7.7822     -0.00000
     14       7.8900     -0.00000
     15       8.0288     -0.00000
     16       9.4594      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1457      1.00000
      2      -5.2017      1.00000
      3      -3.8146      1.00000
      4      -1.9484      1.00000
      5       0.4333      1.00000
      6       1.9453      1.00000
      7       2.7865      1.00170
      8       3.5260     -0.03496
      9       4.4464     -0.00000
     10       4.6337     -0.00000
     11       5.5034     -0.00000
     12       6.0791     -0.00000
     13       6.6419     -0.00000
     14       7.1714     -0.00000
     15       8.4859     -0.00000
     16       8.8633      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1457      1.00000
      2      -5.2017      1.00000
      3      -3.8146      1.00000
      4      -1.9484      1.00000
      5       0.4333      1.00000
      6       1.9453      1.00000
      7       2.7865      1.00170
      8       3.5260     -0.03496
      9       4.4464     -0.00000
     10       4.6337     -0.00000
     11       5.5034     -0.00000
     12       6.0791     -0.00000
     13       6.6419     -0.00000
     14       7.1714     -0.00000
     15       8.4737     -0.00000
     16       8.8501      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1457      1.00000
      2      -5.2017      1.00000
      3      -3.8146      1.00000
      4      -1.9484      1.00000
      5       0.4333      1.00000
      6       1.9453      1.00000
      7       2.7865      1.00170
      8       3.5260     -0.03496
      9       4.4464     -0.00000
     10       4.6337     -0.00000
     11       5.5034     -0.00000
     12       6.0791     -0.00000
     13       6.6419     -0.00000
     14       7.1714     -0.00000
     15       8.4664     -0.00000
     16       8.8266      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1457      1.00000
      2      -5.2017      1.00000
      3      -3.8146      1.00000
      4      -1.9484      1.00000
      5       0.4333      1.00000
      6       1.9453      1.00000
      7       2.7865      1.00170
      8       3.5260     -0.03496
      9       4.4464     -0.00000
     10       4.6337     -0.00000
     11       5.5034     -0.00000
     12       6.0791     -0.00000
     13       6.6419     -0.00000
     14       7.1714     -0.00000
     15       8.4846     -0.00000
     16       8.8445      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1457      1.00000
      2      -5.2017      1.00000
      3      -3.8146      1.00000
      4      -1.9484      1.00000
      5       0.4333      1.00000
      6       1.9453      1.00000
      7       2.7865      1.00170
      8       3.5260     -0.03496
      9       4.4464     -0.00000
     10       4.6337     -0.00000
     11       5.5034     -0.00000
     12       6.0791     -0.00000
     13       6.6419     -0.00000
     14       7.1714     -0.00000
     15       8.4675     -0.00000
     16       8.8687      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1457      1.00000
      2      -5.2017      1.00000
      3      -3.8146      1.00000
      4      -1.9484      1.00000
      5       0.4333      1.00000
      6       1.9453      1.00000
      7       2.7865      1.00170
      8       3.5260     -0.03496
      9       4.4464     -0.00000
     10       4.6337     -0.00000
     11       5.5034     -0.00000
     12       6.0791     -0.00000
     13       6.6419     -0.00000
     14       7.1714     -0.00000
     15       8.6081     -0.00000
     16       9.1254      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8990      1.00000
      2      -2.9570      1.00000
      3      -1.5906      1.00000
      4      -1.1668      1.00000
      5      -0.3300      1.00000
      6       0.2004      1.00000
      7       1.3169      1.00000
      8       2.8111      1.00282
      9       3.1878      0.81359
     10       4.1134     -0.00000
     11       4.8279     -0.00000
     12       5.6176     -0.00000
     13       5.8915     -0.00000
     14       6.7876     -0.00000
     15       7.9243     -0.00000
     16       8.3169     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8990      1.00000
      2      -2.9570      1.00000
      3      -1.5906      1.00000
      4      -1.1668      1.00000
      5      -0.3300      1.00000
      6       0.2004      1.00000
      7       1.3169      1.00000
      8       2.8111      1.00282
      9       3.1878      0.81359
     10       4.1134     -0.00000
     11       4.8279     -0.00000
     12       5.6176     -0.00000
     13       5.8915     -0.00000
     14       6.7876     -0.00000
     15       7.9238     -0.00000
     16       8.3552     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8990      1.00000
      2      -2.9570      1.00000
      3      -1.5906      1.00000
      4      -1.1668      1.00000
      5      -0.3300      1.00000
      6       0.2004      1.00000
      7       1.3169      1.00000
      8       2.8111      1.00282
      9       3.1878      0.81359
     10       4.1134     -0.00000
     11       4.8279     -0.00000
     12       5.6176     -0.00000
     13       5.8915     -0.00000
     14       6.7876     -0.00000
     15       7.9216     -0.00000
     16       8.3863     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8990      1.00000
      2      -2.9570      1.00000
      3      -1.5906      1.00000
      4      -1.1668      1.00000
      5      -0.3300      1.00000
      6       0.2004      1.00000
      7       1.3169      1.00000
      8       2.8111      1.00282
      9       3.1878      0.81359
     10       4.1134     -0.00000
     11       4.8279     -0.00000
     12       5.6176     -0.00000
     13       5.8915     -0.00000
     14       6.7876     -0.00000
     15       7.9227     -0.00000
     16       8.3380     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8990      1.00000
      2      -2.9570      1.00000
      3      -1.5906      1.00000
      4      -1.1668      1.00000
      5      -0.3300      1.00000
      6       0.2004      1.00000
      7       1.3169      1.00000
      8       2.8111      1.00282
      9       3.1878      0.81359
     10       4.1134     -0.00000
     11       4.8279     -0.00000
     12       5.6176     -0.00000
     13       5.8915     -0.00000
     14       6.7876     -0.00000
     15       7.9333     -0.00000
     16       8.2899     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8990      1.00000
      2      -2.9570      1.00000
      3      -1.5906      1.00000
      4      -1.1668      1.00000
      5      -0.3300      1.00000
      6       0.2004      1.00000
      7       1.3169      1.00000
      8       2.8111      1.00282
      9       3.1878      0.81359
     10       4.1134     -0.00000
     11       4.8279     -0.00000
     12       5.6176     -0.00000
     13       5.8915     -0.00000
     14       6.7876     -0.00000
     15       7.9230     -0.00000
     16       8.4084     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1470      1.00000
      2      -3.2050      1.00000
      3      -1.8268      1.00000
      4      -0.0421      1.00000
      5       1.2452      1.00000
      6       1.2570      1.00000
      7       1.7592      1.00000
      8       2.1842      1.00000
      9       2.9232      1.01729
     10       3.4447     -0.00830
     11       4.2076     -0.00000
     12       5.3053     -0.00000
     13       5.3714     -0.00000
     14       6.0355     -0.00000
     15       7.8685     -0.00000
     16       8.0546     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1470      1.00000
      2      -3.2050      1.00000
      3      -1.8268      1.00000
      4      -0.0421      1.00000
      5       1.2452      1.00000
      6       1.2570      1.00000
      7       1.7592      1.00000
      8       2.1842      1.00000
      9       2.9232      1.01729
     10       3.4447     -0.00830
     11       4.2076     -0.00000
     12       5.3053     -0.00000
     13       5.3714     -0.00000
     14       6.0355     -0.00000
     15       7.8714     -0.00000
     16       7.9153     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1470      1.00000
      2      -3.2050      1.00000
      3      -1.8268      1.00000
      4      -0.0421      1.00000
      5       1.2452      1.00000
      6       1.2570      1.00000
      7       1.7592      1.00000
      8       2.1842      1.00000
      9       2.9232      1.01729
     10       3.4447     -0.00830
     11       4.2076     -0.00000
     12       5.3053     -0.00000
     13       5.3714     -0.00000
     14       6.0355     -0.00000
     15       7.8798     -0.00000
     16       7.9166     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6693      1.00000
      2      -1.6379      1.00000
      3      -0.7506      1.00000
      4      -0.7218      1.00000
      5       0.3745      1.00000
      6       0.7458      1.00000
      7       1.0455      1.00000
      8       1.7853      1.00000
      9       2.3352      1.00000
     10       2.6000      1.00001
     11       3.9184     -0.00002
     12       5.2052     -0.00000
     13       5.4263     -0.00000
     14       5.6167     -0.00000
     15       7.3055     -0.00000
     16       7.6333     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6693      1.00000
      2      -1.6379      1.00000
      3      -0.7506      1.00000
      4      -0.7218      1.00000
      5       0.3745      1.00000
      6       0.7458      1.00000
      7       1.0455      1.00000
      8       1.7853      1.00000
      9       2.3352      1.00000
     10       2.6000      1.00001
     11       3.9184     -0.00002
     12       5.2052     -0.00000
     13       5.4263     -0.00000
     14       5.6167     -0.00000
     15       7.3078     -0.00000
     16       7.6835     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6693      1.00000
      2      -1.6379      1.00000
      3      -0.7506      1.00000
      4      -0.7218      1.00000
      5       0.3745      1.00000
      6       0.7458      1.00000
      7       1.0455      1.00000
      8       1.7853      1.00000
      9       2.3352      1.00000
     10       2.6000      1.00001
     11       3.9184     -0.00002
     12       5.2052     -0.00000
     13       5.4263     -0.00000
     14       5.6167     -0.00000
     15       7.3055     -0.00000
     16       7.6533     -0.00000
 Fermi energy:         3.2687765408

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8641      1.00000
      2      -9.9316      1.00000
      3      -8.5645      1.00000
      4      -6.6957      1.00000
      5      -4.2544      1.00000
      6      -1.5047      1.00000
      7       1.7471      1.00000
      8       4.6674     -0.00000
      9       5.3561     -0.00000
     10       7.9085     -0.00000
     11       8.0019     -0.00000
     12      11.8870      0.00000
     13      12.2018      0.00000
     14      16.0850      0.00000
     15      16.1438      0.00000
     16      16.3788      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6163      1.00000
      2      -9.6833      1.00000
      3      -8.3149      1.00000
      4      -6.4442      1.00000
      5      -3.9977      1.00000
      6      -1.2538      1.00000
      7       2.0015      1.00000
      8       4.8854     -0.00000
      9       5.5638     -0.00000
     10       8.1081     -0.00000
     11       8.1976     -0.00000
     12      12.0258      0.00000
     13      12.3034      0.00000
     14      12.8430      0.00000
     15      13.6112      0.00000
     16      14.3469      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6163      1.00000
      2      -9.6833      1.00000
      3      -8.3149      1.00000
      4      -6.4442      1.00000
      5      -3.9977      1.00000
      6      -1.2538      1.00000
      7       2.0015      1.00000
      8       4.8854     -0.00000
      9       5.5638     -0.00000
     10       8.1081     -0.00000
     11       8.1976     -0.00000
     12      12.0258      0.00000
     13      12.3034      0.00000
     14      12.8430      0.00000
     15      13.6109      0.00000
     16      14.2406      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6163      1.00000
      2      -9.6833      1.00000
      3      -8.3149      1.00000
      4      -6.4442      1.00000
      5      -3.9977      1.00000
      6      -1.2538      1.00000
      7       2.0015      1.00000
      8       4.8854     -0.00000
      9       5.5638     -0.00000
     10       8.1081     -0.00000
     11       8.1976     -0.00000
     12      12.0258      0.00000
     13      12.3034      0.00000
     14      12.8430      0.00000
     15      13.6110      0.00000
     16      14.2696      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8730      1.00000
      2      -8.9381      1.00000
      3      -7.5658      1.00000
      4      -5.6904      1.00000
      5      -3.2304      1.00000
      6      -0.5046      1.00000
      7       2.7377      1.00056
      8       5.5104     -0.00000
      9       6.1777     -0.00000
     10       8.3964     -0.00000
     11       8.7440      0.00000
     12       9.2865      0.00000
     13       9.7410      0.00000
     14      10.8153      0.00000
     15      12.2931      0.00000
     16      12.6727      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8730      1.00000
      2      -8.9381      1.00000
      3      -7.5658      1.00000
      4      -5.6904      1.00000
      5      -3.2304      1.00000
      6      -0.5046      1.00000
      7       2.7377      1.00056
      8       5.5104     -0.00000
      9       6.1777     -0.00000
     10       8.3964     -0.00000
     11       8.7440      0.00000
     12       9.2865      0.00000
     13       9.7410      0.00000
     14      10.8153      0.00000
     15      12.2903      0.00000
     16      12.6306      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8730      1.00000
      2      -8.9381      1.00000
      3      -7.5658      1.00000
      4      -5.6904      1.00000
      5      -3.2304      1.00000
      6      -0.5046      1.00000
      7       2.7377      1.00056
      8       5.5104     -0.00000
      9       6.1777     -0.00000
     10       8.3964     -0.00000
     11       8.7440      0.00000
     12       9.2865      0.00000
     13       9.7410      0.00000
     14      10.8153      0.00000
     15      12.2904      0.00000
     16      12.6295      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6332      1.00000
      2      -7.6949      1.00000
      3      -6.3162      1.00000
      4      -4.4356      1.00000
      5      -1.9642      1.00000
      6       0.7184      1.00000
      7       3.7498     -0.00175
      8       5.0369     -0.00000
      9       5.9740     -0.00000
     10       6.7151     -0.00000
     11       7.1841     -0.00000
     12       7.3337     -0.00000
     13       8.8188      0.00000
     14       9.7181      0.00000
     15       9.9624      0.00000
     16      10.8702      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6332      1.00000
      2      -7.6949      1.00000
      3      -6.3162      1.00000
      4      -4.4356      1.00000
      5      -1.9642      1.00000
      6       0.7184      1.00000
      7       3.7498     -0.00175
      8       5.0369     -0.00000
      9       5.9740     -0.00000
     10       6.7151     -0.00000
     11       7.1841     -0.00000
     12       7.3337     -0.00000
     13       8.8188      0.00000
     14       9.7181      0.00000
     15       9.9624      0.00000
     16      10.8695      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6332      1.00000
      2      -7.6949      1.00000
      3      -6.3162      1.00000
      4      -4.4356      1.00000
      5      -1.9642      1.00000
      6       0.7184      1.00000
      7       3.7498     -0.00175
      8       5.0369     -0.00000
      9       5.9740     -0.00000
     10       6.7151     -0.00000
     11       7.1841     -0.00000
     12       7.3337     -0.00000
     13       8.8188      0.00000
     14       9.7181      0.00000
     15       9.9624      0.00000
     16      10.8696      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8940      1.00000
      2      -5.9503      1.00000
      3      -4.5649      1.00000
      4      -2.6897      1.00000
      5      -0.2811      1.00000
      6       1.2189      1.00000
      7       2.1082      1.00000
      8       2.8698      1.00808
      9       3.7835     -0.00082
     10       5.4803     -0.00000
     11       5.7070     -0.00000
     12       7.7220     -0.00000
     13       8.1962     -0.00000
     14       8.6819     -0.00000
     15       9.9683      0.00000
     16      10.9173      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8940      1.00000
      2      -5.9503      1.00000
      3      -4.5649      1.00000
      4      -2.6897      1.00000
      5      -0.2811      1.00000
      6       1.2189      1.00000
      7       2.1082      1.00000
      8       2.8698      1.00808
      9       3.7835     -0.00082
     10       5.4803     -0.00000
     11       5.7070     -0.00000
     12       7.7220     -0.00000
     13       8.1962     -0.00000
     14       8.6819     -0.00000
     15       9.9684      0.00000
     16      10.9322      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8940      1.00000
      2      -5.9503      1.00000
      3      -4.5649      1.00000
      4      -2.6897      1.00000
      5      -0.2811      1.00000
      6       1.2189      1.00000
      7       2.1082      1.00000
      8       2.8698      1.00808
      9       3.7835     -0.00082
     10       5.4803     -0.00000
     11       5.7070     -0.00000
     12       7.7220     -0.00000
     13       8.1962     -0.00000
     14       8.6819     -0.00000
     15       9.9683      0.00000
     16      10.9469      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6515      1.00000
      2      -3.7047      1.00000
      3      -2.3328      1.00000
      4      -1.9182      1.00000
      5      -1.0624      1.00000
      6      -0.5168      1.00000
      7       0.5905      1.00000
      8       2.1865      1.00000
      9       2.5966      1.00001
     10       4.6604     -0.00000
     11       4.8761     -0.00000
     12       7.1641     -0.00000
     13       7.6310     -0.00000
     14       9.7787      0.00000
     15       9.9959      0.00000
     16      10.5030      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6515      1.00000
      2      -3.7047      1.00000
      3      -2.3328      1.00000
      4      -1.9182      1.00000
      5      -1.0624      1.00000
      6      -0.5168      1.00000
      7       0.5905      1.00000
      8       2.1865      1.00000
      9       2.5966      1.00001
     10       4.6604     -0.00000
     11       4.8761     -0.00000
     12       7.1641     -0.00000
     13       7.6310     -0.00000
     14       9.7878      0.00000
     15      10.0072      0.00000
     16      10.4679      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6515      1.00000
      2      -3.7047      1.00000
      3      -2.3328      1.00000
      4      -1.9182      1.00000
      5      -1.0624      1.00000
      6      -0.5168      1.00000
      7       0.5905      1.00000
      8       2.1865      1.00000
      9       2.5966      1.00001
     10       4.6604     -0.00000
     11       4.8761     -0.00000
     12       7.1641     -0.00000
     13       7.6310     -0.00000
     14       9.7790      0.00000
     15       9.9911      0.00000
     16      10.5041      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1208      1.00000
      2      -9.1866      1.00000
      3      -7.8156      1.00000
      4      -5.9417      1.00000
      5      -3.4857      1.00000
      6      -0.7535      1.00000
      7       2.4977      1.00000
      8       5.3107     -0.00000
      9       5.9758     -0.00000
     10       8.4881     -0.00000
     11       8.5520     -0.00000
     12      11.0045      0.00000
     13      11.0406      0.00000
     14      11.5453      0.00000
     15      11.7024      0.00000
     16      12.5748      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1208      1.00000
      2      -9.1866      1.00000
      3      -7.8156      1.00000
      4      -5.9417      1.00000
      5      -3.4857      1.00000
      6      -0.7535      1.00000
      7       2.4977      1.00000
      8       5.3107     -0.00000
      9       5.9758     -0.00000
     10       8.4881     -0.00000
     11       8.5520     -0.00000
     12      11.0045      0.00000
     13      11.0403      0.00000
     14      11.5457      0.00000
     15      11.6950      0.00000
     16      12.5840      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1208      1.00000
      2      -9.1866      1.00000
      3      -7.8156      1.00000
      4      -5.9417      1.00000
      5      -3.4857      1.00000
      6      -0.7535      1.00000
      7       2.4977      1.00000
      8       5.3107     -0.00000
      9       5.9758     -0.00000
     10       8.4881     -0.00000
     11       8.5520     -0.00000
     12      11.0045      0.00000
     13      11.0404      0.00000
     14      11.5445      0.00000
     15      11.6980      0.00000
     16      12.5594      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1293      1.00000
      2      -8.1924      1.00000
      3      -6.8163      1.00000
      4      -4.9373      1.00000
      5      -2.4684      1.00000
      6       0.2366      1.00000
      7       3.4256      0.01413
      8       6.0031     -0.00000
      9       6.7259     -0.00000
     10       7.3067     -0.00000
     11       7.9242     -0.00000
     12       8.9732      0.00000
     13       9.1719      0.00000
     14       9.5888      0.00000
     15       9.8194      0.00000
     16      10.2919      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1293      1.00000
      2      -8.1924      1.00000
      3      -6.8163      1.00000
      4      -4.9373      1.00000
      5      -2.4684      1.00000
      6       0.2366      1.00000
      7       3.4256      0.01413
      8       6.0031     -0.00000
      9       6.7259     -0.00000
     10       7.3067     -0.00000
     11       7.9242     -0.00000
     12       8.9732      0.00000
     13       9.1721      0.00000
     14       9.5888      0.00000
     15       9.8198      0.00000
     16      10.2908      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1293      1.00000
      2      -8.1924      1.00000
      3      -6.8163      1.00000
      4      -4.9373      1.00000
      5      -2.4684      1.00000
      6       0.2366      1.00000
      7       3.4256      0.01413
      8       6.0031     -0.00000
      9       6.7259     -0.00000
     10       7.3067     -0.00000
     11       7.9242     -0.00000
     12       8.9732      0.00000
     13       9.1719      0.00000
     14       9.5889      0.00000
     15       9.8194      0.00000
     16      10.2718      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1293      1.00000
      2      -8.1924      1.00000
      3      -6.8163      1.00000
      4      -4.9373      1.00000
      5      -2.4684      1.00000
      6       0.2366      1.00000
      7       3.4256      0.01413
      8       6.0031     -0.00000
      9       6.7259     -0.00000
     10       7.3067     -0.00000
     11       7.9242     -0.00000
     12       8.9732      0.00000
     13       9.1719      0.00000
     14       9.5888      0.00000
     15       9.8195      0.00000
     16      10.2683      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1293      1.00000
      2      -8.1924      1.00000
      3      -6.8163      1.00000
      4      -4.9373      1.00000
      5      -2.4684      1.00000
      6       0.2366      1.00000
      7       3.4256      0.01413
      8       6.0031     -0.00000
      9       6.7259     -0.00000
     10       7.3067     -0.00000
     11       7.9242     -0.00000
     12       8.9732      0.00000
     13       9.1719      0.00000
     14       9.5888      0.00000
     15       9.8194      0.00000
     16      10.2667      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1293      1.00000
      2      -8.1924      1.00000
      3      -6.8163      1.00000
      4      -4.9373      1.00000
      5      -2.4684      1.00000
      6       0.2366      1.00000
      7       3.4256      0.01413
      8       6.0031     -0.00000
      9       6.7259     -0.00000
     10       7.3067     -0.00000
     11       7.9242     -0.00000
     12       8.9732      0.00000
     13       9.1719      0.00000
     14       9.5888      0.00000
     15       9.8194      0.00000
     16      10.2677      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6397      1.00000
      2      -6.6986      1.00000
      3      -5.3155      1.00000
      4      -3.4352      1.00000
      5      -0.9726      1.00000
      6       1.6264      1.00000
      7       3.2065      0.75065
      8       4.2300     -0.00000
      9       5.1264     -0.00000
     10       5.6161     -0.00000
     11       7.1757     -0.00000
     12       7.5056     -0.00000
     13       8.0407     -0.00000
     14       8.5120     -0.00000
     15       9.0369      0.00000
     16       9.6388      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6397      1.00000
      2      -6.6986      1.00000
      3      -5.3155      1.00000
      4      -3.4352      1.00000
      5      -0.9726      1.00000
      6       1.6264      1.00000
      7       3.2065      0.75065
      8       4.2300     -0.00000
      9       5.1264     -0.00000
     10       5.6161     -0.00000
     11       7.1757     -0.00000
     12       7.5056     -0.00000
     13       8.0407     -0.00000
     14       8.5121     -0.00000
     15       9.0369      0.00000
     16       9.6489      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6397      1.00000
      2      -6.6986      1.00000
      3      -5.3155      1.00000
      4      -3.4352      1.00000
      5      -0.9726      1.00000
      6       1.6264      1.00000
      7       3.2065      0.75065
      8       4.2300     -0.00000
      9       5.1264     -0.00000
     10       5.6161     -0.00000
     11       7.1757     -0.00000
     12       7.5056     -0.00000
     13       8.0407     -0.00000
     14       8.5120     -0.00000
     15       9.0369      0.00000
     16       9.6385      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6397      1.00000
      2      -6.6986      1.00000
      3      -5.3155      1.00000
      4      -3.4352      1.00000
      5      -0.9726      1.00000
      6       1.6264      1.00000
      7       3.2065      0.75065
      8       4.2300     -0.00000
      9       5.1264     -0.00000
     10       5.6161     -0.00000
     11       7.1757     -0.00000
     12       7.5056     -0.00000
     13       8.0407     -0.00000
     14       8.5120     -0.00000
     15       9.0370      0.00000
     16       9.6406      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6397      1.00000
      2      -6.6986      1.00000
      3      -5.3155      1.00000
      4      -3.4352      1.00000
      5      -0.9726      1.00000
      6       1.6264      1.00000
      7       3.2065      0.75065
      8       4.2300     -0.00000
      9       5.1264     -0.00000
     10       5.6161     -0.00000
     11       7.1757     -0.00000
     12       7.5056     -0.00000
     13       8.0407     -0.00000
     14       8.5120     -0.00000
     15       9.0369      0.00000
     16       9.6389      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6397      1.00000
      2      -6.6986      1.00000
      3      -5.3155      1.00000
      4      -3.4352      1.00000
      5      -0.9726      1.00000
      6       1.6264      1.00000
      7       3.2065      0.75065
      8       4.2300     -0.00000
      9       5.1264     -0.00000
     10       5.6161     -0.00000
     11       7.1757     -0.00000
     12       7.5056     -0.00000
     13       8.0407     -0.00000
     14       8.5121     -0.00000
     15       9.0369      0.00000
     16       9.6407      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6481      1.00000
      2      -4.7022      1.00000
      3      -3.3170      1.00000
      4      -1.4735      1.00000
      5      -0.2253      1.00000
      6       0.4750      1.00000
      7       1.3366      1.00000
      8       2.4219      1.00000
      9       3.7926     -0.00067
     10       4.1115     -0.00000
     11       6.2519     -0.00000
     12       6.7085     -0.00000
     13       7.7275     -0.00000
     14       8.4622     -0.00000
     15       8.9370      0.00000
     16       9.5166      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6481      1.00000
      2      -4.7022      1.00000
      3      -3.3170      1.00000
      4      -1.4735      1.00000
      5      -0.2253      1.00000
      6       0.4750      1.00000
      7       1.3366      1.00000
      8       2.4219      1.00000
      9       3.7926     -0.00067
     10       4.1115     -0.00000
     11       6.2519     -0.00000
     12       6.7085     -0.00000
     13       7.7275     -0.00000
     14       8.4605     -0.00000
     15       8.9434      0.00000
     16       9.6870      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6481      1.00000
      2      -4.7022      1.00000
      3      -3.3170      1.00000
      4      -1.4735      1.00000
      5      -0.2253      1.00000
      6       0.4750      1.00000
      7       1.3366      1.00000
      8       2.4219      1.00000
      9       3.7926     -0.00067
     10       4.1115     -0.00000
     11       6.2519     -0.00000
     12       6.7085     -0.00000
     13       7.7275     -0.00000
     14       8.4591     -0.00000
     15       8.9348      0.00000
     16       9.4143      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6481      1.00000
      2      -4.7022      1.00000
      3      -3.3170      1.00000
      4      -1.4735      1.00000
      5      -0.2253      1.00000
      6       0.4750      1.00000
      7       1.3366      1.00000
      8       2.4219      1.00000
      9       3.7926     -0.00067
     10       4.1115     -0.00000
     11       6.2519     -0.00000
     12       6.7085     -0.00000
     13       7.7275     -0.00000
     14       8.4591     -0.00000
     15       8.9351      0.00000
     16       9.4025      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6481      1.00000
      2      -4.7022      1.00000
      3      -3.3170      1.00000
      4      -1.4735      1.00000
      5      -0.2253      1.00000
      6       0.4750      1.00000
      7       1.3366      1.00000
      8       2.4219      1.00000
      9       3.7926     -0.00067
     10       4.1115     -0.00000
     11       6.2519     -0.00000
     12       6.7085     -0.00000
     13       7.7277     -0.00000
     14       8.4591     -0.00000
     15       8.9354      0.00000
     16       9.4959      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6481      1.00000
      2      -4.7022      1.00000
      3      -3.3170      1.00000
      4      -1.4735      1.00000
      5      -0.2253      1.00000
      6       0.4750      1.00000
      7       1.3366      1.00000
      8       2.4219      1.00000
      9       3.7926     -0.00067
     10       4.1115     -0.00000
     11       6.2519     -0.00000
     12       6.7085     -0.00000
     13       7.7275     -0.00000
     14       8.4593     -0.00000
     15       8.9355      0.00000
     16       9.6735      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1697      1.00000
      2      -3.1407      1.00000
      3      -2.2235      1.00000
      4      -2.2114      1.00000
      5      -1.0754      1.00000
      6      -0.6801      1.00000
      7       0.8411      1.00000
      8       1.5999      1.00000
      9       3.5856     -0.02379
     10       3.7342     -0.00243
     11       5.8347     -0.00000
     12       6.2192     -0.00000
     13       7.3982     -0.00000
     14       8.1813     -0.00000
     15       9.0024      0.00000
     16       9.2918      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1697      1.00000
      2      -3.1407      1.00000
      3      -2.2235      1.00000
      4      -2.2114      1.00000
      5      -1.0754      1.00000
      6      -0.6801      1.00000
      7       0.8411      1.00000
      8       1.5999      1.00000
      9       3.5856     -0.02379
     10       3.7342     -0.00243
     11       5.8347     -0.00000
     12       6.2192     -0.00000
     13       7.3982     -0.00000
     14       8.1813     -0.00000
     15       9.0017      0.00000
     16       9.2908      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1697      1.00000
      2      -3.1407      1.00000
      3      -2.2235      1.00000
      4      -2.2114      1.00000
      5      -1.0754      1.00000
      6      -0.6801      1.00000
      7       0.8411      1.00000
      8       1.5999      1.00000
      9       3.5856     -0.02379
     10       3.7342     -0.00243
     11       5.8347     -0.00000
     12       6.2192     -0.00000
     13       7.3982     -0.00000
     14       8.1813     -0.00000
     15       9.0017      0.00000
     16       9.2894      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8880      1.00000
      2      -6.9479      1.00000
      3      -5.5658      1.00000
      4      -3.6851      1.00000
      5      -1.2159      1.00000
      6       1.4362      1.00000
      7       4.3273     -0.00000
      8       5.4870     -0.00000
      9       5.8761     -0.00000
     10       6.5020     -0.00000
     11       6.7990     -0.00000
     12       7.3094     -0.00000
     13       7.7822     -0.00000
     14       7.8900     -0.00000
     15       8.0288     -0.00000
     16       9.7237      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8880      1.00000
      2      -6.9479      1.00000
      3      -5.5658      1.00000
      4      -3.6851      1.00000
      5      -1.2159      1.00000
      6       1.4362      1.00000
      7       4.3273     -0.00000
      8       5.4870     -0.00000
      9       5.8761     -0.00000
     10       6.5020     -0.00000
     11       6.7990     -0.00000
     12       7.3094     -0.00000
     13       7.7822     -0.00000
     14       7.8900     -0.00000
     15       8.0288     -0.00000
     16       9.6796      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8880      1.00000
      2      -6.9479      1.00000
      3      -5.5658      1.00000
      4      -3.6851      1.00000
      5      -1.2159      1.00000
      6       1.4362      1.00000
      7       4.3273     -0.00000
      8       5.4870     -0.00000
      9       5.8761     -0.00000
     10       6.5020     -0.00000
     11       6.7990     -0.00000
     12       7.3094     -0.00000
     13       7.7822     -0.00000
     14       7.8900     -0.00000
     15       8.0288     -0.00000
     16       9.4747      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1457      1.00000
      2      -5.2017      1.00000
      3      -3.8146      1.00000
      4      -1.9484      1.00000
      5       0.4333      1.00000
      6       1.9453      1.00000
      7       2.7865      1.00170
      8       3.5260     -0.03496
      9       4.4464     -0.00000
     10       4.6337     -0.00000
     11       5.5034     -0.00000
     12       6.0791     -0.00000
     13       6.6419     -0.00000
     14       7.1714     -0.00000
     15       8.4653     -0.00000
     16       8.8377      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1457      1.00000
      2      -5.2017      1.00000
      3      -3.8146      1.00000
      4      -1.9484      1.00000
      5       0.4333      1.00000
      6       1.9453      1.00000
      7       2.7865      1.00170
      8       3.5260     -0.03496
      9       4.4464     -0.00000
     10       4.6337     -0.00000
     11       5.5034     -0.00000
     12       6.0791     -0.00000
     13       6.6419     -0.00000
     14       7.1714     -0.00000
     15       8.5411     -0.00000
     16       9.1072      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1457      1.00000
      2      -5.2017      1.00000
      3      -3.8146      1.00000
      4      -1.9484      1.00000
      5       0.4333      1.00000
      6       1.9453      1.00000
      7       2.7865      1.00170
      8       3.5260     -0.03496
      9       4.4464     -0.00000
     10       4.6337     -0.00000
     11       5.5034     -0.00000
     12       6.0791     -0.00000
     13       6.6419     -0.00000
     14       7.1714     -0.00000
     15       8.4932     -0.00000
     16       8.9128      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1457      1.00000
      2      -5.2017      1.00000
      3      -3.8146      1.00000
      4      -1.9484      1.00000
      5       0.4333      1.00000
      6       1.9453      1.00000
      7       2.7865      1.00170
      8       3.5260     -0.03496
      9       4.4464     -0.00000
     10       4.6337     -0.00000
     11       5.5034     -0.00000
     12       6.0791     -0.00000
     13       6.6419     -0.00000
     14       7.1714     -0.00000
     15       8.4652     -0.00000
     16       8.8323      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1457      1.00000
      2      -5.2017      1.00000
      3      -3.8146      1.00000
      4      -1.9484      1.00000
      5       0.4333      1.00000
      6       1.9453      1.00000
      7       2.7865      1.00170
      8       3.5260     -0.03496
      9       4.4464     -0.00000
     10       4.6337     -0.00000
     11       5.5034     -0.00000
     12       6.0791     -0.00000
     13       6.6419     -0.00000
     14       7.1714     -0.00000
     15       8.4706     -0.00000
     16       9.0020      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1457      1.00000
      2      -5.2017      1.00000
      3      -3.8146      1.00000
      4      -1.9484      1.00000
      5       0.4333      1.00000
      6       1.9453      1.00000
      7       2.7865      1.00170
      8       3.5260     -0.03496
      9       4.4464     -0.00000
     10       4.6337     -0.00000
     11       5.5034     -0.00000
     12       6.0791     -0.00000
     13       6.6419     -0.00000
     14       7.1714     -0.00000
     15       8.6873      0.00000
     16       9.0992      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8990      1.00000
      2      -2.9570      1.00000
      3      -1.5906      1.00000
      4      -1.1668      1.00000
      5      -0.3300      1.00000
      6       0.2004      1.00000
      7       1.3169      1.00000
      8       2.8111      1.00282
      9       3.1878      0.81359
     10       4.1134     -0.00000
     11       4.8279     -0.00000
     12       5.6176     -0.00000
     13       5.8915     -0.00000
     14       6.7876     -0.00000
     15       7.9218     -0.00000
     16       8.2950     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8990      1.00000
      2      -2.9570      1.00000
      3      -1.5906      1.00000
      4      -1.1668      1.00000
      5      -0.3300      1.00000
      6       0.2004      1.00000
      7       1.3169      1.00000
      8       2.8111      1.00282
      9       3.1878      0.81359
     10       4.1134     -0.00000
     11       4.8279     -0.00000
     12       5.6176     -0.00000
     13       5.8915     -0.00000
     14       6.7876     -0.00000
     15       7.9214     -0.00000
     16       8.3637     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8990      1.00000
      2      -2.9570      1.00000
      3      -1.5906      1.00000
      4      -1.1668      1.00000
      5      -0.3300      1.00000
      6       0.2004      1.00000
      7       1.3169      1.00000
      8       2.8111      1.00282
      9       3.1878      0.81359
     10       4.1134     -0.00000
     11       4.8279     -0.00000
     12       5.6176     -0.00000
     13       5.8915     -0.00000
     14       6.7876     -0.00000
     15       7.9210     -0.00000
     16       8.3141     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8990      1.00000
      2      -2.9570      1.00000
      3      -1.5906      1.00000
      4      -1.1668      1.00000
      5      -0.3300      1.00000
      6       0.2004      1.00000
      7       1.3169      1.00000
      8       2.8111      1.00282
      9       3.1878      0.81359
     10       4.1134     -0.00000
     11       4.8279     -0.00000
     12       5.6176     -0.00000
     13       5.8915     -0.00000
     14       6.7876     -0.00000
     15       7.9220     -0.00000
     16       8.4113     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8990      1.00000
      2      -2.9570      1.00000
      3      -1.5906      1.00000
      4      -1.1668      1.00000
      5      -0.3300      1.00000
      6       0.2004      1.00000
      7       1.3169      1.00000
      8       2.8111      1.00282
      9       3.1878      0.81359
     10       4.1134     -0.00000
     11       4.8279     -0.00000
     12       5.6176     -0.00000
     13       5.8915     -0.00000
     14       6.7876     -0.00000
     15       7.9217     -0.00000
     16       8.3527     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8990      1.00000
      2      -2.9570      1.00000
      3      -1.5906      1.00000
      4      -1.1668      1.00000
      5      -0.3300      1.00000
      6       0.2004      1.00000
      7       1.3169      1.00000
      8       2.8111      1.00282
      9       3.1878      0.81359
     10       4.1134     -0.00000
     11       4.8279     -0.00000
     12       5.6176     -0.00000
     13       5.8915     -0.00000
     14       6.7876     -0.00000
     15       7.9288     -0.00000
     16       8.3819     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1470      1.00000
      2      -3.2050      1.00000
      3      -1.8268      1.00000
      4      -0.0421      1.00000
      5       1.2452      1.00000
      6       1.2570      1.00000
      7       1.7592      1.00000
      8       2.1842      1.00000
      9       2.9232      1.01729
     10       3.4447     -0.00830
     11       4.2076     -0.00000
     12       5.3053     -0.00000
     13       5.3714     -0.00000
     14       6.0355     -0.00000
     15       7.8743     -0.00000
     16       7.9529     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1470      1.00000
      2      -3.2050      1.00000
      3      -1.8268      1.00000
      4      -0.0421      1.00000
      5       1.2452      1.00000
      6       1.2570      1.00000
      7       1.7592      1.00000
      8       2.1842      1.00000
      9       2.9232      1.01729
     10       3.4447     -0.00830
     11       4.2076     -0.00000
     12       5.3053     -0.00000
     13       5.3714     -0.00000
     14       6.0355     -0.00000
     15       7.8558     -0.00000
     16       7.9182     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1470      1.00000
      2      -3.2050      1.00000
      3      -1.8268      1.00000
      4      -0.0421      1.00000
      5       1.2452      1.00000
      6       1.2570      1.00000
      7       1.7592      1.00000
      8       2.1842      1.00000
      9       2.9232      1.01729
     10       3.4447     -0.00830
     11       4.2076     -0.00000
     12       5.3053     -0.00000
     13       5.3714     -0.00000
     14       6.0355     -0.00000
     15       7.8728     -0.00000
     16       7.9204     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6693      1.00000
      2      -1.6379      1.00000
      3      -0.7506      1.00000
      4      -0.7218      1.00000
      5       0.3745      1.00000
      6       0.7458      1.00000
      7       1.0455      1.00000
      8       1.7853      1.00000
      9       2.3352      1.00000
     10       2.6000      1.00001
     11       3.9184     -0.00002
     12       5.2052     -0.00000
     13       5.4263     -0.00000
     14       5.6167     -0.00000
     15       7.3067     -0.00000
     16       7.6634     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6693      1.00000
      2      -1.6379      1.00000
      3      -0.7506      1.00000
      4      -0.7218      1.00000
      5       0.3745      1.00000
      6       0.7458      1.00000
      7       1.0455      1.00000
      8       1.7853      1.00000
      9       2.3352      1.00000
     10       2.6000      1.00001
     11       3.9184     -0.00002
     12       5.2052     -0.00000
     13       5.4263     -0.00000
     14       5.6167     -0.00000
     15       7.3065     -0.00000
     16       7.6336     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6693      1.00000
      2      -1.6379      1.00000
      3      -0.7506      1.00000
      4      -0.7218      1.00000
      5       0.3745      1.00000
      6       0.7458      1.00000
      7       1.0455      1.00000
      8       1.7853      1.00000
      9       2.3352      1.00000
     10       2.6000      1.00001
     11       3.9184     -0.00002
     12       5.2052     -0.00000
     13       5.4263     -0.00000
     14       5.6167     -0.00000
     15       7.3057     -0.00000
     16       7.6429     -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
116.322 -62.128   0.000  -0.067  -0.000  -0.000  -0.025   0.000
-62.128  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
 -0.067   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      0.0012: real time      0.0012
    FORHF :  cpu time    198.9390: real time    199.6311
    FORNL :  cpu time      0.2586: real time      0.2603
    FORCOR:  cpu time      1.2565: real time      1.2594
    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
 -----------------------------------------------------------------------------------------------
   -.169E-05 0.143E-05 0.183E+03   0.505E-13 0.258E-13 -.182E+03   0.244E-05 -.162E-05 -.124E+01
   0.393E-05 -.728E-06 0.914E+02   -.391E-14 0.432E-14 -.915E+02   -.591E-05 0.335E-06 0.355E+00
   -.248E-05 -.124E-05 0.216E+00   -.143E-12 -.837E-13 -.132E+00   0.413E-05 0.111E-05 -.185E+00
   0.642E-05 0.431E-05 -.930E+02   0.141E-12 0.827E-13 0.929E+02   -.838E-05 -.420E-05 0.651E-01
   -.348E-05 0.277E-05 -.182E+03   -.411E-13 -.257E-13 0.181E+03   0.482E-05 -.319E-05 0.972E+00
 -----------------------------------------------------------------------------------------------
   0.247E-05 0.669E-05 0.191E-01   0.439E-14 0.346E-14 -.568E-13   -.289E-05 -.757E-05 -.325E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001     -0.000000     -0.086248
      0.00000      0.00000      2.33311        -0.000002     -0.000000      0.187561
      1.42873      0.82488      4.66621         0.000001     -0.000000     -0.092495
      2.85746      1.64976      6.96569        -0.000001      0.000001      0.001431
      0.00000      0.00000      9.34838         0.000001     -0.000000     -0.010251
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001     -0.014069


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88668010 eV

  energy  without entropy=      -13.88609180  energy(sigma->0) =      -13.88648400
 
 d Force =-0.5796931E-05[-0.471E-05,-0.688E-05]  d Energy =-0.6420238E-05 0.623E-06
 d Force = 0.6239749E-01[ 0.624E-01, 0.624E-01]  d Ewald  = 0.6239749E-01-0.912E-10


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


    POTLOK:  cpu time      1.2557: real time      1.2587


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.517E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.0962
 eigenvalue spectrum of G is  2.0962


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


    WAVPRE:  cpu time      0.0041: real time      0.0655
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0506: real time      0.0507
    POTLOK:  cpu time      1.2549: real time      1.2577
    EDDIAG:  cpu time    259.2441: real time    260.1735
    CHARGE:  cpu time      0.1421: real time      0.1428
 writing wavefunctions
     LOOP+:  cpu time   3071.5170: real time   3083.2324


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


    POTLOK:  cpu time      0.4570: real time      0.4583
    SETDIJ:  cpu time      0.7967: real time      0.7982
    TRIAL :  cpu time    258.9567: real time    259.8910
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1424: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time    260.3599: real time    261.3335

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5141834E-03  (-0.2201584E-02)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0011380 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.70375407
  -Hartree energ DENC   =      -705.35617867
  -exchange      EXHF   =        33.32233852
  -V(xc)+E(xc)   XCENC  =       -83.53607329
  PAW double counting   =    101714.39293489  -101613.43939422
  entropy T*S    EENTRO =        -0.00055566
  eigenvalues    EBANDS =       -34.55435041
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88615691 eV

  energy without entropy =      -13.88560125  energy(sigma->0) =      -13.88597169
  exchange ACFDT corr.  =        -0.00316930  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4574: real time      0.4588
    SETDIJ:  cpu time      0.7955: real time      0.7969
    TRIAL :  cpu time    259.7689: real time    260.7182
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1426: real time      0.1433
    --------------------------------------------
      LOOP:  cpu time    261.1671: real time    262.1199

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2666098E-03  (-0.2016447E-02)
 number of electron      15.0000000 magnetization      -0.0000007
 augmentation part       -0.0011379 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.70375407
  -Hartree energ DENC   =      -705.34015846
  -exchange      EXHF   =        33.32221295
  -V(xc)+E(xc)   XCENC  =       -83.53613591
  PAW double counting   =    101715.14594959  -101614.19243959
  entropy T*S    EENTRO =        -0.00057457
  eigenvalues    EBANDS =       -34.56990152
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88589030 eV

  energy without entropy =      -13.88531573  energy(sigma->0) =      -13.88569878
  exchange ACFDT corr.  =        -0.00316087  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4565: real time      0.4579
    SETDIJ:  cpu time      0.7951: real time      0.7966
    TRIAL :  cpu time    260.0773: real time    261.0141
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1420: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time    261.4737: real time    262.4140

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6915529E-03  (-0.1872856E-04)
 number of electron      15.0000000 magnetization      -0.0000007
 augmentation part       -0.0011386 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.70375407
  -Hartree energ DENC   =      -705.29043026
  -exchange      EXHF   =        33.32186400
  -V(xc)+E(xc)   XCENC  =       -83.53624791
  PAW double counting   =    101714.04751643  -101613.09398676
  entropy T*S    EENTRO =        -0.00056991
  eigenvalues    EBANDS =       -34.61986109
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88658185 eV

  energy without entropy =      -13.88601194  energy(sigma->0) =      -13.88639188
  exchange ACFDT corr.  =        -0.00317091  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4571: real time      0.4584
    SETDIJ:  cpu time      0.7952: real time      0.7967
    TRIAL :  cpu time    259.3632: real time    260.3026
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1421: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time    260.7603: real time    261.7031

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1675184E-04  (-0.2919559E-03)
 number of electron      15.0000000 magnetization      -0.0000007
 augmentation part       -0.0011398 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.70375407
  -Hartree energ DENC   =      -705.29460140
  -exchange      EXHF   =        33.32181368
  -V(xc)+E(xc)   XCENC  =       -83.53627015
  PAW double counting   =    101713.76744269  -101612.81392344
  entropy T*S    EENTRO =        -0.00055771
  eigenvalues    EBANDS =       -34.61562839
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88659861 eV

  energy without entropy =      -13.88604090  energy(sigma->0) =      -13.88641270
  exchange ACFDT corr.  =        -0.00316908  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4611: real time      0.4625
    SETDIJ:  cpu time      0.7942: real time      0.7960
    TRIAL :  cpu time    259.6089: real time    260.5482
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1417: real time      0.1423
    --------------------------------------------
      LOOP:  cpu time    261.0086: real time    261.9516

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4217890E-04  (-0.2841485E-03)
 number of electron      15.0000000 magnetization      -0.0000007
 augmentation part       -0.0011408 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.70375407
  -Hartree energ DENC   =      -705.31454252
  -exchange      EXHF   =        33.32191278
  -V(xc)+E(xc)   XCENC  =       -83.53624530
  PAW double counting   =    101713.90917076  -101612.95565269
  entropy T*S    EENTRO =        -0.00056344
  eigenvalues    EBANDS =       -34.59578007
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88655643 eV

  energy without entropy =      -13.88599299  energy(sigma->0) =      -13.88636861
  exchange ACFDT corr.  =        -0.00316300  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4564: real time      0.4577
    SETDIJ:  cpu time      0.7941: real time      0.7957
    TRIAL :  cpu time    259.9877: real time    260.9427
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1419: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time    261.3828: real time    262.3413

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9643404E-04  (-0.3651936E-05)
 number of electron      15.0000000 magnetization      -0.0000007
 augmentation part       -0.0011414 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.70375407
  -Hartree energ DENC   =      -705.30757312
  -exchange      EXHF   =        33.32192064
  -V(xc)+E(xc)   XCENC  =       -83.53624150
  PAW double counting   =    101713.54591996  -101612.59241220
  entropy T*S    EENTRO =        -0.00056342
  eigenvalues    EBANDS =       -34.60284152
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88665286 eV

  energy without entropy =      -13.88608944  energy(sigma->0) =      -13.88646505
  exchange ACFDT corr.  =        -0.00316526  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4561: real time      0.4574
    SETDIJ:  cpu time      0.7943: real time      0.7959
    TRIAL :  cpu time    259.4939: real time    260.4392
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1427: real time      0.1434
    --------------------------------------------
      LOOP:  cpu time    260.8897: real time    261.8386

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3265663E-05  (-0.4040041E-04)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0011417 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.70375407
  -Hartree energ DENC   =      -705.30734159
  -exchange      EXHF   =        33.32196606
  -V(xc)+E(xc)   XCENC  =       -83.53622690
  PAW double counting   =    101713.75056758  -101612.79706335
  entropy T*S    EENTRO =        -0.00055957
  eigenvalues    EBANDS =       -34.60313281
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88665613 eV

  energy without entropy =      -13.88609656  energy(sigma->0) =      -13.88646960
  exchange ACFDT corr.  =        -0.00316468  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4576: real time      0.4589
    SETDIJ:  cpu time      0.7961: real time      0.7976
    TRIAL :  cpu time    259.2349: real time    260.2289
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1422: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time    260.6335: real time    261.6310

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5999268E-05  (-0.3996513E-04)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0011416 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.70375407
  -Hartree energ DENC   =      -705.31427635
  -exchange      EXHF   =        33.32202262
  -V(xc)+E(xc)   XCENC  =       -83.53620925
  PAW double counting   =    101714.34360077  -101613.39009337
  entropy T*S    EENTRO =        -0.00056096
  eigenvalues    EBANDS =       -34.59627330
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88665013 eV

  energy without entropy =      -13.88608917  energy(sigma->0) =      -13.88646314
  exchange ACFDT corr.  =        -0.00316250  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4572: real time      0.4586
    SETDIJ:  cpu time      0.7988: real time      0.8004
    TRIAL :  cpu time    259.2272: real time    260.2142
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1419: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time    260.6278: real time    261.6183

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1353415E-04  (-0.6174870E-06)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0011414 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.70375407
  -Hartree energ DENC   =      -705.31461718
  -exchange      EXHF   =        33.32202275
  -V(xc)+E(xc)   XCENC  =       -83.53620754
  PAW double counting   =    101714.84384876  -101613.89033664
  entropy T*S    EENTRO =        -0.00056053
  eigenvalues    EBANDS =       -34.59595117
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88666366 eV

  energy without entropy =      -13.88610313  energy(sigma->0) =      -13.88647682
  exchange ACFDT corr.  =        -0.00316311  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4570: real time      0.4584
    SETDIJ:  cpu time      0.7952: real time      0.7968
    TRIAL :  cpu time    259.8891: real time    260.8966
    CORREC:  cpu time      0.0024: real time      0.0024
    EDDIAG:  cpu time    259.5788: real time    260.5753
    CHARGE:  cpu time      0.1424: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time    520.8653: real time    522.8729

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5539675E-06  (-0.5618748E-05)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0011410 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.70375407
  -Hartree energ DENC   =      -705.31482518
  -exchange      EXHF   =        33.32200829
  -V(xc)+E(xc)   XCENC  =       -83.53620933
  PAW double counting   =    101715.51992806  -101614.56641152
  entropy T*S    EENTRO =        -0.00055954
  eigenvalues    EBANDS =       -34.59574079
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88666422 eV

  energy without entropy =      -13.88610468  energy(sigma->0) =      -13.88647770
  exchange ACFDT corr.  =        -0.00316287  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0397


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7989       2 -69.7077       3 -69.7632       4 -69.6993       5 -69.8192
 
 
 
 E-fermi :   3.2687     XC(G=0):  -5.1131     alpha+bet : -8.9779

 Fermi energy:         3.2687315090

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8640      1.00000
      2      -9.9306      1.00000
      3      -8.5626      1.00000
      4      -6.6963      1.00000
      5      -4.2547      1.00000
      6      -1.5048      1.00000
      7       1.7470      1.00000
      8       4.6665     -0.00000
      9       5.3556     -0.00000
     10       7.9081     -0.00000
     11       8.0015     -0.00000
     12      11.8867      0.00000
     13      12.2015      0.00000
     14      16.0802      0.00000
     15      16.1517      0.00000
     16      16.2439      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6163      1.00000
      2      -9.6823      1.00000
      3      -8.3130      1.00000
      4      -6.4449      1.00000
      5      -3.9980      1.00000
      6      -1.2539      1.00000
      7       2.0014      1.00000
      8       4.8845     -0.00000
      9       5.5633     -0.00000
     10       8.1076     -0.00000
     11       8.1972     -0.00000
     12      12.0256      0.00000
     13      12.3030      0.00000
     14      12.8431      0.00000
     15      13.6114      0.00000
     16      14.2004      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6163      1.00000
      2      -9.6823      1.00000
      3      -8.3130      1.00000
      4      -6.4449      1.00000
      5      -3.9980      1.00000
      6      -1.2539      1.00000
      7       2.0014      1.00000
      8       4.8845     -0.00000
      9       5.5633     -0.00000
     10       8.1076     -0.00000
     11       8.1972     -0.00000
     12      12.0255      0.00000
     13      12.3030      0.00000
     14      12.8431      0.00000
     15      13.6116      0.00000
     16      14.2395      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6163      1.00000
      2      -9.6823      1.00000
      3      -8.3130      1.00000
      4      -6.4449      1.00000
      5      -3.9980      1.00000
      6      -1.2539      1.00000
      7       2.0014      1.00000
      8       4.8845     -0.00000
      9       5.5633     -0.00000
     10       8.1076     -0.00000
     11       8.1972     -0.00000
     12      12.0255      0.00000
     13      12.3030      0.00000
     14      12.8431      0.00000
     15      13.6116      0.00000
     16      14.4540      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8730      1.00000
      2      -8.9372      1.00000
      3      -7.5639      1.00000
      4      -5.6911      1.00000
      5      -3.2308      1.00000
      6      -0.5047      1.00000
      7       2.7376      1.00056
      8       5.5095     -0.00000
      9       6.1773     -0.00000
     10       8.3963     -0.00000
     11       8.7436      0.00000
     12       9.2867      0.00000
     13       9.7413      0.00000
     14      10.8175      0.00000
     15      12.2910      0.00000
     16      12.6337      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8730      1.00000
      2      -8.9372      1.00000
      3      -7.5639      1.00000
      4      -5.6911      1.00000
      5      -3.2308      1.00000
      6      -0.5047      1.00000
      7       2.7376      1.00056
      8       5.5095     -0.00000
      9       6.1773     -0.00000
     10       8.3963     -0.00000
     11       8.7436      0.00000
     12       9.2867      0.00000
     13       9.7413      0.00000
     14      10.8175      0.00000
     15      12.4326      0.00000
     16      12.6526      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8730      1.00000
      2      -8.9372      1.00000
      3      -7.5639      1.00000
      4      -5.6911      1.00000
      5      -3.2308      1.00000
      6      -0.5047      1.00000
      7       2.7376      1.00056
      8       5.5095     -0.00000
      9       6.1773     -0.00000
     10       8.3963     -0.00000
     11       8.7436      0.00000
     12       9.2867      0.00000
     13       9.7413      0.00000
     14      10.8175      0.00000
     15      12.2897      0.00000
     16      12.6300      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6331      1.00000
      2      -7.6939      1.00000
      3      -6.3142      1.00000
      4      -4.4363      1.00000
      5      -1.9645      1.00000
      6       0.7182      1.00000
      7       3.7497     -0.00176
      8       5.0369     -0.00000
      9       5.9751     -0.00000
     10       6.7145     -0.00000
     11       7.1845     -0.00000
     12       7.3345     -0.00000
     13       8.8182      0.00000
     14       9.7178      0.00000
     15       9.9621      0.00000
     16      11.2654      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6331      1.00000
      2      -7.6939      1.00000
      3      -6.3142      1.00000
      4      -4.4363      1.00000
      5      -1.9645      1.00000
      6       0.7182      1.00000
      7       3.7497     -0.00176
      8       5.0369     -0.00000
      9       5.9751     -0.00000
     10       6.7145     -0.00000
     11       7.1845     -0.00000
     12       7.3345     -0.00000
     13       8.8182      0.00000
     14       9.7177      0.00000
     15       9.9620      0.00000
     16      10.8693      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6331      1.00000
      2      -7.6939      1.00000
      3      -6.3142      1.00000
      4      -4.4363      1.00000
      5      -1.9645      1.00000
      6       0.7182      1.00000
      7       3.7497     -0.00176
      8       5.0369     -0.00000
      9       5.9751     -0.00000
     10       6.7145     -0.00000
     11       7.1845     -0.00000
     12       7.3345     -0.00000
     13       8.8182      0.00000
     14       9.7177      0.00000
     15       9.9620      0.00000
     16      10.8693      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8939      1.00000
      2      -5.9493      1.00000
      3      -4.5629      1.00000
      4      -2.6903      1.00000
      5      -0.2813      1.00000
      6       1.2190      1.00000
      7       2.1089      1.00000
      8       2.8698      1.00815
      9       3.7856     -0.00080
     10       5.4798     -0.00000
     11       5.7067     -0.00000
     12       7.7217     -0.00000
     13       8.1954     -0.00000
     14       8.6814     -0.00000
     15       9.9697      0.00000
     16      11.0317      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8939      1.00000
      2      -5.9493      1.00000
      3      -4.5629      1.00000
      4      -2.6903      1.00000
      5      -0.2813      1.00000
      6       1.2190      1.00000
      7       2.1089      1.00000
      8       2.8698      1.00815
      9       3.7856     -0.00080
     10       5.4798     -0.00000
     11       5.7067     -0.00000
     12       7.7217     -0.00000
     13       8.1954     -0.00000
     14       8.6814     -0.00000
     15       9.9693      0.00000
     16      10.9623      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8939      1.00000
      2      -5.9493      1.00000
      3      -4.5629      1.00000
      4      -2.6903      1.00000
      5      -0.2813      1.00000
      6       1.2190      1.00000
      7       2.1089      1.00000
      8       2.8698      1.00815
      9       3.7856     -0.00080
     10       5.4798     -0.00000
     11       5.7067     -0.00000
     12       7.7217     -0.00000
     13       8.1954     -0.00000
     14       8.6814     -0.00000
     15       9.9682      0.00000
     16      10.9160      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6514      1.00000
      2      -3.7037      1.00000
      3      -2.3308      1.00000
      4      -1.9181      1.00000
      5      -1.0618      1.00000
      6      -0.5165      1.00000
      7       0.5920      1.00000
      8       2.1861      1.00000
      9       2.5961      1.00001
     10       4.6605     -0.00000
     11       4.8755     -0.00000
     12       7.1640     -0.00000
     13       7.6309     -0.00000
     14       9.7785      0.00000
     15       9.9915      0.00000
     16      10.5014      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6514      1.00000
      2      -3.7037      1.00000
      3      -2.3308      1.00000
      4      -1.9181      1.00000
      5      -1.0618      1.00000
      6      -0.5165      1.00000
      7       0.5920      1.00000
      8       2.1861      1.00000
      9       2.5961      1.00001
     10       4.6605     -0.00000
     11       4.8755     -0.00000
     12       7.1640     -0.00000
     13       7.6309     -0.00000
     14       9.7782      0.00000
     15       9.9931      0.00000
     16      10.5065      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6514      1.00000
      2      -3.7037      1.00000
      3      -2.3308      1.00000
      4      -1.9181      1.00000
      5      -1.0618      1.00000
      6      -0.5165      1.00000
      7       0.5920      1.00000
      8       2.1861      1.00000
      9       2.5961      1.00001
     10       4.6605     -0.00000
     11       4.8755     -0.00000
     12       7.1640     -0.00000
     13       7.6309     -0.00000
     14       9.7782      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     -10.1208      1.00000
      2      -9.1856      1.00000
      3      -7.8137      1.00000
      4      -5.9423      1.00000
      5      -3.4860      1.00000
      6      -0.7536      1.00000
      7       2.4975      1.00000
      8       5.3098     -0.00000
      9       5.9753     -0.00000
     10       8.4877     -0.00000
     11       8.5517     -0.00000
     12      11.0044      0.00000
     13      11.0404      0.00000
     14      11.5443      0.00000
     15      11.6957      0.00000
     16      12.6116      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1208      1.00000
      2      -9.1856      1.00000
      3      -7.8137      1.00000
      4      -5.9423      1.00000
      5      -3.4860      1.00000
      6      -0.7536      1.00000
      7       2.4975      1.00000
      8       5.3098     -0.00000
      9       5.9753     -0.00000
     10       8.4877     -0.00000
     11       8.5517     -0.00000
     12      11.0043      0.00000
     13      11.0406      0.00000
     14      11.5450      0.00000
     15      11.6977      0.00000
     16      12.5766      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1208      1.00000
      2      -9.1856      1.00000
      3      -7.8137      1.00000
      4      -5.9423      1.00000
      5      -3.4860      1.00000
      6      -0.7536      1.00000
      7       2.4975      1.00000
      8       5.3098     -0.00000
      9       5.9753     -0.00000
     10       8.4877     -0.00000
     11       8.5517     -0.00000
     12      11.0043      0.00000
     13      11.0406      0.00000
     14      11.5454      0.00000
     15      11.7030      0.00000
     16      12.5945      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1292      1.00000
      2      -8.1915      1.00000
      3      -6.8143      1.00000
      4      -4.9380      1.00000
      5      -2.4687      1.00000
      6       0.2365      1.00000
      7       3.4255      0.01436
      8       6.0024     -0.00000
      9       6.7255     -0.00000
     10       7.3066     -0.00000
     11       7.9250     -0.00000
     12       8.9735      0.00000
     13       9.1732      0.00000
     14       9.5883      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      -9.1292      1.00000
      2      -8.1915      1.00000
      3      -6.8143      1.00000
      4      -4.9380      1.00000
      5      -2.4687      1.00000
      6       0.2365      1.00000
      7       3.4255      0.01436
      8       6.0024     -0.00000
      9       6.7255     -0.00000
     10       7.3066     -0.00000
     11       7.9250     -0.00000
     12       8.9735      0.00000
     13       9.1732      0.00000
     14       9.5885      0.00000
     15       9.8197      0.00000
     16      10.2676      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1292      1.00000
      2      -8.1915      1.00000
      3      -6.8143      1.00000
      4      -4.9380      1.00000
      5      -2.4687      1.00000
      6       0.2365      1.00000
      7       3.4255      0.01436
      8       6.0024     -0.00000
      9       6.7255     -0.00000
     10       7.3066     -0.00000
     11       7.9250     -0.00000
     12       8.9735      0.00000
     13       9.1732      0.00000
     14       9.5884      0.00000
     15       9.8198      0.00000
     16      10.2690      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1292      1.00000
      2      -8.1915      1.00000
      3      -6.8143      1.00000
      4      -4.9380      1.00000
      5      -2.4687      1.00000
      6       0.2365      1.00000
      7       3.4255      0.01436
      8       6.0024     -0.00000
      9       6.7255     -0.00000
     10       7.3066     -0.00000
     11       7.9250     -0.00000
     12       8.9735      0.00000
     13       9.1732      0.00000
     14       9.5884      0.00000
     15       9.8197      0.00000
     16      10.2672      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1292      1.00000
      2      -8.1915      1.00000
      3      -6.8143      1.00000
      4      -4.9380      1.00000
      5      -2.4687      1.00000
      6       0.2365      1.00000
      7       3.4255      0.01436
      8       6.0024     -0.00000
      9       6.7255     -0.00000
     10       7.3066     -0.00000
     11       7.9250     -0.00000
     12       8.9735      0.00000
     13       9.1732      0.00000
     14       9.5884      0.00000
     15       9.8197      0.00000
     16      10.2707      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1292      1.00000
      2      -8.1915      1.00000
      3      -6.8143      1.00000
      4      -4.9380      1.00000
      5      -2.4687      1.00000
      6       0.2365      1.00000
      7       3.4255      0.01436
      8       6.0024     -0.00000
      9       6.7255     -0.00000
     10       7.3066     -0.00000
     11       7.9250     -0.00000
     12       8.9735      0.00000
     13       9.1732      0.00000
     14       9.5883      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      -7.6397      1.00000
      2      -6.6977      1.00000
      3      -5.3135      1.00000
      4      -3.4359      1.00000
      5      -0.9729      1.00000
      6       1.6263      1.00000
      7       3.2066      0.74978
      8       4.2305     -0.00000
      9       5.1267     -0.00000
     10       5.6179     -0.00000
     11       7.1749     -0.00000
     12       7.5050     -0.00000
     13       8.0402     -0.00000
     14       8.5119     -0.00000
     15       9.0374      0.00000
     16       9.6390      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6397      1.00000
      2      -6.6977      1.00000
      3      -5.3135      1.00000
      4      -3.4359      1.00000
      5      -0.9729      1.00000
      6       1.6263      1.00000
      7       3.2066      0.74978
      8       4.2305     -0.00000
      9       5.1267     -0.00000
     10       5.6179     -0.00000
     11       7.1749     -0.00000
     12       7.5050     -0.00000
     13       8.0402     -0.00000
     14       8.5118     -0.00000
     15       9.0374      0.00000
     16       9.6387      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6397      1.00000
      2      -6.6977      1.00000
      3      -5.3135      1.00000
      4      -3.4359      1.00000
      5      -0.9729      1.00000
      6       1.6263      1.00000
      7       3.2066      0.74978
      8       4.2305     -0.00000
      9       5.1267     -0.00000
     10       5.6179     -0.00000
     11       7.1749     -0.00000
     12       7.5050     -0.00000
     13       8.0402     -0.00000
     14       8.5118     -0.00000
     15       9.0374      0.00000
     16       9.6388      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6397      1.00000
      2      -6.6977      1.00000
      3      -5.3135      1.00000
      4      -3.4359      1.00000
      5      -0.9729      1.00000
      6       1.6263      1.00000
      7       3.2066      0.74978
      8       4.2305     -0.00000
      9       5.1267     -0.00000
     10       5.6179     -0.00000
     11       7.1749     -0.00000
     12       7.5050     -0.00000
     13       8.0402     -0.00000
     14       8.5119     -0.00000
     15       9.0374      0.00000
     16       9.6388      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6397      1.00000
      2      -6.6977      1.00000
      3      -5.3135      1.00000
      4      -3.4359      1.00000
      5      -0.9729      1.00000
      6       1.6263      1.00000
      7       3.2066      0.74978
      8       4.2305     -0.00000
      9       5.1267     -0.00000
     10       5.6179     -0.00000
     11       7.1749     -0.00000
     12       7.5050     -0.00000
     13       8.0402     -0.00000
     14       8.5118     -0.00000
     15       9.0374      0.00000
     16       9.6403      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6397      1.00000
      2      -6.6977      1.00000
      3      -5.3135      1.00000
      4      -3.4359      1.00000
      5      -0.9729      1.00000
      6       1.6263      1.00000
      7       3.2066      0.74978
      8       4.2305     -0.00000
      9       5.1267     -0.00000
     10       5.6179     -0.00000
     11       7.1749     -0.00000
     12       7.5050     -0.00000
     13       8.0402     -0.00000
     14       8.5118     -0.00000
     15       9.0373      0.00000
     16       9.6431      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6481      1.00000
      2      -4.7012      1.00000
      3      -3.3149      1.00000
      4      -1.4741      1.00000
      5      -0.2253      1.00000
      6       0.4757      1.00000
      7       1.3371      1.00000
      8       2.4235      1.00000
      9       3.7926     -0.00067
     10       4.1108     -0.00000
     11       6.2515     -0.00000
     12       6.7085     -0.00000
     13       7.7275     -0.00000
     14       8.4645     -0.00000
     15       8.9399      0.00000
     16       9.6673      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6481      1.00000
      2      -4.7012      1.00000
      3      -3.3149      1.00000
      4      -1.4741      1.00000
      5      -0.2253      1.00000
      6       0.4757      1.00000
      7       1.3371      1.00000
      8       2.4235      1.00000
      9       3.7926     -0.00067
     10       4.1108     -0.00000
     11       6.2515     -0.00000
     12       6.7085     -0.00000
     13       7.7275     -0.00000
     14       8.4596     -0.00000
     15       9.0538      0.00000
     16       9.7119      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6481      1.00000
      2      -4.7012      1.00000
      3      -3.3149      1.00000
      4      -1.4741      1.00000
      5      -0.2253      1.00000
      6       0.4757      1.00000
      7       1.3371      1.00000
      8       2.4235      1.00000
      9       3.7926     -0.00067
     10       4.1108     -0.00000
     11       6.2515     -0.00000
     12       6.7085     -0.00000
     13       7.7276     -0.00000
     14       8.4594     -0.00000
     15       8.9348      0.00000
     16       9.4102      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6481      1.00000
      2      -4.7012      1.00000
      3      -3.3149      1.00000
      4      -1.4741      1.00000
      5      -0.2253      1.00000
      6       0.4757      1.00000
      7       1.3371      1.00000
      8       2.4235      1.00000
      9       3.7926     -0.00067
     10       4.1108     -0.00000
     11       6.2515     -0.00000
     12       6.7085     -0.00000
     13       7.7275     -0.00000
     14       8.4603     -0.00000
     15       8.9348      0.00000
     16       9.5680      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6481      1.00000
      2      -4.7012      1.00000
      3      -3.3149      1.00000
      4      -1.4741      1.00000
      5      -0.2253      1.00000
      6       0.4757      1.00000
      7       1.3371      1.00000
      8       2.4235      1.00000
      9       3.7926     -0.00067
     10       4.1108     -0.00000
     11       6.2515     -0.00000
     12       6.7085     -0.00000
     13       7.7275     -0.00000
     14       8.4598     -0.00000
     15       8.9381      0.00000
     16       9.4708      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6481      1.00000
      2      -4.7012      1.00000
      3      -3.3149      1.00000
      4      -1.4741      1.00000
      5      -0.2253      1.00000
      6       0.4757      1.00000
      7       1.3371      1.00000
      8       2.4235      1.00000
      9       3.7926     -0.00067
     10       4.1108     -0.00000
     11       6.2515     -0.00000
     12       6.7085     -0.00000
     13       7.7275     -0.00000
     14       8.4595     -0.00000
     15       8.9348      0.00000
     16       9.4016      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1700      1.00000
      2      -3.1403      1.00000
      3      -2.2223      1.00000
      4      -2.2108      1.00000
      5      -1.0728      1.00000
      6      -0.6785      1.00000
      7       0.8407      1.00000
      8       1.5991      1.00000
      9       3.5854     -0.02386
     10       3.7339     -0.00243
     11       5.8344     -0.00000
     12       6.2192     -0.00000
     13       7.3983     -0.00000
     14       8.1816     -0.00000
     15       9.0016      0.00000
     16       9.3035      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1700      1.00000
      2      -3.1403      1.00000
      3      -2.2223      1.00000
      4      -2.2108      1.00000
      5      -1.0728      1.00000
      6      -0.6785      1.00000
      7       0.8407      1.00000
      8       1.5991      1.00000
      9       3.5854     -0.02386
     10       3.7339     -0.00243
     11       5.8344     -0.00000
     12       6.2192     -0.00000
     13       7.3983     -0.00000
     14       8.1817     -0.00000
     15       9.0014      0.00000
     16       9.2907      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1700      1.00000
      2      -3.1403      1.00000
      3      -2.2223      1.00000
      4      -2.2108      1.00000
      5      -1.0728      1.00000
      6      -0.6785      1.00000
      7       0.8407      1.00000
      8       1.5991      1.00000
      9       3.5854     -0.02386
     10       3.7339     -0.00243
     11       5.8344     -0.00000
     12       6.2192     -0.00000
     13       7.3983     -0.00000
     14       8.1817     -0.00000
     15       9.0014      0.00000
     16       9.2940      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8880      1.00000
      2      -6.9470      1.00000
      3      -5.5638      1.00000
      4      -3.6858      1.00000
      5      -1.2162      1.00000
      6       1.4360      1.00000
      7       4.3273     -0.00000
      8       5.4868     -0.00000
      9       5.8765     -0.00000
     10       6.5027     -0.00000
     11       6.7996     -0.00000
     12       7.3102     -0.00000
     13       7.7836     -0.00000
     14       7.8893     -0.00000
     15       8.0299     -0.00000
     16       9.4473      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8880      1.00000
      2      -6.9470      1.00000
      3      -5.5638      1.00000
      4      -3.6858      1.00000
      5      -1.2162      1.00000
      6       1.4360      1.00000
      7       4.3273     -0.00000
      8       5.4868     -0.00000
      9       5.8765     -0.00000
     10       6.5027     -0.00000
     11       6.7996     -0.00000
     12       7.3102     -0.00000
     13       7.7836     -0.00000
     14       7.8893     -0.00000
     15       8.0299     -0.00000
     16       9.5321      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8880      1.00000
      2      -6.9470      1.00000
      3      -5.5638      1.00000
      4      -3.6858      1.00000
      5      -1.2162      1.00000
      6       1.4360      1.00000
      7       4.3273     -0.00000
      8       5.4868     -0.00000
      9       5.8765     -0.00000
     10       6.5027     -0.00000
     11       6.7996     -0.00000
     12       7.3102     -0.00000
     13       7.7836     -0.00000
     14       7.8893     -0.00000
     15       8.0299     -0.00000
     16       9.4516      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1456      1.00000
      2      -5.2008      1.00000
      3      -3.8126      1.00000
      4      -1.9491      1.00000
      5       0.4331      1.00000
      6       1.9454      1.00000
      7       2.7872      1.00173
      8       3.5260     -0.03490
      9       4.4484     -0.00000
     10       4.6339     -0.00000
     11       5.5039     -0.00000
     12       6.0791     -0.00000
     13       6.6422     -0.00000
     14       7.1725     -0.00000
     15       8.4770     -0.00000
     16       8.8518      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1456      1.00000
      2      -5.2008      1.00000
      3      -3.8126      1.00000
      4      -1.9491      1.00000
      5       0.4331      1.00000
      6       1.9454      1.00000
      7       2.7872      1.00173
      8       3.5260     -0.03490
      9       4.4484     -0.00000
     10       4.6339     -0.00000
     11       5.5039     -0.00000
     12       6.0791     -0.00000
     13       6.6422     -0.00000
     14       7.1725     -0.00000
     15       8.4693     -0.00000
     16       8.8437      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1456      1.00000
      2      -5.2008      1.00000
      3      -3.8126      1.00000
      4      -1.9491      1.00000
      5       0.4331      1.00000
      6       1.9454      1.00000
      7       2.7872      1.00173
      8       3.5260     -0.03490
      9       4.4484     -0.00000
     10       4.6339     -0.00000
     11       5.5039     -0.00000
     12       6.0791     -0.00000
     13       6.6422     -0.00000
     14       7.1725     -0.00000
     15       8.4639     -0.00000
     16       8.8259      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1456      1.00000
      2      -5.2008      1.00000
      3      -3.8126      1.00000
      4      -1.9491      1.00000
      5       0.4331      1.00000
      6       1.9454      1.00000
      7       2.7872      1.00173
      8       3.5260     -0.03490
      9       4.4484     -0.00000
     10       4.6339     -0.00000
     11       5.5039     -0.00000
     12       6.0791     -0.00000
     13       6.6422     -0.00000
     14       7.1725     -0.00000
     15       8.4749     -0.00000
     16       8.8389      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1456      1.00000
      2      -5.2008      1.00000
      3      -3.8126      1.00000
      4      -1.9491      1.00000
      5       0.4331      1.00000
      6       1.9454      1.00000
      7       2.7872      1.00173
      8       3.5260     -0.03490
      9       4.4484     -0.00000
     10       4.6339     -0.00000
     11       5.5039     -0.00000
     12       6.0791     -0.00000
     13       6.6422     -0.00000
     14       7.1725     -0.00000
     15       8.4645     -0.00000
     16       8.8576      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1456      1.00000
      2      -5.2008      1.00000
      3      -3.8126      1.00000
      4      -1.9491      1.00000
      5       0.4331      1.00000
      6       1.9454      1.00000
      7       2.7872      1.00173
      8       3.5260     -0.03490
      9       4.4484     -0.00000
     10       4.6339     -0.00000
     11       5.5039     -0.00000
     12       6.0791     -0.00000
     13       6.6422     -0.00000
     14       7.1725     -0.00000
     15       8.5822     -0.00000
     16       9.1037      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8990      1.00000
      2      -2.9561      1.00000
      3      -1.5885      1.00000
      4      -1.1667      1.00000
      5      -0.3293      1.00000
      6       0.2007      1.00000
      7       1.3184      1.00000
      8       2.8107      1.00281
      9       3.1875      0.81463
     10       4.1133     -0.00000
     11       4.8286     -0.00000
     12       5.6173     -0.00000
     13       5.8917     -0.00000
     14       6.7892     -0.00000
     15       7.9229     -0.00000
     16       8.3124     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8990      1.00000
      2      -2.9561      1.00000
      3      -1.5885      1.00000
      4      -1.1667      1.00000
      5      -0.3293      1.00000
      6       0.2007      1.00000
      7       1.3184      1.00000
      8       2.8107      1.00281
      9       3.1875      0.81463
     10       4.1133     -0.00000
     11       4.8286     -0.00000
     12       5.6173     -0.00000
     13       5.8917     -0.00000
     14       6.7892     -0.00000
     15       7.9222     -0.00000
     16       8.3508     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8990      1.00000
      2      -2.9561      1.00000
      3      -1.5885      1.00000
      4      -1.1667      1.00000
      5      -0.3293      1.00000
      6       0.2007      1.00000
      7       1.3184      1.00000
      8       2.8107      1.00281
      9       3.1875      0.81463
     10       4.1133     -0.00000
     11       4.8286     -0.00000
     12       5.6173     -0.00000
     13       5.8917     -0.00000
     14       6.7891     -0.00000
     15       7.9210     -0.00000
     16       8.3805     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8990      1.00000
      2      -2.9561      1.00000
      3      -1.5885      1.00000
      4      -1.1667      1.00000
      5      -0.3293      1.00000
      6       0.2007      1.00000
      7       1.3184      1.00000
      8       2.8107      1.00281
      9       3.1875      0.81463
     10       4.1133     -0.00000
     11       4.8286     -0.00000
     12       5.6173     -0.00000
     13       5.8917     -0.00000
     14       6.7892     -0.00000
     15       7.9216     -0.00000
     16       8.3317     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8990      1.00000
      2      -2.9561      1.00000
      3      -1.5885      1.00000
      4      -1.1667      1.00000
      5      -0.3293      1.00000
      6       0.2007      1.00000
      7       1.3184      1.00000
      8       2.8107      1.00281
      9       3.1875      0.81463
     10       4.1133     -0.00000
     11       4.8286     -0.00000
     12       5.6173     -0.00000
     13       5.8917     -0.00000
     14       6.7892     -0.00000
     15       7.9267     -0.00000
     16       8.2887     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8990      1.00000
      2      -2.9561      1.00000
      3      -1.5885      1.00000
      4      -1.1667      1.00000
      5      -0.3293      1.00000
      6       0.2007      1.00000
      7       1.3184      1.00000
      8       2.8107      1.00281
      9       3.1875      0.81463
     10       4.1133     -0.00000
     11       4.8286     -0.00000
     12       5.6173     -0.00000
     13       5.8917     -0.00000
     14       6.7892     -0.00000
     15       7.9219     -0.00000
     16       8.4027     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1470      1.00000
      2      -3.2041      1.00000
      3      -1.8247      1.00000
      4      -0.0427      1.00000
      5       1.2452      1.00000
      6       1.2567      1.00000
      7       1.7602      1.00000
      8       2.1851      1.00000
      9       2.9236      1.01746
     10       3.4474     -0.00946
     11       4.2085     -0.00000
     12       5.3052     -0.00000
     13       5.3710     -0.00000
     14       6.0347     -0.00000
     15       7.8670     -0.00000
     16       8.0066     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1470      1.00000
      2      -3.2041      1.00000
      3      -1.8247      1.00000
      4      -0.0427      1.00000
      5       1.2452      1.00000
      6       1.2567      1.00000
      7       1.7602      1.00000
      8       2.1851      1.00000
      9       2.9236      1.01746
     10       3.4474     -0.00946
     11       4.2085     -0.00000
     12       5.3052     -0.00000
     13       5.3710     -0.00000
     14       6.0347     -0.00000
     15       7.8669     -0.00000
     16       7.9145     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1470      1.00000
      2      -3.2041      1.00000
      3      -1.8247      1.00000
      4      -0.0427      1.00000
      5       1.2452      1.00000
      6       1.2567      1.00000
      7       1.7602      1.00000
      8       2.1851      1.00000
      9       2.9236      1.01746
     10       3.4474     -0.00946
     11       4.2085     -0.00000
     12       5.3052     -0.00000
     13       5.3710     -0.00000
     14       6.0347     -0.00000
     15       7.8742     -0.00000
     16       7.9149     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6697      1.00000
      2      -1.6374      1.00000
      3      -0.7499      1.00000
      4      -0.7208      1.00000
      5       0.3773      1.00000
      6       0.7472      1.00000
      7       1.0457      1.00000
      8       1.7861      1.00000
      9       2.3351      1.00000
     10       2.6006      1.00001
     11       3.9191     -0.00002
     12       5.2045     -0.00000
     13       5.4266     -0.00000
     14       5.6159     -0.00000
     15       7.3053     -0.00000
     16       7.6326     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6697      1.00000
      2      -1.6374      1.00000
      3      -0.7499      1.00000
      4      -0.7208      1.00000
      5       0.3773      1.00000
      6       0.7472      1.00000
      7       1.0457      1.00000
      8       1.7861      1.00000
      9       2.3351      1.00000
     10       2.6006      1.00001
     11       3.9191     -0.00002
     12       5.2045     -0.00000
     13       5.4266     -0.00000
     14       5.6159     -0.00000
     15       7.3067     -0.00000
     16       7.6788     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6697      1.00000
      2      -1.6374      1.00000
      3      -0.7499      1.00000
      4      -0.7208      1.00000
      5       0.3773      1.00000
      6       0.7472      1.00000
      7       1.0457      1.00000
      8       1.7861      1.00000
      9       2.3351      1.00000
     10       2.6006      1.00001
     11       3.9191     -0.00002
     12       5.2045     -0.00000
     13       5.4266     -0.00000
     14       5.6159     -0.00000
     15       7.3053     -0.00000
     16       7.6507     -0.00000
 Fermi energy:         3.2687315090

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8640      1.00000
      2      -9.9306      1.00000
      3      -8.5626      1.00000
      4      -6.6963      1.00000
      5      -4.2547      1.00000
      6      -1.5048      1.00000
      7       1.7470      1.00000
      8       4.6665     -0.00000
      9       5.3556     -0.00000
     10       7.9081     -0.00000
     11       8.0015     -0.00000
     12      11.8867      0.00000
     13      12.2015      0.00000
     14      16.0845      0.00000
     15      16.1294      0.00000
     16      16.3391      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6163      1.00000
      2      -9.6823      1.00000
      3      -8.3130      1.00000
      4      -6.4449      1.00000
      5      -3.9980      1.00000
      6      -1.2539      1.00000
      7       2.0014      1.00000
      8       4.8845     -0.00000
      9       5.5633     -0.00000
     10       8.1076     -0.00000
     11       8.1972     -0.00000
     12      12.0255      0.00000
     13      12.3030      0.00000
     14      12.8431      0.00000
     15      13.6115      0.00000
     16      14.3243      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6163      1.00000
      2      -9.6823      1.00000
      3      -8.3130      1.00000
      4      -6.4449      1.00000
      5      -3.9980      1.00000
      6      -1.2539      1.00000
      7       2.0014      1.00000
      8       4.8845     -0.00000
      9       5.5633     -0.00000
     10       8.1076     -0.00000
     11       8.1972     -0.00000
     12      12.0255      0.00000
     13      12.3030      0.00000
     14      12.8431      0.00000
     15      13.6113      0.00000
     16      14.2271      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6163      1.00000
      2      -9.6823      1.00000
      3      -8.3130      1.00000
      4      -6.4449      1.00000
      5      -3.9980      1.00000
      6      -1.2539      1.00000
      7       2.0014      1.00000
      8       4.8845     -0.00000
      9       5.5633     -0.00000
     10       8.1076     -0.00000
     11       8.1972     -0.00000
     12      12.0255      0.00000
     13      12.3030      0.00000
     14      12.8431      0.00000
     15      13.6113      0.00000
     16      14.2553      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8730      1.00000
      2      -8.9372      1.00000
      3      -7.5639      1.00000
      4      -5.6911      1.00000
      5      -3.2308      1.00000
      6      -0.5047      1.00000
      7       2.7376      1.00056
      8       5.5095     -0.00000
      9       6.1773     -0.00000
     10       8.3963     -0.00000
     11       8.7436      0.00000
     12       9.2867      0.00000
     13       9.7413      0.00000
     14      10.8175      0.00000
     15      12.2909      0.00000
     16      12.6631      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8730      1.00000
      2      -8.9372      1.00000
      3      -7.5639      1.00000
      4      -5.6911      1.00000
      5      -3.2308      1.00000
      6      -0.5047      1.00000
      7       2.7376      1.00056
      8       5.5095     -0.00000
      9       6.1773     -0.00000
     10       8.3963     -0.00000
     11       8.7436      0.00000
     12       9.2867      0.00000
     13       9.7413      0.00000
     14      10.8175      0.00000
     15      12.2887      0.00000
     16      12.6300      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8730      1.00000
      2      -8.9372      1.00000
      3      -7.5639      1.00000
      4      -5.6911      1.00000
      5      -3.2308      1.00000
      6      -0.5047      1.00000
      7       2.7376      1.00056
      8       5.5095     -0.00000
      9       6.1773     -0.00000
     10       8.3963     -0.00000
     11       8.7436      0.00000
     12       9.2867      0.00000
     13       9.7413      0.00000
     14      10.8175      0.00000
     15      12.2888      0.00000
     16      12.6292      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6331      1.00000
      2      -7.6939      1.00000
      3      -6.3142      1.00000
      4      -4.4363      1.00000
      5      -1.9645      1.00000
      6       0.7182      1.00000
      7       3.7497     -0.00176
      8       5.0369     -0.00000
      9       5.9751     -0.00000
     10       6.7145     -0.00000
     11       7.1845     -0.00000
     12       7.3345     -0.00000
     13       8.8182      0.00000
     14       9.7177      0.00000
     15       9.9620      0.00000
     16      10.8696      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6331      1.00000
      2      -7.6939      1.00000
      3      -6.3142      1.00000
      4      -4.4363      1.00000
      5      -1.9645      1.00000
      6       0.7182      1.00000
      7       3.7497     -0.00176
      8       5.0369     -0.00000
      9       5.9751     -0.00000
     10       6.7145     -0.00000
     11       7.1845     -0.00000
     12       7.3345     -0.00000
     13       8.8182      0.00000
     14       9.7177      0.00000
     15       9.9620      0.00000
     16      10.8693      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6331      1.00000
      2      -7.6939      1.00000
      3      -6.3142      1.00000
      4      -4.4363      1.00000
      5      -1.9645      1.00000
      6       0.7182      1.00000
      7       3.7497     -0.00176
      8       5.0369     -0.00000
      9       5.9751     -0.00000
     10       6.7145     -0.00000
     11       7.1845     -0.00000
     12       7.3345     -0.00000
     13       8.8182      0.00000
     14       9.7177      0.00000
     15       9.9620      0.00000
     16      10.8693      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8939      1.00000
      2      -5.9493      1.00000
      3      -4.5629      1.00000
      4      -2.6903      1.00000
      5      -0.2813      1.00000
      6       1.2190      1.00000
      7       2.1089      1.00000
      8       2.8698      1.00815
      9       3.7856     -0.00080
     10       5.4798     -0.00000
     11       5.7067     -0.00000
     12       7.7217     -0.00000
     13       8.1954     -0.00000
     14       8.6814     -0.00000
     15       9.9682      0.00000
     16      10.9127      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8939      1.00000
      2      -5.9493      1.00000
      3      -4.5629      1.00000
      4      -2.6903      1.00000
      5      -0.2813      1.00000
      6       1.2190      1.00000
      7       2.1089      1.00000
      8       2.8698      1.00815
      9       3.7856     -0.00080
     10       5.4798     -0.00000
     11       5.7067     -0.00000
     12       7.7217     -0.00000
     13       8.1954     -0.00000
     14       8.6814     -0.00000
     15       9.9682      0.00000
     16      10.9270      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8939      1.00000
      2      -5.9493      1.00000
      3      -4.5629      1.00000
      4      -2.6903      1.00000
      5      -0.2813      1.00000
      6       1.2190      1.00000
      7       2.1089      1.00000
      8       2.8698      1.00815
      9       3.7856     -0.00080
     10       5.4798     -0.00000
     11       5.7067     -0.00000
     12       7.7217     -0.00000
     13       8.1954     -0.00000
     14       8.6814     -0.00000
     15       9.9682      0.00000
     16      10.9459      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6514      1.00000
      2      -3.7037      1.00000
      3      -2.3308      1.00000
      4      -1.9181      1.00000
      5      -1.0618      1.00000
      6      -0.5165      1.00000
      7       0.5920      1.00000
      8       2.1861      1.00000
      9       2.5961      1.00001
     10       4.6605     -0.00000
     11       4.8755     -0.00000
     12       7.1640     -0.00000
     13       7.6309     -0.00000
     14       9.7782      0.00000
     15       9.9939      0.00000
     16      10.5020      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6514      1.00000
      2      -3.7037      1.00000
      3      -2.3308      1.00000
      4      -1.9181      1.00000
      5      -1.0618      1.00000
      6      -0.5165      1.00000
      7       0.5920      1.00000
      8       2.1861      1.00000
      9       2.5961      1.00001
     10       4.6605     -0.00000
     11       4.8755     -0.00000
     12       7.1640     -0.00000
     13       7.6309     -0.00000
     14       9.7842      0.00000
     15      10.0017      0.00000
     16      10.4644      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6514      1.00000
      2      -3.7037      1.00000
      3      -2.3308      1.00000
      4      -1.9181      1.00000
      5      -1.0618      1.00000
      6      -0.5165      1.00000
      7       0.5920      1.00000
      8       2.1861      1.00000
      9       2.5961      1.00001
     10       4.6605     -0.00000
     11       4.8755     -0.00000
     12       7.1640     -0.00000
     13       7.6309     -0.00000
     14       9.7783      0.00000
     15       9.9904      0.00000
     16      10.5034      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1208      1.00000
      2      -9.1856      1.00000
      3      -7.8137      1.00000
      4      -5.9423      1.00000
      5      -3.4860      1.00000
      6      -0.7536      1.00000
      7       2.4975      1.00000
      8       5.3098     -0.00000
      9       5.9753     -0.00000
     10       8.4877     -0.00000
     11       8.5517     -0.00000
     12      11.0043      0.00000
     13      11.0406      0.00000
     14      11.5452      0.00000
     15      11.6988      0.00000
     16      12.5728      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1208      1.00000
      2      -9.1856      1.00000
      3      -7.8137      1.00000
      4      -5.9423      1.00000
      5      -3.4860      1.00000
      6      -0.7536      1.00000
      7       2.4975      1.00000
      8       5.3098     -0.00000
      9       5.9753     -0.00000
     10       8.4877     -0.00000
     11       8.5517     -0.00000
     12      11.0043      0.00000
     13      11.0405      0.00000
     14      11.5456      0.00000
     15      11.6953      0.00000
     16      12.5803      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1208      1.00000
      2      -9.1856      1.00000
      3      -7.8137      1.00000
      4      -5.9423      1.00000
      5      -3.4860      1.00000
      6      -0.7536      1.00000
      7       2.4975      1.00000
      8       5.3098     -0.00000
      9       5.9753     -0.00000
     10       8.4877     -0.00000
     11       8.5517     -0.00000
     12      11.0043      0.00000
     13      11.0405      0.00000
     14      11.5447      0.00000
     15      11.6969      0.00000
     16      12.5566      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1292      1.00000
      2      -8.1915      1.00000
      3      -6.8143      1.00000
      4      -4.9380      1.00000
      5      -2.4687      1.00000
      6       0.2365      1.00000
      7       3.4255      0.01436
      8       6.0024     -0.00000
      9       6.7255     -0.00000
     10       7.3066     -0.00000
     11       7.9250     -0.00000
     12       8.9735      0.00000
     13       9.1732      0.00000
     14       9.5884      0.00000
     15       9.8197      0.00000
     16      10.2822      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1292      1.00000
      2      -8.1915      1.00000
      3      -6.8143      1.00000
      4      -4.9380      1.00000
      5      -2.4687      1.00000
      6       0.2365      1.00000
      7       3.4255      0.01436
      8       6.0024     -0.00000
      9       6.7255     -0.00000
     10       7.3066     -0.00000
     11       7.9250     -0.00000
     12       8.9735      0.00000
     13       9.1732      0.00000
     14       9.5884      0.00000
     15       9.8198      0.00000
     16      10.2816      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1292      1.00000
      2      -8.1915      1.00000
      3      -6.8143      1.00000
      4      -4.9380      1.00000
      5      -2.4687      1.00000
      6       0.2365      1.00000
      7       3.4255      0.01436
      8       6.0024     -0.00000
      9       6.7255     -0.00000
     10       7.3066     -0.00000
     11       7.9250     -0.00000
     12       8.9735      0.00000
     13       9.1732      0.00000
     14       9.5884      0.00000
     15       9.8197      0.00000
     16      10.2698      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1292      1.00000
      2      -8.1915      1.00000
      3      -6.8143      1.00000
      4      -4.9380      1.00000
      5      -2.4687      1.00000
      6       0.2365      1.00000
      7       3.4255      0.01436
      8       6.0024     -0.00000
      9       6.7255     -0.00000
     10       7.3066     -0.00000
     11       7.9250     -0.00000
     12       8.9735      0.00000
     13       9.1732      0.00000
     14       9.5884      0.00000
     15       9.8198      0.00000
     16      10.2678      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1292      1.00000
      2      -8.1915      1.00000
      3      -6.8143      1.00000
      4      -4.9380      1.00000
      5      -2.4687      1.00000
      6       0.2365      1.00000
      7       3.4255      0.01436
      8       6.0024     -0.00000
      9       6.7255     -0.00000
     10       7.3066     -0.00000
     11       7.9250     -0.00000
     12       8.9735      0.00000
     13       9.1732      0.00000
     14       9.5883      0.00000
     15       9.8198      0.00000
     16      10.2670      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1292      1.00000
      2      -8.1915      1.00000
      3      -6.8143      1.00000
      4      -4.9380      1.00000
      5      -2.4687      1.00000
      6       0.2365      1.00000
      7       3.4255      0.01436
      8       6.0024     -0.00000
      9       6.7255     -0.00000
     10       7.3066     -0.00000
     11       7.9250     -0.00000
     12       8.9735      0.00000
     13       9.1732      0.00000
     14       9.5883      0.00000
     15       9.8197      0.00000
     16      10.2675      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6397      1.00000
      2      -6.6977      1.00000
      3      -5.3135      1.00000
      4      -3.4359      1.00000
      5      -0.9729      1.00000
      6       1.6263      1.00000
      7       3.2066      0.74978
      8       4.2305     -0.00000
      9       5.1267     -0.00000
     10       5.6179     -0.00000
     11       7.1749     -0.00000
     12       7.5050     -0.00000
     13       8.0402     -0.00000
     14       8.5118     -0.00000
     15       9.0374      0.00000
     16       9.6388      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6397      1.00000
      2      -6.6977      1.00000
      3      -5.3135      1.00000
      4      -3.4359      1.00000
      5      -0.9729      1.00000
      6       1.6263      1.00000
      7       3.2066      0.74978
      8       4.2305     -0.00000
      9       5.1267     -0.00000
     10       5.6179     -0.00000
     11       7.1749     -0.00000
     12       7.5050     -0.00000
     13       8.0402     -0.00000
     14       8.5119     -0.00000
     15       9.0374      0.00000
     16       9.6454      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6397      1.00000
      2      -6.6977      1.00000
      3      -5.3135      1.00000
      4      -3.4359      1.00000
      5      -0.9729      1.00000
      6       1.6263      1.00000
      7       3.2066      0.74978
      8       4.2305     -0.00000
      9       5.1267     -0.00000
     10       5.6179     -0.00000
     11       7.1749     -0.00000
     12       7.5050     -0.00000
     13       8.0402     -0.00000
     14       8.5118     -0.00000
     15       9.0374      0.00000
     16       9.6388      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6397      1.00000
      2      -6.6977      1.00000
      3      -5.3135      1.00000
      4      -3.4359      1.00000
      5      -0.9729      1.00000
      6       1.6263      1.00000
      7       3.2066      0.74978
      8       4.2305     -0.00000
      9       5.1267     -0.00000
     10       5.6179     -0.00000
     11       7.1749     -0.00000
     12       7.5050     -0.00000
     13       8.0402     -0.00000
     14       8.5118     -0.00000
     15       9.0374      0.00000
     16       9.6400      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6397      1.00000
      2      -6.6977      1.00000
      3      -5.3135      1.00000
      4      -3.4359      1.00000
      5      -0.9729      1.00000
      6       1.6263      1.00000
      7       3.2066      0.74978
      8       4.2305     -0.00000
      9       5.1267     -0.00000
     10       5.6179     -0.00000
     11       7.1749     -0.00000
     12       7.5050     -0.00000
     13       8.0402     -0.00000
     14       8.5118     -0.00000
     15       9.0374      0.00000
     16       9.6389      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6397      1.00000
      2      -6.6977      1.00000
      3      -5.3135      1.00000
      4      -3.4359      1.00000
      5      -0.9729      1.00000
      6       1.6263      1.00000
      7       3.2066      0.74978
      8       4.2305     -0.00000
      9       5.1267     -0.00000
     10       5.6179     -0.00000
     11       7.1749     -0.00000
     12       7.5050     -0.00000
     13       8.0402     -0.00000
     14       8.5119     -0.00000
     15       9.0374      0.00000
     16       9.6397      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6481      1.00000
      2      -4.7012      1.00000
      3      -3.3149      1.00000
      4      -1.4741      1.00000
      5      -0.2253      1.00000
      6       0.4757      1.00000
      7       1.3371      1.00000
      8       2.4235      1.00000
      9       3.7926     -0.00067
     10       4.1108     -0.00000
     11       6.2515     -0.00000
     12       6.7085     -0.00000
     13       7.7275     -0.00000
     14       8.4599     -0.00000
     15       8.9358      0.00000
     16       9.4739      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6481      1.00000
      2      -4.7012      1.00000
      3      -3.3149      1.00000
      4      -1.4741      1.00000
      5      -0.2253      1.00000
      6       0.4757      1.00000
      7       1.3371      1.00000
      8       2.4235      1.00000
      9       3.7926     -0.00067
     10       4.1108     -0.00000
     11       6.2515     -0.00000
     12       6.7085     -0.00000
     13       7.7275     -0.00000
     14       8.4602     -0.00000
     15       8.9403      0.00000
     16       9.6807      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6481      1.00000
      2      -4.7012      1.00000
      3      -3.3149      1.00000
      4      -1.4741      1.00000
      5      -0.2253      1.00000
      6       0.4757      1.00000
      7       1.3371      1.00000
      8       2.4235      1.00000
      9       3.7926     -0.00067
     10       4.1108     -0.00000
     11       6.2515     -0.00000
     12       6.7085     -0.00000
     13       7.7275     -0.00000
     14       8.4595     -0.00000
     15       8.9348      0.00000
     16       9.4077      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6481      1.00000
      2      -4.7012      1.00000
      3      -3.3149      1.00000
      4      -1.4741      1.00000
      5      -0.2253      1.00000
      6       0.4757      1.00000
      7       1.3371      1.00000
      8       2.4235      1.00000
      9       3.7926     -0.00067
     10       4.1108     -0.00000
     11       6.2515     -0.00000
     12       6.7085     -0.00000
     13       7.7275     -0.00000
     14       8.4594     -0.00000
     15       8.9351      0.00000
     16       9.4009      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6481      1.00000
      2      -4.7012      1.00000
      3      -3.3149      1.00000
      4      -1.4741      1.00000
      5      -0.2253      1.00000
      6       0.4757      1.00000
      7       1.3371      1.00000
      8       2.4235      1.00000
      9       3.7926     -0.00067
     10       4.1108     -0.00000
     11       6.2515     -0.00000
     12       6.7085     -0.00000
     13       7.7276     -0.00000
     14       8.4594     -0.00000
     15       8.9352      0.00000
     16       9.4650      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6481      1.00000
      2      -4.7012      1.00000
      3      -3.3149      1.00000
      4      -1.4741      1.00000
      5      -0.2253      1.00000
      6       0.4757      1.00000
      7       1.3371      1.00000
      8       2.4235      1.00000
      9       3.7926     -0.00067
     10       4.1108     -0.00000
     11       6.2515     -0.00000
     12       6.7085     -0.00000
     13       7.7275     -0.00000
     14       8.4595     -0.00000
     15       8.9352      0.00000
     16       9.6626      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1700      1.00000
      2      -3.1403      1.00000
      3      -2.2223      1.00000
      4      -2.2108      1.00000
      5      -1.0728      1.00000
      6      -0.6785      1.00000
      7       0.8407      1.00000
      8       1.5991      1.00000
      9       3.5854     -0.02386
     10       3.7339     -0.00243
     11       5.8344     -0.00000
     12       6.2192     -0.00000
     13       7.3983     -0.00000
     14       8.1816     -0.00000
     15       9.0016      0.00000
     16       9.2918      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1700      1.00000
      2      -3.1403      1.00000
      3      -2.2223      1.00000
      4      -2.2108      1.00000
      5      -1.0728      1.00000
      6      -0.6785      1.00000
      7       0.8407      1.00000
      8       1.5991      1.00000
      9       3.5854     -0.02386
     10       3.7339     -0.00243
     11       5.8344     -0.00000
     12       6.2192     -0.00000
     13       7.3983     -0.00000
     14       8.1817     -0.00000
     15       9.0013      0.00000
     16       9.2913      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1700      1.00000
      2      -3.1403      1.00000
      3      -2.2223      1.00000
      4      -2.2108      1.00000
      5      -1.0728      1.00000
      6      -0.6785      1.00000
      7       0.8407      1.00000
      8       1.5991      1.00000
      9       3.5854     -0.02386
     10       3.7339     -0.00243
     11       5.8344     -0.00000
     12       6.2192     -0.00000
     13       7.3983     -0.00000
     14       8.1817     -0.00000
     15       9.0013      0.00000
     16       9.2903      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8880      1.00000
      2      -6.9470      1.00000
      3      -5.5638      1.00000
      4      -3.6858      1.00000
      5      -1.2162      1.00000
      6       1.4360      1.00000
      7       4.3272     -0.00000
      8       5.4868     -0.00000
      9       5.8765     -0.00000
     10       6.5027     -0.00000
     11       6.7996     -0.00000
     12       7.3102     -0.00000
     13       7.7836     -0.00000
     14       7.8893     -0.00000
     15       8.0299     -0.00000
     16       9.6920      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8880      1.00000
      2      -6.9470      1.00000
      3      -5.5638      1.00000
      4      -3.6858      1.00000
      5      -1.2162      1.00000
      6       1.4360      1.00000
      7       4.3272     -0.00000
      8       5.4868     -0.00000
      9       5.8765     -0.00000
     10       6.5027     -0.00000
     11       6.7996     -0.00000
     12       7.3102     -0.00000
     13       7.7836     -0.00000
     14       7.8893     -0.00000
     15       8.0299     -0.00000
     16       9.6615      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8880      1.00000
      2      -6.9470      1.00000
      3      -5.5638      1.00000
      4      -3.6858      1.00000
      5      -1.2162      1.00000
      6       1.4360      1.00000
      7       4.3272     -0.00000
      8       5.4868     -0.00000
      9       5.8765     -0.00000
     10       6.5027     -0.00000
     11       6.7996     -0.00000
     12       7.3102     -0.00000
     13       7.7836     -0.00000
     14       7.8893     -0.00000
     15       8.0299     -0.00000
     16       9.4622      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1456      1.00000
      2      -5.2008      1.00000
      3      -3.8126      1.00000
      4      -1.9491      1.00000
      5       0.4331      1.00000
      6       1.9454      1.00000
      7       2.7872      1.00173
      8       3.5260     -0.03490
      9       4.4484     -0.00000
     10       4.6339     -0.00000
     11       5.5039     -0.00000
     12       6.0791     -0.00000
     13       6.6422     -0.00000
     14       7.1725     -0.00000
     15       8.4633     -0.00000
     16       8.8340      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1456      1.00000
      2      -5.2008      1.00000
      3      -3.8126      1.00000
      4      -1.9491      1.00000
      5       0.4331      1.00000
      6       1.9454      1.00000
      7       2.7872      1.00173
      8       3.5260     -0.03490
      9       4.4484     -0.00000
     10       4.6339     -0.00000
     11       5.5039     -0.00000
     12       6.0791     -0.00000
     13       6.6422     -0.00000
     14       7.1725     -0.00000
     15       8.5251     -0.00000
     16       9.0739      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1456      1.00000
      2      -5.2008      1.00000
      3      -3.8126      1.00000
      4      -1.9491      1.00000
      5       0.4331      1.00000
      6       1.9454      1.00000
      7       2.7872      1.00173
      8       3.5260     -0.03490
      9       4.4484     -0.00000
     10       4.6339     -0.00000
     11       5.5039     -0.00000
     12       6.0791     -0.00000
     13       6.6422     -0.00000
     14       7.1725     -0.00000
     15       8.4830     -0.00000
     16       8.8866      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1456      1.00000
      2      -5.2008      1.00000
      3      -3.8126      1.00000
      4      -1.9491      1.00000
      5       0.4331      1.00000
      6       1.9454      1.00000
      7       2.7872      1.00173
      8       3.5260     -0.03490
      9       4.4484     -0.00000
     10       4.6339     -0.00000
     11       5.5039     -0.00000
     12       6.0791     -0.00000
     13       6.6422     -0.00000
     14       7.1725     -0.00000
     15       8.4631     -0.00000
     16       8.8301      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1456      1.00000
      2      -5.2008      1.00000
      3      -3.8126      1.00000
      4      -1.9491      1.00000
      5       0.4331      1.00000
      6       1.9454      1.00000
      7       2.7872      1.00173
      8       3.5260     -0.03490
      9       4.4484     -0.00000
     10       4.6339     -0.00000
     11       5.5039     -0.00000
     12       6.0791     -0.00000
     13       6.6422     -0.00000
     14       7.1725     -0.00000
     15       8.4672     -0.00000
     16       8.9858      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1456      1.00000
      2      -5.2008      1.00000
      3      -3.8126      1.00000
      4      -1.9491      1.00000
      5       0.4331      1.00000
      6       1.9454      1.00000
      7       2.7872      1.00173
      8       3.5260     -0.03490
      9       4.4484     -0.00000
     10       4.6339     -0.00000
     11       5.5039     -0.00000
     12       6.0791     -0.00000
     13       6.6422     -0.00000
     14       7.1725     -0.00000
     15       8.6029     -0.00000
     16       9.0031      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8990      1.00000
      2      -2.9561      1.00000
      3      -1.5885      1.00000
      4      -1.1667      1.00000
      5      -0.3293      1.00000
      6       0.2007      1.00000
      7       1.3184      1.00000
      8       2.8107      1.00281
      9       3.1875      0.81463
     10       4.1133     -0.00000
     11       4.8286     -0.00000
     12       5.6173     -0.00000
     13       5.8917     -0.00000
     14       6.7892     -0.00000
     15       7.9211     -0.00000
     16       8.2935     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8990      1.00000
      2      -2.9561      1.00000
      3      -1.5885      1.00000
      4      -1.1667      1.00000
      5      -0.3293      1.00000
      6       0.2007      1.00000
      7       1.3184      1.00000
      8       2.8107      1.00281
      9       3.1875      0.81463
     10       4.1133     -0.00000
     11       4.8286     -0.00000
     12       5.6173     -0.00000
     13       5.8917     -0.00000
     14       6.7892     -0.00000
     15       7.9209     -0.00000
     16       8.3530     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8990      1.00000
      2      -2.9561      1.00000
      3      -1.5885      1.00000
      4      -1.1667      1.00000
      5      -0.3293      1.00000
      6       0.2007      1.00000
      7       1.3184      1.00000
      8       2.8107      1.00281
      9       3.1875      0.81463
     10       4.1133     -0.00000
     11       4.8286     -0.00000
     12       5.6173     -0.00000
     13       5.8917     -0.00000
     14       6.7892     -0.00000
     15       7.9207     -0.00000
     16       8.3099     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8990      1.00000
      2      -2.9561      1.00000
      3      -1.5885      1.00000
      4      -1.1667      1.00000
      5      -0.3293      1.00000
      6       0.2007      1.00000
      7       1.3184      1.00000
      8       2.8107      1.00281
      9       3.1875      0.81463
     10       4.1133     -0.00000
     11       4.8286     -0.00000
     12       5.6173     -0.00000
     13       5.8917     -0.00000
     14       6.7891     -0.00000
     15       7.9213     -0.00000
     16       8.4061     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8990      1.00000
      2      -2.9561      1.00000
      3      -1.5885      1.00000
      4      -1.1667      1.00000
      5      -0.3293      1.00000
      6       0.2007      1.00000
      7       1.3184      1.00000
      8       2.8107      1.00281
      9       3.1875      0.81463
     10       4.1133     -0.00000
     11       4.8286     -0.00000
     12       5.6173     -0.00000
     13       5.8917     -0.00000
     14       6.7891     -0.00000
     15       7.9211     -0.00000
     16       8.3487     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8990      1.00000
      2      -2.9561      1.00000
      3      -1.5885      1.00000
      4      -1.1667      1.00000
      5      -0.3293      1.00000
      6       0.2007      1.00000
      7       1.3184      1.00000
      8       2.8107      1.00281
      9       3.1875      0.81464
     10       4.1133     -0.00000
     11       4.8286     -0.00000
     12       5.6173     -0.00000
     13       5.8917     -0.00000
     14       6.7892     -0.00000
     15       7.9265     -0.00000
     16       8.3717     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1470      1.00000
      2      -3.2041      1.00000
      3      -1.8247      1.00000
      4      -0.0427      1.00000
      5       1.2452      1.00000
      6       1.2567      1.00000
      7       1.7602      1.00000
      8       2.1851      1.00000
      9       2.9236      1.01746
     10       3.4474     -0.00946
     11       4.2085     -0.00000
     12       5.3052     -0.00000
     13       5.3710     -0.00000
     14       6.0347     -0.00000
     15       7.8710     -0.00000
     16       7.9385     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1470      1.00000
      2      -3.2041      1.00000
      3      -1.8247      1.00000
      4      -0.0427      1.00000
      5       1.2452      1.00000
      6       1.2567      1.00000
      7       1.7602      1.00000
      8       2.1851      1.00000
      9       2.9236      1.01746
     10       3.4474     -0.00946
     11       4.2085     -0.00000
     12       5.3052     -0.00000
     13       5.3710     -0.00000
     14       6.0347     -0.00000
     15       7.8554     -0.00000
     16       7.9168     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1470      1.00000
      2      -3.2041      1.00000
      3      -1.8247      1.00000
      4      -0.0427      1.00000
      5       1.2452      1.00000
      6       1.2567      1.00000
      7       1.7602      1.00000
      8       2.1851      1.00000
      9       2.9236      1.01746
     10       3.4474     -0.00946
     11       4.2085     -0.00000
     12       5.3052     -0.00000
     13       5.3710     -0.00000
     14       6.0347     -0.00000
     15       7.8691     -0.00000
     16       7.9168     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6697      1.00000
      2      -1.6374      1.00000
      3      -0.7499      1.00000
      4      -0.7208      1.00000
      5       0.3773      1.00000
      6       0.7472      1.00000
      7       1.0457      1.00000
      8       1.7861      1.00000
      9       2.3351      1.00000
     10       2.6005      1.00001
     11       3.9191     -0.00002
     12       5.2045     -0.00000
     13       5.4266     -0.00000
     14       5.6159     -0.00000
     15       7.3060     -0.00000
     16       7.6598     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6697      1.00000
      2      -1.6374      1.00000
      3      -0.7499      1.00000
      4      -0.7208      1.00000
      5       0.3773      1.00000
      6       0.7472      1.00000
      7       1.0457      1.00000
      8       1.7861      1.00000
      9       2.3351      1.00000
     10       2.6005      1.00001
     11       3.9191     -0.00002
     12       5.2045     -0.00000
     13       5.4266     -0.00000
     14       5.6159     -0.00000
     15       7.3058     -0.00000
     16       7.6329     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6697      1.00000
      2      -1.6374      1.00000
      3      -0.7499      1.00000
      4      -0.7208      1.00000
      5       0.3773      1.00000
      6       0.7472      1.00000
      7       1.0457      1.00000
      8       1.7861      1.00000
      9       2.3351      1.00000
     10       2.6006      1.00001
     11       3.9191     -0.00002
     12       5.2045     -0.00000
     13       5.4266     -0.00000
     14       5.6159     -0.00000
     15       7.3054     -0.00000
     16       7.6407     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.063  13.764  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.764  23.489  -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
116.325 -62.130   0.000  -0.067  -0.000  -0.000  -0.025   0.000
-62.130  33.184  -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   1.654   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      0.0012: real time      0.0012
    FORHF :  cpu time    199.2661: real time    199.9817
    FORNL :  cpu time      0.2594: real time      0.2612
    FORCOR:  cpu time      1.2579: real time      1.2608
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      136.70
      direct lattice vectors                 reciprocal lattice vectors
     2.857459769  0.000000000  0.000000000     0.349961183 -0.202050183  0.000000000
     1.428729885  2.474632750  0.000000000     0.000000000  0.404100366  0.000000000
     0.000000000  0.000000000 19.332424526     0.000000000  0.000000000  0.051726569

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.425E-05 -.112E-05 0.183E+03   0.505E-13 0.258E-13 -.182E+03   0.561E-05 0.747E-06 -.124E+01
   0.938E-06 -.288E-05 0.914E+02   -.428E-14 0.437E-14 -.915E+02   -.236E-05 0.320E-05 0.355E+00
   -.352E-06 0.173E-06 0.207E+00   -.144E-12 -.844E-13 -.125E+00   0.228E-05 0.167E-07 -.188E+00
   0.155E-05 -.543E-06 -.930E+02   0.138E-12 0.787E-13 0.930E+02   -.181E-05 0.164E-05 0.744E-01
   -.525E-05 0.129E-05 -.182E+03   -.358E-13 -.210E-13 0.181E+03   0.609E-05 -.187E-05 0.965E+00
 -----------------------------------------------------------------------------------------------
   -.827E-05 -.351E-05 0.103E-01   0.439E-14 0.346E-14 -.284E-13   0.980E-05 0.374E-05 -.331E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001     -0.000001     -0.083482
      0.00000      0.00000      2.33311        -0.000002      0.000000      0.186074
      1.42873      0.82488      4.66621         0.000001     -0.000000     -0.096476
      2.85746      1.64976      6.96521        -0.000000      0.000001      0.004481
      0.00000      0.00000      9.34929         0.000001     -0.000001     -0.010598
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000000     -0.023484


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88666422 eV

  energy  without entropy=      -13.88610468  energy(sigma->0) =      -13.88647770
 
 d Force =-0.1095330E-04[-0.118E-04,-0.101E-04]  d Energy =-0.1588953E-04 0.494E-05
 d Force = 0.1206948E+00[ 0.121E+00, 0.121E+00]  d Ewald  = 0.1206948E+00-0.106E-08


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


    POTLOK:  cpu time      1.2536: real time      1.2566


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.639E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.9166
 eigenvalue spectrum of G is  3.9166


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


    WAVPRE:  cpu time      0.0042: real time      0.0725
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0506: real time      0.0508
    POTLOK:  cpu time      1.2530: real time      1.2560
    EDDIAG:  cpu time    259.0099: real time    259.9712
    CHARGE:  cpu time      0.1410: real time      0.1417
 writing wavefunctions
     LOOP+:  cpu time   3332.2558: real time   3344.8576


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


    POTLOK:  cpu time      0.4573: real time      0.4586
    SETDIJ:  cpu time      0.7953: real time      0.7969
    TRIAL :  cpu time    259.5622: real time    260.5417
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1419: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time    260.9644: real time    262.0274

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1821487E-02  (-0.7792742E-02)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0011315 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.01790682
  -Hartree energ DENC   =      -705.43722615
  -exchange      EXHF   =        33.32319961
  -V(xc)+E(xc)   XCENC  =       -83.53579092
  PAW double counting   =    101714.00374434  -101613.05037090
  entropy T*S    EENTRO =        -0.00055970
  eigenvalues    EBANDS =       -34.78706471
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88484217 eV

  energy without entropy =      -13.88428248  energy(sigma->0) =      -13.88465561
  exchange ACFDT corr.  =        -0.00318799  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4570: real time      0.4583
    SETDIJ:  cpu time      0.7960: real time      0.7975
    TRIAL :  cpu time    259.5307: real time    260.5252
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1421: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time    260.9285: real time    261.9265

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8823509E-03  (-0.7005750E-02)
 number of electron      15.0000000 magnetization      -0.0000005
 augmentation part       -0.0011298 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.01790682
  -Hartree energ DENC   =      -705.62248392
  -exchange      EXHF   =        33.32420088
  -V(xc)+E(xc)   XCENC  =       -83.53545898
  PAW double counting   =    101717.14612721  -101616.19279815
  entropy T*S    EENTRO =        -0.00058400
  eigenvalues    EBANDS =       -34.60227824
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88395982 eV

  energy without entropy =      -13.88337583  energy(sigma->0) =      -13.88376516
  exchange ACFDT corr.  =        -0.00315605  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4576: real time      0.4589
    SETDIJ:  cpu time      0.7981: real time      0.7996
    TRIAL :  cpu time    259.5589: real time    260.5277
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1423: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time    260.9597: real time    261.9319

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2451283E-02  (-0.3704064E-04)
 number of electron      15.0000000 magnetization      -0.0000005
 augmentation part       -0.0011278 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.01790682
  -Hartree energ DENC   =      -705.64943911
  -exchange      EXHF   =        33.32451027
  -V(xc)+E(xc)   XCENC  =       -83.53531634
  PAW double counting   =    101717.72382461  -101616.77048501
  entropy T*S    EENTRO =        -0.00059415
  eigenvalues    EBANDS =       -34.57821259
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88641111 eV

  energy without entropy =      -13.88581696  energy(sigma->0) =      -13.88621306
  exchange ACFDT corr.  =        -0.00320834  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4568: real time      0.4580
    SETDIJ:  cpu time      0.7951: real time      0.7966
    TRIAL :  cpu time    258.5566: real time    259.5454
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1421: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time    259.9532: real time    260.9454

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2819719E-04  (-0.1079789E-02)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0011260 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.01790682
  -Hartree energ DENC   =      -705.63499166
  -exchange      EXHF   =        33.32464358
  -V(xc)+E(xc)   XCENC  =       -83.53525805
  PAW double counting   =    101718.49148926  -101617.53812275
  entropy T*S    EENTRO =        -0.00058819
  eigenvalues    EBANDS =       -34.59289659
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88643930 eV

  energy without entropy =      -13.88585112  energy(sigma->0) =      -13.88624324
  exchange ACFDT corr.  =        -0.00317062  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4570: real time      0.4584
    SETDIJ:  cpu time      0.7946: real time      0.7961
    TRIAL :  cpu time    259.5637: real time    260.5360
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1425: real time      0.1432
    --------------------------------------------
      LOOP:  cpu time    260.9604: real time    261.9363

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1303681E-03  (-0.9866265E-03)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0011243 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.01790682
  -Hartree energ DENC   =      -705.63019198
  -exchange      EXHF   =        33.32469147
  -V(xc)+E(xc)   XCENC  =       -83.53524718
  PAW double counting   =    101719.31132730  -101618.35794122
  entropy T*S    EENTRO =        -0.00059982
  eigenvalues    EBANDS =       -34.59765019
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88630893 eV

  energy without entropy =      -13.88570912  energy(sigma->0) =      -13.88610899
  exchange ACFDT corr.  =        -0.00316728  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4571: real time      0.4583
    SETDIJ:  cpu time      0.7971: real time      0.7987
    TRIAL :  cpu time    259.8694: real time    260.8483
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1419: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time    261.2682: real time    262.2506

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3432188E-03  (-0.8509167E-05)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0011231 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.01790682
  -Hartree energ DENC   =      -705.61720269
  -exchange      EXHF   =        33.32454261
  -V(xc)+E(xc)   XCENC  =       -83.53528900
  PAW double counting   =    101718.83094506  -101617.87753126
  entropy T*S    EENTRO =        -0.00059772
  eigenvalues    EBANDS =       -34.61080812
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88665215 eV

  energy without entropy =      -13.88605443  energy(sigma->0) =      -13.88645291
  exchange ACFDT corr.  =        -0.00317409  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4569: real time      0.4582
    SETDIJ:  cpu time      0.7989: real time      0.8005
    TRIAL :  cpu time    259.3847: real time    260.3639
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1409: real time      0.1416
    --------------------------------------------
      LOOP:  cpu time    260.7841: real time    261.7668

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7089223E-05  (-0.1489839E-03)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0011225 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.01790682
  -Hartree energ DENC   =      -705.62401723
  -exchange      EXHF   =        33.32446729
  -V(xc)+E(xc)   XCENC  =       -83.53531600
  PAW double counting   =    101718.61145450  -101617.65803016
  entropy T*S    EENTRO =        -0.00059341
  eigenvalues    EBANDS =       -34.60391100
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88665924 eV

  energy without entropy =      -13.88606583  energy(sigma->0) =      -13.88646144
  exchange ACFDT corr.  =        -0.00317439  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4571: real time      0.4585
    SETDIJ:  cpu time      0.7942: real time      0.7957
    TRIAL :  cpu time    259.5897: real time    260.5851
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1420: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time    260.9856: real time    261.9847

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1849593E-04  (-0.1389627E-03)
 number of electron      15.0000000 magnetization      -0.0000005
 augmentation part       -0.0011222 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.01790682
  -Hartree energ DENC   =      -705.62434594
  -exchange      EXHF   =        33.32442350
  -V(xc)+E(xc)   XCENC  =       -83.53533773
  PAW double counting   =    101718.36120785  -101617.40778359
  entropy T*S    EENTRO =        -0.00060045
  eigenvalues    EBANDS =       -34.60350250
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88664075 eV

  energy without entropy =      -13.88604030  energy(sigma->0) =      -13.88644060
  exchange ACFDT corr.  =        -0.00317291  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4575: real time      0.4588
    SETDIJ:  cpu time      0.7953: real time      0.7968
    TRIAL :  cpu time    259.5396: real time    260.5386
    CORREC:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      0.1422: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time    260.9373: real time    261.9400

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4815195E-04  (-0.1481280E-05)
 number of electron      15.0000000 magnetization      -0.0000005
 augmentation part       -0.0011221 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.01790682
  -Hartree energ DENC   =      -705.60802564
  -exchange      EXHF   =        33.32434614
  -V(xc)+E(xc)   XCENC  =       -83.53536338
  PAW double counting   =    101717.66686569  -101616.71342525
  entropy T*S    EENTRO =        -0.00060136
  eigenvalues    EBANDS =       -34.61977708
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88668890 eV

  energy without entropy =      -13.88608754  energy(sigma->0) =      -13.88648845
  exchange ACFDT corr.  =        -0.00317652  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4588
    SETDIJ:  cpu time      0.7952: real time      0.7968
    TRIAL :  cpu time    259.9403: real time    260.9413
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1419: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time    261.3376: real time    262.3422

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1322697E-05  (-0.2105431E-04)
 number of electron      15.0000000 magnetization      -0.0000005
 augmentation part       -0.0011220 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.01790682
  -Hartree energ DENC   =      -705.60619161
  -exchange      EXHF   =        33.32435209
  -V(xc)+E(xc)   XCENC  =       -83.53536334
  PAW double counting   =    101717.36607302  -101616.41263641
  entropy T*S    EENTRO =        -0.00059852
  eigenvalues    EBANDS =       -34.62161367
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88669022 eV

  energy without entropy =      -13.88609170  energy(sigma->0) =      -13.88649072
  exchange ACFDT corr.  =        -0.00317702  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4577: real time      0.4591
    SETDIJ:  cpu time      0.7954: real time      0.7971
    TRIAL :  cpu time    259.0270: real time    260.0196
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1415: real time      0.1421
    --------------------------------------------
      LOOP:  cpu time    260.4244: real time    261.4208

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2353991E-05  (-0.1944309E-04)
 number of electron      15.0000000 magnetization      -0.0000005
 augmentation part       -0.0011218 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.01790682
  -Hartree energ DENC   =      -705.61454826
  -exchange      EXHF   =        33.32440309
  -V(xc)+E(xc)   XCENC  =       -83.53534915
  PAW double counting   =    101717.39902750  -101616.44561092
  entropy T*S    EENTRO =        -0.00059970
  eigenvalues    EBANDS =       -34.61330268
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88668787 eV

  energy without entropy =      -13.88608817  energy(sigma->0) =      -13.88648797
  exchange ACFDT corr.  =        -0.00317574  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4573: real time      0.4586
    SETDIJ:  cpu time      0.7968: real time      0.7983
    TRIAL :  cpu time    259.5920: real time    260.5424
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    259.6733: real time    260.6044
    CHARGE:  cpu time      0.1414: real time      0.1421
    --------------------------------------------
      LOOP:  cpu time    520.6637: real time    522.5486

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6894223E-05  (-0.2345475E-06)
 number of electron      15.0000000 magnetization      -0.0000005
 augmentation part       -0.0011215 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.01790682
  -Hartree energ DENC   =      -705.61702949
  -exchange      EXHF   =        33.32442905
  -V(xc)+E(xc)   XCENC  =       -83.53534196
  PAW double counting   =    101717.33498750  -101616.38156871
  entropy T*S    EENTRO =        -0.00060038
  eigenvalues    EBANDS =       -34.61085567
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88669476 eV

  energy without entropy =      -13.88609439  energy(sigma->0) =      -13.88649464
  exchange ACFDT corr.  =        -0.00317643  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9735


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7981       2 -69.7070       3 -69.7638       4 -69.7005       5 -69.8204
 
 
 
 E-fermi :   3.2687     XC(G=0):  -5.1128     alpha+bet : -8.9779

 Fermi energy:         3.2687046784

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8647      1.00000
      2      -9.9338      1.00000
      3      -8.5649      1.00000
      4      -6.6951      1.00000
      5      -4.2540      1.00000
      6      -1.5046      1.00000
      7       1.7478      1.00000
      8       4.6689     -0.00000
      9       5.3564     -0.00000
     10       7.9089     -0.00000
     11       8.0025     -0.00000
     12      11.8872      0.00000
     13      12.2024      0.00000
     14      16.0793      0.00000
     15      16.1351      0.00000
     16      16.2033      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6169      1.00000
      2      -9.6855      1.00000
      3      -8.3153      1.00000
      4      -6.4437      1.00000
      5      -3.9973      1.00000
      6      -1.2537      1.00000
      7       2.0021      1.00000
      8       4.8869     -0.00000
      9       5.5641     -0.00000
     10       8.1084     -0.00000
     11       8.1982     -0.00000
     12      12.0259      0.00000
     13      12.3039      0.00000
     14      12.8424      0.00000
     15      13.6090      0.00000
     16      14.1989      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6169      1.00000
      2      -9.6855      1.00000
      3      -8.3153      1.00000
      4      -6.4437      1.00000
      5      -3.9973      1.00000
      6      -1.2537      1.00000
      7       2.0021      1.00000
      8       4.8869     -0.00000
      9       5.5641     -0.00000
     10       8.1084     -0.00000
     11       8.1982     -0.00000
     12      12.0259      0.00000
     13      12.3039      0.00000
     14      12.8424      0.00000
     15      13.6090      0.00000
     16      14.2263      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6169      1.00000
      2      -9.6855      1.00000
      3      -8.3153      1.00000
      4      -6.4437      1.00000
      5      -3.9973      1.00000
      6      -1.2537      1.00000
      7       2.0021      1.00000
      8       4.8869     -0.00000
      9       5.5641     -0.00000
     10       8.1084     -0.00000
     11       8.1982     -0.00000
     12      12.0259      0.00000
     13      12.3039      0.00000
     14      12.8424      0.00000
     15      13.6091      0.00000
     16      14.4330      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8736      1.00000
      2      -8.9404      1.00000
      3      -7.5663      1.00000
      4      -5.6899      1.00000
      5      -3.2300      1.00000
      6      -0.5045      1.00000
      7       2.7384      1.00057
      8       5.5118     -0.00000
      9       6.1781     -0.00000
     10       8.3963     -0.00000
     11       8.7445      0.00000
     12       9.2863      0.00000
     13       9.7391      0.00000
     14      10.8150      0.00000
     15      12.2904      0.00000
     16      12.6318      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8736      1.00000
      2      -8.9404      1.00000
      3      -7.5663      1.00000
      4      -5.6899      1.00000
      5      -3.2300      1.00000
      6      -0.5045      1.00000
      7       2.7384      1.00057
      8       5.5118     -0.00000
      9       6.1781     -0.00000
     10       8.3963     -0.00000
     11       8.7445      0.00000
     12       9.2863      0.00000
     13       9.7391      0.00000
     14      10.8150      0.00000
     15      12.3991      0.00000
     16      12.6434      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8736      1.00000
      2      -8.9404      1.00000
      3      -7.5663      1.00000
      4      -5.6899      1.00000
      5      -3.2300      1.00000
      6      -0.5045      1.00000
      7       2.7384      1.00057
      8       5.5118     -0.00000
      9       6.1781     -0.00000
     10       8.3963     -0.00000
     11       8.7445      0.00000
     12       9.2863      0.00000
     13       9.7391      0.00000
     14      10.8150      0.00000
     15      12.2896      0.00000
     16      12.6299      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6338      1.00000
      2      -7.6971      1.00000
      3      -6.3166      1.00000
      4      -4.4350      1.00000
      5      -1.9638      1.00000
      6       0.7185      1.00000
      7       3.7502     -0.00174
      8       5.0363     -0.00000
      9       5.9720     -0.00000
     10       6.7163     -0.00000
     11       7.1842     -0.00000
     12       7.3337     -0.00000
     13       8.8193      0.00000
     14       9.7185      0.00000
     15       9.9629      0.00000
     16      11.2076      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6338      1.00000
      2      -7.6971      1.00000
      3      -6.3166      1.00000
      4      -4.4350      1.00000
      5      -1.9638      1.00000
      6       0.7185      1.00000
      7       3.7502     -0.00174
      8       5.0363     -0.00000
      9       5.9720     -0.00000
     10       6.7163     -0.00000
     11       7.1842     -0.00000
     12       7.3337     -0.00000
     13       8.8193      0.00000
     14       9.7185      0.00000
     15       9.9629      0.00000
     16      10.8697      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6338      1.00000
      2      -7.6971      1.00000
      3      -6.3166      1.00000
      4      -4.4350      1.00000
      5      -1.9638      1.00000
      6       0.7185      1.00000
      7       3.7502     -0.00174
      8       5.0363     -0.00000
      9       5.9720     -0.00000
     10       6.7163     -0.00000
     11       7.1842     -0.00000
     12       7.3337     -0.00000
     13       8.8193      0.00000
     14       9.7185      0.00000
     15       9.9629      0.00000
     16      10.8697      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8946      1.00000
      2      -5.9526      1.00000
      3      -4.5654      1.00000
      4      -2.6891      1.00000
      5      -0.2807      1.00000
      6       1.2182      1.00000
      7       2.1070      1.00000
      8       2.8687      1.00801
      9       3.7832     -0.00084
     10       5.4807     -0.00000
     11       5.7077     -0.00000
     12       7.7225     -0.00000
     13       8.1974     -0.00000
     14       8.6822     -0.00000
     15       9.9690      0.00000
     16      11.0013      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8946      1.00000
      2      -5.9526      1.00000
      3      -4.5654      1.00000
      4      -2.6891      1.00000
      5      -0.2807      1.00000
      6       1.2182      1.00000
      7       2.1070      1.00000
      8       2.8687      1.00801
      9       3.7832     -0.00084
     10       5.4807     -0.00000
     11       5.7077     -0.00000
     12       7.7225     -0.00000
     13       8.1974     -0.00000
     14       8.6822     -0.00000
     15       9.9685      0.00000
     16      10.9517      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8946      1.00000
      2      -5.9526      1.00000
      3      -4.5654      1.00000
      4      -2.6891      1.00000
      5      -0.2807      1.00000
      6       1.2182      1.00000
      7       2.1070      1.00000
      8       2.8687      1.00801
      9       3.7832     -0.00084
     10       5.4807     -0.00000
     11       5.7077     -0.00000
     12       7.7225     -0.00000
     13       8.1974     -0.00000
     14       8.6822     -0.00000
     15       9.9683      0.00000
     16      10.9113      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6521      1.00000
      2      -3.7070      1.00000
      3      -2.3334      1.00000
      4      -1.9189      1.00000
      5      -1.0645      1.00000
      6      -0.5167      1.00000
      7       0.5903      1.00000
      8       2.1868      1.00000
      9       2.5973      1.00001
     10       4.6604     -0.00000
     11       4.8766     -0.00000
     12       7.1643     -0.00000
     13       7.6315     -0.00000
     14       9.7798      0.00000
     15       9.9912      0.00000
     16      10.5014      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6521      1.00000
      2      -3.7070      1.00000
      3      -2.3334      1.00000
      4      -1.9189      1.00000
      5      -1.0645      1.00000
      6      -0.5167      1.00000
      7       0.5903      1.00000
      8       2.1868      1.00000
      9       2.5973      1.00001
     10       4.6604     -0.00000
     11       4.8766     -0.00000
     12       7.1643     -0.00000
     13       7.6315     -0.00000
     14       9.7796      0.00000
     15       9.9923      0.00000
     16      10.5072      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6521      1.00000
      2      -3.7070      1.00000
      3      -2.3334      1.00000
      4      -1.9189      1.00000
      5      -1.0645      1.00000
      6      -0.5167      1.00000
      7       0.5903      1.00000
      8       2.1868      1.00000
      9       2.5973      1.00001
     10       4.6604     -0.00000
     11       4.8766     -0.00000
     12       7.1643     -0.00000
     13       7.6315     -0.00000
     14       9.7796      0.00000
     15       9.9899      0.00000
     16      10.5068      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1214      1.00000
      2      -9.1888      1.00000
      3      -7.8160      1.00000
      4      -5.9411      1.00000
      5      -3.4853      1.00000
      6      -0.7534      1.00000
      7       2.4983      1.00000
      8       5.3121     -0.00000
      9       5.9761     -0.00000
     10       8.4884     -0.00000
     11       8.5526     -0.00000
     12      11.0042      0.00000
     13      11.0397      0.00000
     14      11.5420      0.00000
     15      11.6921      0.00000
     16      12.6065      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1214      1.00000
      2      -9.1888      1.00000
      3      -7.8160      1.00000
      4      -5.9411      1.00000
      5      -3.4853      1.00000
      6      -0.7534      1.00000
      7       2.4983      1.00000
      8       5.3121     -0.00000
      9       5.9761     -0.00000
     10       8.4884     -0.00000
     11       8.5526     -0.00000
     12      11.0042      0.00000
     13      11.0397      0.00000
     14      11.5423      0.00000
     15      11.6932      0.00000
     16      12.5707      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1214      1.00000
      2      -9.1888      1.00000
      3      -7.8160      1.00000
      4      -5.9411      1.00000
      5      -3.4853      1.00000
      6      -0.7534      1.00000
      7       2.4983      1.00000
      8       5.3121     -0.00000
      9       5.9761     -0.00000
     10       8.4884     -0.00000
     11       8.5526     -0.00000
     12      11.0042      0.00000
     13      11.0397      0.00000
     14      11.5424      0.00000
     15      11.6966      0.00000
     16      12.5899      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1299      1.00000
      2      -8.1947      1.00000
      3      -6.8167      1.00000
      4      -4.9368      1.00000
      5      -2.4679      1.00000
      6       0.2367      1.00000
      7       3.4262      0.01335
      8       6.0039     -0.00000
      9       6.7263     -0.00000
     10       7.3066     -0.00000
     11       7.9221     -0.00000
     12       8.9733      0.00000
     13       9.1712      0.00000
     14       9.5892      0.00000
     15       9.8193      0.00000
     16      10.2654      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1299      1.00000
      2      -8.1947      1.00000
      3      -6.8167      1.00000
      4      -4.9368      1.00000
      5      -2.4679      1.00000
      6       0.2367      1.00000
      7       3.4262      0.01335
      8       6.0039     -0.00000
      9       6.7263     -0.00000
     10       7.3066     -0.00000
     11       7.9221     -0.00000
     12       8.9733      0.00000
     13       9.1712      0.00000
     14       9.5892      0.00000
     15       9.8193      0.00000
     16      10.2654      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1299      1.00000
      2      -8.1947      1.00000
      3      -6.8167      1.00000
      4      -4.9368      1.00000
      5      -2.4679      1.00000
      6       0.2367      1.00000
      7       3.4262      0.01335
      8       6.0039     -0.00000
      9       6.7263     -0.00000
     10       7.3066     -0.00000
     11       7.9221     -0.00000
     12       8.9733      0.00000
     13       9.1712      0.00000
     14       9.5892      0.00000
     15       9.8193      0.00000
     16      10.2662      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1299      1.00000
      2      -8.1947      1.00000
      3      -6.8167      1.00000
      4      -4.9368      1.00000
      5      -2.4679      1.00000
      6       0.2367      1.00000
      7       3.4262      0.01335
      8       6.0039     -0.00000
      9       6.7263     -0.00000
     10       7.3066     -0.00000
     11       7.9221     -0.00000
     12       8.9733      0.00000
     13       9.1712      0.00000
     14       9.5892      0.00000
     15       9.8193      0.00000
     16      10.2651      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1299      1.00000
      2      -8.1947      1.00000
      3      -6.8167      1.00000
      4      -4.9368      1.00000
      5      -2.4679      1.00000
      6       0.2367      1.00000
      7       3.4262      0.01335
      8       6.0039     -0.00000
      9       6.7263     -0.00000
     10       7.3066     -0.00000
     11       7.9221     -0.00000
     12       8.9733      0.00000
     13       9.1712      0.00000
     14       9.5892      0.00000
     15       9.8193      0.00000
     16      10.2670      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1299      1.00000
      2      -8.1947      1.00000
      3      -6.8167      1.00000
      4      -4.9368      1.00000
      5      -2.4679      1.00000
      6       0.2367      1.00000
      7       3.4262      0.01335
      8       6.0039     -0.00000
      9       6.7263     -0.00000
     10       7.3066     -0.00000
     11       7.9221     -0.00000
     12       8.9733      0.00000
     13       9.1712      0.00000
     14       9.5892      0.00000
     15       9.8193      0.00000
     16      10.2652      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6403      1.00000
      2      -6.7009      1.00000
      3      -5.3159      1.00000
      4      -3.4346      1.00000
      5      -0.9722      1.00000
      6       1.6264      1.00000
      7       3.2060      0.75212
      8       4.2278     -0.00000
      9       5.1265     -0.00000
     10       5.6158     -0.00000
     11       7.1764     -0.00000
     12       7.5062     -0.00000
     13       8.0411     -0.00000
     14       8.5118     -0.00000
     15       9.0356      0.00000
     16       9.6381      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6403      1.00000
      2      -6.7009      1.00000
      3      -5.3159      1.00000
      4      -3.4346      1.00000
      5      -0.9722      1.00000
      6       1.6264      1.00000
      7       3.2060      0.75212
      8       4.2278     -0.00000
      9       5.1265     -0.00000
     10       5.6158     -0.00000
     11       7.1764     -0.00000
     12       7.5062     -0.00000
     13       8.0411     -0.00000
     14       8.5118     -0.00000
     15       9.0356      0.00000
     16       9.6380      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6403      1.00000
      2      -6.7009      1.00000
      3      -5.3159      1.00000
      4      -3.4346      1.00000
      5      -0.9722      1.00000
      6       1.6264      1.00000
      7       3.2060      0.75212
      8       4.2278     -0.00000
      9       5.1265     -0.00000
     10       5.6158     -0.00000
     11       7.1764     -0.00000
     12       7.5062     -0.00000
     13       8.0411     -0.00000
     14       8.5118     -0.00000
     15       9.0356      0.00000
     16       9.6380      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6403      1.00000
      2      -6.7009      1.00000
      3      -5.3159      1.00000
      4      -3.4346      1.00000
      5      -0.9722      1.00000
      6       1.6264      1.00000
      7       3.2060      0.75212
      8       4.2278     -0.00000
      9       5.1265     -0.00000
     10       5.6158     -0.00000
     11       7.1764     -0.00000
     12       7.5062     -0.00000
     13       8.0411     -0.00000
     14       8.5118     -0.00000
     15       9.0356      0.00000
     16       9.6380      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6403      1.00000
      2      -6.7009      1.00000
      3      -5.3159      1.00000
      4      -3.4346      1.00000
      5      -0.9722      1.00000
      6       1.6264      1.00000
      7       3.2060      0.75212
      8       4.2278     -0.00000
      9       5.1265     -0.00000
     10       5.6158     -0.00000
     11       7.1764     -0.00000
     12       7.5062     -0.00000
     13       8.0411     -0.00000
     14       8.5118     -0.00000
     15       9.0356      0.00000
     16       9.6386      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6403      1.00000
      2      -6.7009      1.00000
      3      -5.3159      1.00000
      4      -3.4346      1.00000
      5      -0.9722      1.00000
      6       1.6264      1.00000
      7       3.2060      0.75212
      8       4.2278     -0.00000
      9       5.1265     -0.00000
     10       5.6158     -0.00000
     11       7.1764     -0.00000
     12       7.5062     -0.00000
     13       8.0411     -0.00000
     14       8.5118     -0.00000
     15       9.0356      0.00000
     16       9.6390      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6487      1.00000
      2      -4.7045      1.00000
      3      -3.3174      1.00000
      4      -1.4730      1.00000
      5      -0.2258      1.00000
      6       0.4735      1.00000
      7       1.3361      1.00000
      8       2.4215      1.00000
      9       3.7928     -0.00067
     10       4.1120     -0.00000
     11       6.2522     -0.00000
     12       6.7089     -0.00000
     13       7.7269     -0.00000
     14       8.4613     -0.00000
     15       8.9354      0.00000
     16       9.6570      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6487      1.00000
      2      -4.7045      1.00000
      3      -3.3174      1.00000
      4      -1.4730      1.00000
      5      -0.2258      1.00000
      6       0.4735      1.00000
      7       1.3361      1.00000
      8       2.4215      1.00000
      9       3.7928     -0.00067
     10       4.1120     -0.00000
     11       6.2522     -0.00000
     12       6.7089     -0.00000
     13       7.7268     -0.00000
     14       8.4588     -0.00000
     15       9.0043      0.00000
     16       9.7080      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6487      1.00000
      2      -4.7045      1.00000
      3      -3.3175      1.00000
      4      -1.4730      1.00000
      5      -0.2258      1.00000
      6       0.4735      1.00000
      7       1.3361      1.00000
      8       2.4215      1.00000
      9       3.7928     -0.00067
     10       4.1120     -0.00000
     11       6.2522     -0.00000
     12       6.7089     -0.00000
     13       7.7269     -0.00000
     14       8.4587     -0.00000
     15       8.9333      0.00000
     16       9.4065      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6487      1.00000
      2      -4.7045      1.00000
      3      -3.3174      1.00000
      4      -1.4730      1.00000
      5      -0.2258      1.00000
      6       0.4735      1.00000
      7       1.3361      1.00000
      8       2.4215      1.00000
      9       3.7928     -0.00067
     10       4.1120     -0.00000
     11       6.2522     -0.00000
     12       6.7089     -0.00000
     13       7.7269     -0.00000
     14       8.4590     -0.00000
     15       8.9333      0.00000
     16       9.5425      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6487      1.00000
      2      -4.7045      1.00000
      3      -3.3175      1.00000
      4      -1.4730      1.00000
      5      -0.2258      1.00000
      6       0.4735      1.00000
      7       1.3361      1.00000
      8       2.4215      1.00000
      9       3.7928     -0.00067
     10       4.1120     -0.00000
     11       6.2522     -0.00000
     12       6.7089     -0.00000
     13       7.7269     -0.00000
     14       8.4587     -0.00000
     15       8.9337      0.00000
     16       9.4411      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6487      1.00000
      2      -4.7045      1.00000
      3      -3.3174      1.00000
      4      -1.4730      1.00000
      5      -0.2258      1.00000
      6       0.4735      1.00000
      7       1.3361      1.00000
      8       2.4215      1.00000
      9       3.7928     -0.00067
     10       4.1120     -0.00000
     11       6.2522     -0.00000
     12       6.7089     -0.00000
     13       7.7269     -0.00000
     14       8.4587     -0.00000
     15       8.9333      0.00000
     16       9.4014      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1706      1.00000
      2      -3.1411      1.00000
      3      -2.2261      1.00000
      4      -2.2137      1.00000
      5      -1.0759      1.00000
      6      -0.6806      1.00000
      7       0.8417      1.00000
      8       1.6004      1.00000
      9       3.5862     -0.02367
     10       3.7345     -0.00241
     11       5.8347     -0.00000
     12       6.2194     -0.00000
     13       7.3978     -0.00000
     14       8.1800     -0.00000
     15       9.0012      0.00000
     16       9.2988      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1706      1.00000
      2      -3.1411      1.00000
      3      -2.2261      1.00000
      4      -2.2137      1.00000
      5      -1.0759      1.00000
      6      -0.6806      1.00000
      7       0.8417      1.00000
      8       1.6004      1.00000
      9       3.5862     -0.02367
     10       3.7345     -0.00241
     11       5.8347     -0.00000
     12       6.2194     -0.00000
     13       7.3978     -0.00000
     14       8.1800     -0.00000
     15       9.0011      0.00000
     16       9.2900      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1706      1.00000
      2      -3.1411      1.00000
      3      -2.2261      1.00000
      4      -2.2137      1.00000
      5      -1.0759      1.00000
      6      -0.6806      1.00000
      7       0.8417      1.00000
      8       1.6004      1.00000
      9       3.5862     -0.02367
     10       3.7345     -0.00241
     11       5.8347     -0.00000
     12       6.2194     -0.00000
     13       7.3978     -0.00000
     14       8.1800     -0.00000
     15       9.0011      0.00000
     16       9.2923      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8886      1.00000
      2      -6.9502      1.00000
      3      -5.5662      1.00000
      4      -3.6846      1.00000
      5      -1.2155      1.00000
      6       1.4363      1.00000
      7       4.3276     -0.00000
      8       5.4862     -0.00000
      9       5.8755     -0.00000
     10       6.5000     -0.00000
     11       6.7968     -0.00000
     12       7.3101     -0.00000
     13       7.7830     -0.00000
     14       7.8900     -0.00000
     15       8.0283     -0.00000
     16       9.4394      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8886      1.00000
      2      -6.9502      1.00000
      3      -5.5662      1.00000
      4      -3.6846      1.00000
      5      -1.2155      1.00000
      6       1.4363      1.00000
      7       4.3276     -0.00000
      8       5.4862     -0.00000
      9       5.8755     -0.00000
     10       6.5000     -0.00000
     11       6.7968     -0.00000
     12       7.3101     -0.00000
     13       7.7830     -0.00000
     14       7.8900     -0.00000
     15       8.0283     -0.00000
     16       9.5062      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8886      1.00000
      2      -6.9502      1.00000
      3      -5.5662      1.00000
      4      -3.6846      1.00000
      5      -1.2155      1.00000
      6       1.4363      1.00000
      7       4.3276     -0.00000
      8       5.4862     -0.00000
      9       5.8755     -0.00000
     10       6.5000     -0.00000
     11       6.7968     -0.00000
     12       7.3101     -0.00000
     13       7.7830     -0.00000
     14       7.8900     -0.00000
     15       8.0283     -0.00000
     16       9.4420      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1463      1.00000
      2      -5.2040      1.00000
      3      -3.8151      1.00000
      4      -1.9479      1.00000
      5       0.4336      1.00000
      6       1.9446      1.00000
      7       2.7855      1.00167
      8       3.5248     -0.03501
      9       4.4462     -0.00000
     10       4.6332     -0.00000
     11       5.5016     -0.00000
     12       6.0792     -0.00000
     13       6.6422     -0.00000
     14       7.1715     -0.00000
     15       8.4716     -0.00000
     16       8.8447      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1463      1.00000
      2      -5.2040      1.00000
      3      -3.8151      1.00000
      4      -1.9479      1.00000
      5       0.4336      1.00000
      6       1.9446      1.00000
      7       2.7855      1.00167
      8       3.5248     -0.03501
      9       4.4462     -0.00000
     10       4.6332     -0.00000
     11       5.5016     -0.00000
     12       6.0792     -0.00000
     13       6.6422     -0.00000
     14       7.1715     -0.00000
     15       8.4675     -0.00000
     16       8.8406      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1463      1.00000
      2      -5.2040      1.00000
      3      -3.8151      1.00000
      4      -1.9479      1.00000
      5       0.4336      1.00000
      6       1.9446      1.00000
      7       2.7855      1.00167
      8       3.5248     -0.03501
      9       4.4462     -0.00000
     10       4.6332     -0.00000
     11       5.5016     -0.00000
     12       6.0792     -0.00000
     13       6.6422     -0.00000
     14       7.1715     -0.00000
     15       8.4637     -0.00000
     16       8.8267      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1463      1.00000
      2      -5.2040      1.00000
      3      -3.8151      1.00000
      4      -1.9479      1.00000
      5       0.4336      1.00000
      6       1.9446      1.00000
      7       2.7855      1.00167
      8       3.5248     -0.03501
      9       4.4462     -0.00000
     10       4.6332     -0.00000
     11       5.5016     -0.00000
     12       6.0792     -0.00000
     13       6.6422     -0.00000
     14       7.1715     -0.00000
     15       8.4677     -0.00000
     16       8.8357      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1463      1.00000
      2      -5.2040      1.00000
      3      -3.8151      1.00000
      4      -1.9479      1.00000
      5       0.4336      1.00000
      6       1.9446      1.00000
      7       2.7855      1.00167
      8       3.5248     -0.03501
      9       4.4462     -0.00000
     10       4.6332     -0.00000
     11       5.5016     -0.00000
     12       6.0792     -0.00000
     13       6.6422     -0.00000
     14       7.1715     -0.00000
     15       8.4639     -0.00000
     16       8.8515      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1463      1.00000
      2      -5.2040      1.00000
      3      -3.8151      1.00000
      4      -1.9479      1.00000
      5       0.4336      1.00000
      6       1.9446      1.00000
      7       2.7855      1.00167
      8       3.5248     -0.03501
      9       4.4462     -0.00000
     10       4.6331     -0.00000
     11       5.5016     -0.00000
     12       6.0792     -0.00000
     13       6.6422     -0.00000
     14       7.1715     -0.00000
     15       8.5570     -0.00000
     16       9.0696      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8996      1.00000
      2      -2.9594      1.00000
      3      -1.5912      1.00000
      4      -1.1674      1.00000
      5      -0.3320      1.00000
      6       0.2004      1.00000
      7       1.3167      1.00000
      8       2.8112      1.00284
      9       3.1883      0.81234
     10       4.1129     -0.00000
     11       4.8268     -0.00000
     12       5.6177     -0.00000
     13       5.8907     -0.00000
     14       6.7874     -0.00000
     15       7.9222     -0.00000
     16       8.3087     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8996      1.00000
      2      -2.9594      1.00000
      3      -1.5912      1.00000
      4      -1.1674      1.00000
      5      -0.3320      1.00000
      6       0.2004      1.00000
      7       1.3167      1.00000
      8       2.8112      1.00284
      9       3.1883      0.81234
     10       4.1129     -0.00000
     11       4.8268     -0.00000
     12       5.6177     -0.00000
     13       5.8907     -0.00000
     14       6.7874     -0.00000
     15       7.9216     -0.00000
     16       8.3456     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8996      1.00000
      2      -2.9594      1.00000
      3      -1.5912      1.00000
      4      -1.1674      1.00000
      5      -0.3320      1.00000
      6       0.2004      1.00000
      7       1.3167      1.00000
      8       2.8112      1.00284
      9       3.1883      0.81235
     10       4.1129     -0.00000
     11       4.8268     -0.00000
     12       5.6177     -0.00000
     13       5.8907     -0.00000
     14       6.7874     -0.00000
     15       7.9211     -0.00000
     16       8.3744     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8996      1.00000
      2      -2.9594      1.00000
      3      -1.5912      1.00000
      4      -1.1674      1.00000
      5      -0.3320      1.00000
      6       0.2004      1.00000
      7       1.3167      1.00000
      8       2.8112      1.00284
      9       3.1883      0.81234
     10       4.1129     -0.00000
     11       4.8268     -0.00000
     12       5.6177     -0.00000
     13       5.8907     -0.00000
     14       6.7874     -0.00000
     15       7.9214     -0.00000
     16       8.3267     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8996      1.00000
      2      -2.9594      1.00000
      3      -1.5912      1.00000
      4      -1.1674      1.00000
      5      -0.3320      1.00000
      6       0.2004      1.00000
      7       1.3167      1.00000
      8       2.8112      1.00284
      9       3.1883      0.81235
     10       4.1129     -0.00000
     11       4.8268     -0.00000
     12       5.6177     -0.00000
     13       5.8907     -0.00000
     14       6.7874     -0.00000
     15       7.9231     -0.00000
     16       8.2889     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8996      1.00000
      2      -2.9594      1.00000
      3      -1.5912      1.00000
      4      -1.1674      1.00000
      5      -0.3320      1.00000
      6       0.2004      1.00000
      7       1.3167      1.00000
      8       2.8112      1.00284
      9       3.1883      0.81234
     10       4.1129     -0.00000
     11       4.8268     -0.00000
     12       5.6177     -0.00000
     13       5.8907     -0.00000
     14       6.7874     -0.00000
     15       7.9216     -0.00000
     16       8.3953     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1476      1.00000
      2      -3.2074      1.00000
      3      -1.8273      1.00000
      4      -0.0418      1.00000
      5       1.2450      1.00000
      6       1.2561      1.00000
      7       1.7576      1.00000
      8       2.1823      1.00000
      9       2.9219      1.01711
     10       3.4445     -0.00697
     11       4.2075     -0.00000
     12       5.3055     -0.00000
     13       5.3720     -0.00000
     14       6.0360     -0.00000
     15       7.8655     -0.00000
     16       7.9623     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1476      1.00000
      2      -3.2074      1.00000
      3      -1.8273      1.00000
      4      -0.0418      1.00000
      5       1.2450      1.00000
      6       1.2561      1.00000
      7       1.7576      1.00000
      8       2.1823      1.00000
      9       2.9219      1.01711
     10       3.4445     -0.00697
     11       4.2075     -0.00000
     12       5.3055     -0.00000
     13       5.3720     -0.00000
     14       6.0360     -0.00000
     15       7.8630     -0.00000
     16       7.9153     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1476      1.00000
      2      -3.2074      1.00000
      3      -1.8273      1.00000
      4      -0.0418      1.00000
      5       1.2450      1.00000
      6       1.2561      1.00000
      7       1.7576      1.00000
      8       2.1823      1.00000
      9       2.9219      1.01711
     10       3.4445     -0.00698
     11       4.2075     -0.00000
     12       5.3055     -0.00000
     13       5.3720     -0.00000
     14       6.0360     -0.00000
     15       7.8693     -0.00000
     16       7.9155     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6703      1.00000
      2      -1.6381      1.00000
      3      -0.7526      1.00000
      4      -0.7246      1.00000
      5       0.3741      1.00000
      6       0.7451      1.00000
      7       1.0449      1.00000
      8       1.7838      1.00000
      9       2.3350      1.00000
     10       2.6000      1.00001
     11       3.9188     -0.00002
     12       5.2055     -0.00000
     13       5.4269     -0.00000
     14       5.6173     -0.00000
     15       7.3055     -0.00000
     16       7.6321     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6703      1.00000
      2      -1.6381      1.00000
      3      -0.7526      1.00000
      4      -0.7246      1.00000
      5       0.3741      1.00000
      6       0.7451      1.00000
      7       1.0449      1.00000
      8       1.7838      1.00000
      9       2.3350      1.00000
     10       2.6000      1.00001
     11       3.9188     -0.00002
     12       5.2055     -0.00000
     13       5.4269     -0.00000
     14       5.6173     -0.00000
     15       7.3062     -0.00000
     16       7.6735     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6703      1.00000
      2      -1.6381      1.00000
      3      -0.7526      1.00000
      4      -0.7246      1.00000
      5       0.3741      1.00000
      6       0.7451      1.00000
      7       1.0449      1.00000
      8       1.7838      1.00000
      9       2.3350      1.00000
     10       2.6000      1.00001
     11       3.9188     -0.00002
     12       5.2055     -0.00000
     13       5.4269     -0.00000
     14       5.6173     -0.00000
     15       7.3054     -0.00000
     16       7.6479     -0.00000
 Fermi energy:         3.2687046784

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8647      1.00000
      2      -9.9338      1.00000
      3      -8.5649      1.00000
      4      -6.6951      1.00000
      5      -4.2540      1.00000
      6      -1.5046      1.00000
      7       1.7478      1.00000
      8       4.6689     -0.00000
      9       5.3564     -0.00000
     10       7.9089     -0.00000
     11       8.0025     -0.00000
     12      11.8872      0.00000
     13      12.2024      0.00000
     14      16.0828      0.00000
     15      16.1153      0.00000
     16      16.2963      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6169      1.00000
      2      -9.6855      1.00000
      3      -8.3153      1.00000
      4      -6.4437      1.00000
      5      -3.9973      1.00000
      6      -1.2537      1.00000
      7       2.0021      1.00000
      8       4.8869     -0.00000
      9       5.5641     -0.00000
     10       8.1084     -0.00000
     11       8.1982     -0.00000
     12      12.0258      0.00000
     13      12.3039      0.00000
     14      12.8424      0.00000
     15      13.6090      0.00000
     16      14.2940      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6169      1.00000
      2      -9.6855      1.00000
      3      -8.3153      1.00000
      4      -6.4437      1.00000
      5      -3.9973      1.00000
      6      -1.2537      1.00000
      7       2.0021      1.00000
      8       4.8869     -0.00000
      9       5.5641     -0.00000
     10       8.1084     -0.00000
     11       8.1982     -0.00000
     12      12.0258      0.00000
     13      12.3039      0.00000
     14      12.8424      0.00000
     15      13.6089      0.00000
     16      14.2161      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6169      1.00000
      2      -9.6855      1.00000
      3      -8.3153      1.00000
      4      -6.4437      1.00000
      5      -3.9973      1.00000
      6      -1.2537      1.00000
      7       2.0021      1.00000
      8       4.8869     -0.00000
      9       5.5641     -0.00000
     10       8.1084     -0.00000
     11       8.1982     -0.00000
     12      12.0258      0.00000
     13      12.3039      0.00000
     14      12.8424      0.00000
     15      13.6090      0.00000
     16      14.2379      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8736      1.00000
      2      -8.9404      1.00000
      3      -7.5663      1.00000
      4      -5.6899      1.00000
      5      -3.2300      1.00000
      6      -0.5045      1.00000
      7       2.7384      1.00057
      8       5.5118     -0.00000
      9       6.1781     -0.00000
     10       8.3963     -0.00000
     11       8.7445      0.00000
     12       9.2863      0.00000
     13       9.7391      0.00000
     14      10.8150      0.00000
     15      12.2906      0.00000
     16      12.6522      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8736      1.00000
      2      -8.9404      1.00000
      3      -7.5663      1.00000
      4      -5.6899      1.00000
      5      -3.2300      1.00000
      6      -0.5045      1.00000
      7       2.7384      1.00057
      8       5.5118     -0.00000
      9       6.1781     -0.00000
     10       8.3963     -0.00000
     11       8.7445      0.00000
     12       9.2863      0.00000
     13       9.7391      0.00000
     14      10.8150      0.00000
     15      12.2889      0.00000
     16      12.6300      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8736      1.00000
      2      -8.9404      1.00000
      3      -7.5663      1.00000
      4      -5.6899      1.00000
      5      -3.2300      1.00000
      6      -0.5045      1.00000
      7       2.7384      1.00057
      8       5.5118     -0.00000
      9       6.1781     -0.00000
     10       8.3963     -0.00000
     11       8.7445      0.00000
     12       9.2863      0.00000
     13       9.7391      0.00000
     14      10.8150      0.00000
     15      12.2890      0.00000
     16      12.6295      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6338      1.00000
      2      -7.6971      1.00000
      3      -6.3166      1.00000
      4      -4.4350      1.00000
      5      -1.9638      1.00000
      6       0.7185      1.00000
      7       3.7502     -0.00174
      8       5.0363     -0.00000
      9       5.9720     -0.00000
     10       6.7163     -0.00000
     11       7.1842     -0.00000
     12       7.3337     -0.00000
     13       8.8193      0.00000
     14       9.7185      0.00000
     15       9.9629      0.00000
     16      10.8699      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6338      1.00000
      2      -7.6971      1.00000
      3      -6.3166      1.00000
      4      -4.4350      1.00000
      5      -1.9638      1.00000
      6       0.7185      1.00000
      7       3.7502     -0.00174
      8       5.0363     -0.00000
      9       5.9720     -0.00000
     10       6.7163     -0.00000
     11       7.1842     -0.00000
     12       7.3337     -0.00000
     13       8.8193      0.00000
     14       9.7185      0.00000
     15       9.9629      0.00000
     16      10.8697      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6338      1.00000
      2      -7.6971      1.00000
      3      -6.3166      1.00000
      4      -4.4350      1.00000
      5      -1.9638      1.00000
      6       0.7185      1.00000
      7       3.7502     -0.00174
      8       5.0363     -0.00000
      9       5.9720     -0.00000
     10       6.7163     -0.00000
     11       7.1842     -0.00000
     12       7.3337     -0.00000
     13       8.8193      0.00000
     14       9.7185      0.00000
     15       9.9629      0.00000
     16      10.8697      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8946      1.00000
      2      -5.9526      1.00000
      3      -4.5654      1.00000
      4      -2.6891      1.00000
      5      -0.2807      1.00000
      6       1.2182      1.00000
      7       2.1070      1.00000
      8       2.8687      1.00801
      9       3.7832     -0.00084
     10       5.4807     -0.00000
     11       5.7077     -0.00000
     12       7.7225     -0.00000
     13       8.1974     -0.00000
     14       8.6822     -0.00000
     15       9.9683      0.00000
     16      10.9070      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8946      1.00000
      2      -5.9526      1.00000
      3      -4.5654      1.00000
      4      -2.6891      1.00000
      5      -0.2807      1.00000
      6       1.2182      1.00000
      7       2.1070      1.00000
      8       2.8687      1.00801
      9       3.7832     -0.00084
     10       5.4807     -0.00000
     11       5.7077     -0.00000
     12       7.7225     -0.00000
     13       8.1974     -0.00000
     14       8.6822     -0.00000
     15       9.9683      0.00000
     16      10.9225      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8946      1.00000
      2      -5.9526      1.00000
      3      -4.5654      1.00000
      4      -2.6891      1.00000
      5      -0.2807      1.00000
      6       1.2182      1.00000
      7       2.1070      1.00000
      8       2.8687      1.00801
      9       3.7832     -0.00084
     10       5.4807     -0.00000
     11       5.7077     -0.00000
     12       7.7225     -0.00000
     13       8.1974     -0.00000
     14       8.6822     -0.00000
     15       9.9683      0.00000
     16      10.9449      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6521      1.00000
      2      -3.7070      1.00000
      3      -2.3334      1.00000
      4      -1.9189      1.00000
      5      -1.0645      1.00000
      6      -0.5167      1.00000
      7       0.5903      1.00000
      8       2.1868      1.00000
      9       2.5973      1.00001
     10       4.6604     -0.00000
     11       4.8766     -0.00000
     12       7.1643     -0.00000
     13       7.6315     -0.00000
     14       9.7796      0.00000
     15       9.9929      0.00000
     16      10.5018      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6521      1.00000
      2      -3.7070      1.00000
      3      -2.3334      1.00000
      4      -1.9189      1.00000
      5      -1.0645      1.00000
      6      -0.5167      1.00000
      7       0.5903      1.00000
      8       2.1868      1.00000
      9       2.5973      1.00001
     10       4.6604     -0.00000
     11       4.8766     -0.00000
     12       7.1643     -0.00000
     13       7.6315     -0.00000
     14       9.7827      0.00000
     15       9.9970      0.00000
     16      10.4611      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6521      1.00000
      2      -3.7070      1.00000
      3      -2.3334      1.00000
      4      -1.9189      1.00000
      5      -1.0645      1.00000
      6      -0.5167      1.00000
      7       0.5903      1.00000
      8       2.1868      1.00000
      9       2.5973      1.00001
     10       4.6604     -0.00000
     11       4.8766     -0.00000
     12       7.1643     -0.00000
     13       7.6315     -0.00000
     14       9.7797      0.00000
     15       9.9906      0.00000
     16      10.5038      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1214      1.00000
      2      -9.1888      1.00000
      3      -7.8160      1.00000
      4      -5.9411      1.00000
      5      -3.4853      1.00000
      6      -0.7534      1.00000
      7       2.4983      1.00000
      8       5.3121     -0.00000
      9       5.9761     -0.00000
     10       8.4884     -0.00000
     11       8.5526     -0.00000
     12      11.0042      0.00000
     13      11.0398      0.00000
     14      11.5423      0.00000
     15      11.6936      0.00000
     16      12.5689      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1214      1.00000
      2      -9.1888      1.00000
      3      -7.8160      1.00000
      4      -5.9411      1.00000
      5      -3.4853      1.00000
      6      -0.7534      1.00000
      7       2.4983      1.00000
      8       5.3121     -0.00000
      9       5.9761     -0.00000
     10       8.4884     -0.00000
     11       8.5526     -0.00000
     12      11.0042      0.00000
     13      11.0397      0.00000
     14      11.5425      0.00000
     15      11.6920      0.00000
     16      12.5773      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1214      1.00000
      2      -9.1888      1.00000
      3      -7.8160      1.00000
      4      -5.9411      1.00000
      5      -3.4853      1.00000
      6      -0.7534      1.00000
      7       2.4983      1.00000
      8       5.3121     -0.00000
      9       5.9761     -0.00000
     10       8.4884     -0.00000
     11       8.5526     -0.00000
     12      11.0042      0.00000
     13      11.0397      0.00000
     14      11.5421      0.00000
     15      11.6929      0.00000
     16      12.5510      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1299      1.00000
      2      -8.1947      1.00000
      3      -6.8167      1.00000
      4      -4.9368      1.00000
      5      -2.4679      1.00000
      6       0.2367      1.00000
      7       3.4262      0.01335
      8       6.0039     -0.00000
      9       6.7263     -0.00000
     10       7.3066     -0.00000
     11       7.9221     -0.00000
     12       8.9733      0.00000
     13       9.1712      0.00000
     14       9.5892      0.00000
     15       9.8193      0.00000
     16      10.2735      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1299      1.00000
      2      -8.1947      1.00000
      3      -6.8167      1.00000
      4      -4.9368      1.00000
      5      -2.4679      1.00000
      6       0.2367      1.00000
      7       3.4262      0.01335
      8       6.0039     -0.00000
      9       6.7263     -0.00000
     10       7.3066     -0.00000
     11       7.9221     -0.00000
     12       8.9733      0.00000
     13       9.1713      0.00000
     14       9.5892      0.00000
     15       9.8193      0.00000
     16      10.2733      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1299      1.00000
      2      -8.1947      1.00000
      3      -6.8167      1.00000
      4      -4.9368      1.00000
      5      -2.4679      1.00000
      6       0.2367      1.00000
      7       3.4262      0.01335
      8       6.0039     -0.00000
      9       6.7263     -0.00000
     10       7.3066     -0.00000
     11       7.9221     -0.00000
     12       8.9733      0.00000
     13       9.1712      0.00000
     14       9.5892      0.00000
     15       9.8193      0.00000
     16      10.2666      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1299      1.00000
      2      -8.1947      1.00000
      3      -6.8167      1.00000
      4      -4.9368      1.00000
      5      -2.4679      1.00000
      6       0.2367      1.00000
      7       3.4262      0.01335
      8       6.0039     -0.00000
      9       6.7263     -0.00000
     10       7.3066     -0.00000
     11       7.9221     -0.00000
     12       8.9733      0.00000
     13       9.1712      0.00000
     14       9.5892      0.00000
     15       9.8193      0.00000
     16      10.2655      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1299      1.00000
      2      -8.1947      1.00000
      3      -6.8167      1.00000
      4      -4.9368      1.00000
      5      -2.4679      1.00000
      6       0.2367      1.00000
      7       3.4262      0.01335
      8       6.0039     -0.00000
      9       6.7263     -0.00000
     10       7.3066     -0.00000
     11       7.9221     -0.00000
     12       8.9733      0.00000
     13       9.1712      0.00000
     14       9.5892      0.00000
     15       9.8193      0.00000
     16      10.2650      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1299      1.00000
      2      -8.1947      1.00000
      3      -6.8167      1.00000
      4      -4.9368      1.00000
      5      -2.4679      1.00000
      6       0.2367      1.00000
      7       3.4262      0.01335
      8       6.0039     -0.00000
      9       6.7263     -0.00000
     10       7.3066     -0.00000
     11       7.9221     -0.00000
     12       8.9733      0.00000
     13       9.1712      0.00000
     14       9.5892      0.00000
     15       9.8193      0.00000
     16      10.2653      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6403      1.00000
      2      -6.7009      1.00000
      3      -5.3159      1.00000
      4      -3.4346      1.00000
      5      -0.9722      1.00000
      6       1.6264      1.00000
      7       3.2060      0.75212
      8       4.2278     -0.00000
      9       5.1265     -0.00000
     10       5.6158     -0.00000
     11       7.1764     -0.00000
     12       7.5062     -0.00000
     13       8.0411     -0.00000
     14       8.5118     -0.00000
     15       9.0356      0.00000
     16       9.6380      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6403      1.00000
      2      -6.7009      1.00000
      3      -5.3159      1.00000
      4      -3.4346      1.00000
      5      -0.9722      1.00000
      6       1.6264      1.00000
      7       3.2060      0.75212
      8       4.2278     -0.00000
      9       5.1265     -0.00000
     10       5.6158     -0.00000
     11       7.1764     -0.00000
     12       7.5062     -0.00000
     13       8.0411     -0.00000
     14       8.5118     -0.00000
     15       9.0356      0.00000
     16       9.6409      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6403      1.00000
      2      -6.7009      1.00000
      3      -5.3159      1.00000
      4      -3.4346      1.00000
      5      -0.9722      1.00000
      6       1.6264      1.00000
      7       3.2060      0.75212
      8       4.2278     -0.00000
      9       5.1265     -0.00000
     10       5.6158     -0.00000
     11       7.1764     -0.00000
     12       7.5062     -0.00000
     13       8.0411     -0.00000
     14       8.5118     -0.00000
     15       9.0356      0.00000
     16       9.6380      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6403      1.00000
      2      -6.7009      1.00000
      3      -5.3159      1.00000
      4      -3.4346      1.00000
      5      -0.9722      1.00000
      6       1.6264      1.00000
      7       3.2060      0.75212
      8       4.2278     -0.00000
      9       5.1265     -0.00000
     10       5.6158     -0.00000
     11       7.1764     -0.00000
     12       7.5062     -0.00000
     13       8.0411     -0.00000
     14       8.5118     -0.00000
     15       9.0356      0.00000
     16       9.6384      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6403      1.00000
      2      -6.7009      1.00000
      3      -5.3159      1.00000
      4      -3.4346      1.00000
      5      -0.9722      1.00000
      6       1.6264      1.00000
      7       3.2060      0.75212
      8       4.2278     -0.00000
      9       5.1265     -0.00000
     10       5.6158     -0.00000
     11       7.1764     -0.00000
     12       7.5062     -0.00000
     13       8.0411     -0.00000
     14       8.5118     -0.00000
     15       9.0356      0.00000
     16       9.6381      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6403      1.00000
      2      -6.7009      1.00000
      3      -5.3159      1.00000
      4      -3.4346      1.00000
      5      -0.9722      1.00000
      6       1.6264      1.00000
      7       3.2060      0.75212
      8       4.2278     -0.00000
      9       5.1265     -0.00000
     10       5.6158     -0.00000
     11       7.1764     -0.00000
     12       7.5062     -0.00000
     13       8.0411     -0.00000
     14       8.5118     -0.00000
     15       9.0356      0.00000
     16       9.6384      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6487      1.00000
      2      -4.7045      1.00000
      3      -3.3175      1.00000
      4      -1.4730      1.00000
      5      -0.2258      1.00000
      6       0.4735      1.00000
      7       1.3361      1.00000
      8       2.4215      1.00000
      9       3.7928     -0.00067
     10       4.1120     -0.00000
     11       6.2522     -0.00000
     12       6.7089     -0.00000
     13       7.7269     -0.00000
     14       8.4588     -0.00000
     15       8.9336      0.00000
     16       9.4454      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6487      1.00000
      2      -4.7045      1.00000
      3      -3.3175      1.00000
      4      -1.4730      1.00000
      5      -0.2258      1.00000
      6       0.4735      1.00000
      7       1.3361      1.00000
      8       2.4215      1.00000
      9       3.7928     -0.00067
     10       4.1120     -0.00000
     11       6.2522     -0.00000
     12       6.7089     -0.00000
     13       7.7269     -0.00000
     14       8.4591     -0.00000
     15       8.9361      0.00000
     16       9.6724      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6487      1.00000
      2      -4.7045      1.00000
      3      -3.3175      1.00000
      4      -1.4730      1.00000
      5      -0.2258      1.00000
      6       0.4735      1.00000
      7       1.3361      1.00000
      8       2.4215      1.00000
      9       3.7928     -0.00067
     10       4.1120     -0.00000
     11       6.2522     -0.00000
     12       6.7089     -0.00000
     13       7.7269     -0.00000
     14       8.4587     -0.00000
     15       8.9333      0.00000
     16       9.4055      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6487      1.00000
      2      -4.7045      1.00000
      3      -3.3175      1.00000
      4      -1.4730      1.00000
      5      -0.2258      1.00000
      6       0.4735      1.00000
      7       1.3361      1.00000
      8       2.4215      1.00000
      9       3.7928     -0.00067
     10       4.1120     -0.00000
     11       6.2522     -0.00000
     12       6.7089     -0.00000
     13       7.7269     -0.00000
     14       8.4587     -0.00000
     15       8.9334      0.00000
     16       9.4013      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6487      1.00000
      2      -4.7045      1.00000
      3      -3.3175      1.00000
      4      -1.4730      1.00000
      5      -0.2258      1.00000
      6       0.4735      1.00000
      7       1.3361      1.00000
      8       2.4215      1.00000
      9       3.7928     -0.00067
     10       4.1120     -0.00000
     11       6.2522     -0.00000
     12       6.7089     -0.00000
     13       7.7269     -0.00000
     14       8.4587     -0.00000
     15       8.9334      0.00000
     16       9.4409      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6487      1.00000
      2      -4.7045      1.00000
      3      -3.3175      1.00000
      4      -1.4730      1.00000
      5      -0.2258      1.00000
      6       0.4735      1.00000
      7       1.3361      1.00000
      8       2.4215      1.00000
      9       3.7928     -0.00067
     10       4.1120     -0.00000
     11       6.2522     -0.00000
     12       6.7089     -0.00000
     13       7.7269     -0.00000
     14       8.4588     -0.00000
     15       8.9335      0.00000
     16       9.6520      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1706      1.00000
      2      -3.1411      1.00000
      3      -2.2261      1.00000
      4      -2.2137      1.00000
      5      -1.0759      1.00000
      6      -0.6806      1.00000
      7       0.8417      1.00000
      8       1.6004      1.00000
      9       3.5862     -0.02367
     10       3.7345     -0.00241
     11       5.8347     -0.00000
     12       6.2194     -0.00000
     13       7.3978     -0.00000
     14       8.1800     -0.00000
     15       9.0012      0.00000
     16       9.2907      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1706      1.00000
      2      -3.1411      1.00000
      3      -2.2261      1.00000
      4      -2.2137      1.00000
      5      -1.0759      1.00000
      6      -0.6806      1.00000
      7       0.8417      1.00000
      8       1.6004      1.00000
      9       3.5862     -0.02367
     10       3.7345     -0.00241
     11       5.8347     -0.00000
     12       6.2194     -0.00000
     13       7.3978     -0.00000
     14       8.1800     -0.00000
     15       9.0011      0.00000
     16       9.2905      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1706      1.00000
      2      -3.1411      1.00000
      3      -2.2261      1.00000
      4      -2.2137      1.00000
      5      -1.0759      1.00000
      6      -0.6806      1.00000
      7       0.8417      1.00000
      8       1.6004      1.00000
      9       3.5862     -0.02367
     10       3.7345     -0.00241
     11       5.8347     -0.00000
     12       6.2194     -0.00000
     13       7.3978     -0.00000
     14       8.1800     -0.00000
     15       9.0011      0.00000
     16       9.2897      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8886      1.00000
      2      -6.9502      1.00000
      3      -5.5662      1.00000
      4      -3.6846      1.00000
      5      -1.2155      1.00000
      6       1.4363      1.00000
      7       4.3276     -0.00000
      8       5.4862     -0.00000
      9       5.8755     -0.00000
     10       6.5000     -0.00000
     11       6.7968     -0.00000
     12       7.3101     -0.00000
     13       7.7830     -0.00000
     14       7.8900     -0.00000
     15       8.0283     -0.00000
     16       9.6636      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8886      1.00000
      2      -6.9502      1.00000
      3      -5.5662      1.00000
      4      -3.6846      1.00000
      5      -1.2155      1.00000
      6       1.4363      1.00000
      7       4.3276     -0.00000
      8       5.4862     -0.00000
      9       5.8755     -0.00000
     10       6.5000     -0.00000
     11       6.7968     -0.00000
     12       7.3101     -0.00000
     13       7.7830     -0.00000
     14       7.8900     -0.00000
     15       8.0283     -0.00000
     16       9.6299      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8886      1.00000
      2      -6.9502      1.00000
      3      -5.5662      1.00000
      4      -3.6846      1.00000
      5      -1.2155      1.00000
      6       1.4363      1.00000
      7       4.3276     -0.00000
      8       5.4862     -0.00000
      9       5.8755     -0.00000
     10       6.5000     -0.00000
     11       6.7968     -0.00000
     12       7.3101     -0.00000
     13       7.7830     -0.00000
     14       7.8900     -0.00000
     15       8.0283     -0.00000
     16       9.4487      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1463      1.00000
      2      -5.2040      1.00000
      3      -3.8151      1.00000
      4      -1.9479      1.00000
      5       0.4336      1.00000
      6       1.9446      1.00000
      7       2.7855      1.00167
      8       3.5248     -0.03501
      9       4.4462     -0.00000
     10       4.6332     -0.00000
     11       5.5016     -0.00000
     12       6.0792     -0.00000
     13       6.6422     -0.00000
     14       7.1715     -0.00000
     15       8.4631     -0.00000
     16       8.8324      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1463      1.00000
      2      -5.2040      1.00000
      3      -3.8151      1.00000
      4      -1.9479      1.00000
      5       0.4336      1.00000
      6       1.9446      1.00000
      7       2.7855      1.00167
      8       3.5248     -0.03501
      9       4.4462     -0.00000
     10       4.6331     -0.00000
     11       5.5016     -0.00000
     12       6.0792     -0.00000
     13       6.6422     -0.00000
     14       7.1715     -0.00000
     15       8.5071     -0.00000
     16       9.0073      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1463      1.00000
      2      -5.2040      1.00000
      3      -3.8151      1.00000
      4      -1.9479      1.00000
      5       0.4336      1.00000
      6       1.9446      1.00000
      7       2.7855      1.00167
      8       3.5248     -0.03501
      9       4.4462     -0.00000
     10       4.6332     -0.00000
     11       5.5016     -0.00000
     12       6.0792     -0.00000
     13       6.6422     -0.00000
     14       7.1715     -0.00000
     15       8.4775     -0.00000
     16       8.8714      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1463      1.00000
      2      -5.2040      1.00000
      3      -3.8151      1.00000
      4      -1.9479      1.00000
      5       0.4336      1.00000
      6       1.9446      1.00000
      7       2.7855      1.00167
      8       3.5248     -0.03501
      9       4.4462     -0.00000
     10       4.6331     -0.00000
     11       5.5016     -0.00000
     12       6.0792     -0.00000
     13       6.6422     -0.00000
     14       7.1715     -0.00000
     15       8.4631     -0.00000
     16       8.8297      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1463      1.00000
      2      -5.2040      1.00000
      3      -3.8151      1.00000
      4      -1.9479      1.00000
      5       0.4336      1.00000
      6       1.9446      1.00000
      7       2.7855      1.00167
      8       3.5248     -0.03501
      9       4.4462     -0.00000
     10       4.6332     -0.00000
     11       5.5016     -0.00000
     12       6.0792     -0.00000
     13       6.6422     -0.00000
     14       7.1715     -0.00000
     15       8.4659     -0.00000
     16       8.9724      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1463      1.00000
      2      -5.2040      1.00000
      3      -3.8151      1.00000
      4      -1.9479      1.00000
      5       0.4336      1.00000
      6       1.9446      1.00000
      7       2.7855      1.00167
      8       3.5248     -0.03501
      9       4.4462     -0.00000
     10       4.6331     -0.00000
     11       5.5016     -0.00000
     12       6.0792     -0.00000
     13       6.6422     -0.00000
     14       7.1715     -0.00000
     15       8.5122     -0.00000
     16       8.8695      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8996      1.00000
      2      -2.9594      1.00000
      3      -1.5912      1.00000
      4      -1.1674      1.00000
      5      -0.3320      1.00000
      6       0.2004      1.00000
      7       1.3167      1.00000
      8       2.8112      1.00284
      9       3.1883      0.81235
     10       4.1129     -0.00000
     11       4.8268     -0.00000
     12       5.6177     -0.00000
     13       5.8907     -0.00000
     14       6.7874     -0.00000
     15       7.9211     -0.00000
     16       8.2931     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8996      1.00000
      2      -2.9594      1.00000
      3      -1.5912      1.00000
      4      -1.1674      1.00000
      5      -0.3320      1.00000
      6       0.2004      1.00000
      7       1.3167      1.00000
      8       2.8112      1.00284
      9       3.1883      0.81235
     10       4.1129     -0.00000
     11       4.8268     -0.00000
     12       5.6177     -0.00000
     13       5.8907     -0.00000
     14       6.7874     -0.00000
     15       7.9210     -0.00000
     16       8.3445     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8996      1.00000
      2      -2.9594      1.00000
      3      -1.5912      1.00000
      4      -1.1674      1.00000
      5      -0.3320      1.00000
      6       0.2004      1.00000
      7       1.3167      1.00000
      8       2.8112      1.00284
      9       3.1883      0.81233
     10       4.1129     -0.00000
     11       4.8268     -0.00000
     12       5.6177     -0.00000
     13       5.8907     -0.00000
     14       6.7874     -0.00000
     15       7.9209     -0.00000
     16       8.3066     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8996      1.00000
      2      -2.9594      1.00000
      3      -1.5912      1.00000
      4      -1.1674      1.00000
      5      -0.3320      1.00000
      6       0.2004      1.00000
      7       1.3167      1.00000
      8       2.8112      1.00284
      9       3.1883      0.81235
     10       4.1129     -0.00000
     11       4.8268     -0.00000
     12       5.6177     -0.00000
     13       5.8907     -0.00000
     14       6.7874     -0.00000
     15       7.9213     -0.00000
     16       8.3980     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8996      1.00000
      2      -2.9594      1.00000
      3      -1.5912      1.00000
      4      -1.1674      1.00000
      5      -0.3320      1.00000
      6       0.2004      1.00000
      7       1.3167      1.00000
      8       2.8112      1.00284
      9       3.1883      0.81234
     10       4.1129     -0.00000
     11       4.8268     -0.00000
     12       5.6177     -0.00000
     13       5.8907     -0.00000
     14       6.7874     -0.00000
     15       7.9211     -0.00000
     16       8.3438     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8996      1.00000
      2      -2.9594      1.00000
      3      -1.5912      1.00000
      4      -1.1674      1.00000
      5      -0.3320      1.00000
      6       0.2004      1.00000
      7       1.3167      1.00000
      8       2.8112      1.00284
      9       3.1883      0.81235
     10       4.1129     -0.00000
     11       4.8268     -0.00000
     12       5.6177     -0.00000
     13       5.8907     -0.00000
     14       6.7874     -0.00000
     15       7.9245     -0.00000
     16       8.3597     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1476      1.00000
      2      -3.2074      1.00000
      3      -1.8273      1.00000
      4      -0.0418      1.00000
      5       1.2450      1.00000
      6       1.2561      1.00000
      7       1.7576      1.00000
      8       2.1823      1.00000
      9       2.9219      1.01711
     10       3.4445     -0.00697
     11       4.2075     -0.00000
     12       5.3055     -0.00000
     13       5.3720     -0.00000
     14       6.0360     -0.00000
     15       7.8684     -0.00000
     16       7.9283     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1476      1.00000
      2      -3.2074      1.00000
      3      -1.8273      1.00000
      4      -0.0418      1.00000
      5       1.2450      1.00000
      6       1.2561      1.00000
      7       1.7576      1.00000
      8       2.1823      1.00000
      9       2.9219      1.01711
     10       3.4445     -0.00697
     11       4.2075     -0.00000
     12       5.3055     -0.00000
     13       5.3720     -0.00000
     14       6.0360     -0.00000
     15       7.8561     -0.00000
     16       7.9167     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1476      1.00000
      2      -3.2074      1.00000
      3      -1.8273      1.00000
      4      -0.0418      1.00000
      5       1.2450      1.00000
      6       1.2561      1.00000
      7       1.7576      1.00000
      8       2.1823      1.00000
      9       2.9219      1.01711
     10       3.4445     -0.00697
     11       4.2075     -0.00000
     12       5.3055     -0.00000
     13       5.3720     -0.00000
     14       6.0360     -0.00000
     15       7.8658     -0.00000
     16       7.9162     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6703      1.00000
      2      -1.6381      1.00000
      3      -0.7526      1.00000
      4      -0.7246      1.00000
      5       0.3741      1.00000
      6       0.7451      1.00000
      7       1.0449      1.00000
      8       1.7838      1.00000
      9       2.3350      1.00000
     10       2.6000      1.00001
     11       3.9188     -0.00002
     12       5.2055     -0.00000
     13       5.4269     -0.00000
     14       5.6173     -0.00000
     15       7.3058     -0.00000
     16       7.6559     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6703      1.00000
      2      -1.6381      1.00000
      3      -0.7526      1.00000
      4      -0.7246      1.00000
      5       0.3741      1.00000
      6       0.7451      1.00000
      7       1.0449      1.00000
      8       1.7838      1.00000
      9       2.3350      1.00000
     10       2.6000      1.00001
     11       3.9188     -0.00002
     12       5.2055     -0.00000
     13       5.4269     -0.00000
     14       5.6173     -0.00000
     15       7.3057     -0.00000
     16       7.6323     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6703      1.00000
      2      -1.6381      1.00000
      3      -0.7526      1.00000
      4      -0.7246      1.00000
      5       0.3741      1.00000
      6       0.7451      1.00000
      7       1.0449      1.00000
      8       1.7838      1.00000
      9       2.3350      1.00000
     10       2.6000      1.00001
     11       3.9188     -0.00002
     12       5.2055     -0.00000
     13       5.4269     -0.00000
     14       5.6173     -0.00000
     15       7.3055     -0.00000
     16       7.6388     -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
116.317 -62.125  -0.000  -0.067  -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   2.118  -0.000  -0.000  -0.328   0.000   0.000
 -0.067   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      0.0012: real time      0.0012
    FORHF :  cpu time    200.3384: real time    201.1274
    FORNL :  cpu time      0.2588: real time      0.2607
    FORCOR:  cpu time      1.2562: real time      1.2594
    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
 -----------------------------------------------------------------------------------------------
   -.104E-04 -.660E-05 0.183E+03   0.505E-13 0.258E-13 -.182E+03   0.120E-04 0.798E-05 -.124E+01
   -.116E-05 -.647E-05 0.914E+02   -.430E-14 0.416E-14 -.916E+02   0.482E-06 0.670E-05 0.354E+00
   0.992E-06 -.671E-06 0.240E+00   -.142E-12 -.850E-13 -.143E+00   -.101E-05 0.146E-05 -.183E+00
   -.263E-06 -.261E-05 -.930E+02   0.137E-12 0.800E-13 0.929E+02   -.600E-06 0.357E-05 0.543E-01
   -.125E-04 -.212E-05 -.182E+03   -.369E-13 -.215E-13 0.181E+03   0.142E-04 0.270E-05 0.982E+00
 -----------------------------------------------------------------------------------------------
   -.236E-04 -.190E-04 0.468E-01   0.439E-14 0.346E-14 -.284E-13   0.251E-04 0.224E-04 -.325E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001      0.000000     -0.093331
      0.00000      0.00000      2.33311        -0.000001     -0.000001      0.190356
      1.42873      0.82488      4.66621        -0.000001     -0.000000     -0.084211
      2.85746      1.64976      6.96604        -0.000000      0.000001     -0.000744
      0.00000      0.00000      9.34713         0.000001     -0.000000     -0.012070
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000004      0.013722


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88669476 eV

  energy  without entropy=      -13.88609439  energy(sigma->0) =      -13.88649464
 
 d Force = 0.2607793E-04[ 0.255E-04, 0.266E-04]  d Energy = 0.3054652E-04-0.447E-05
 d Force =-0.3141527E+00[-0.314E+00,-0.314E+00]  d Ewald  =-0.3141528E+00 0.108E-07


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


    POTLOK:  cpu time      1.2537: real time      1.2570


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.705E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   0.8032
 eigenvalue spectrum of G is  0.8032


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


    WAVPRE:  cpu time      0.0041: real time      0.0535
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0508: real time      0.0509
    POTLOK:  cpu time      1.2540: real time      1.2569
    EDDIAG:  cpu time    259.4790: real time    260.4362
    CHARGE:  cpu time      0.1412: real time      0.1418
 writing wavefunctions
     LOOP+:  cpu time   3854.7961: real time   3869.6580


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


    POTLOK:  cpu time      0.4574: real time      0.4587
    SETDIJ:  cpu time      0.7949: real time      0.7964
    TRIAL :  cpu time    259.3320: real time    260.3294
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1415: real time      0.1422
    --------------------------------------------
      LOOP:  cpu time    260.7335: real time    261.7768

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5703276E-03  (-0.2418911E-02)
 number of electron      15.0000000 magnetization      -0.0000005
 augmentation part       -0.0011265 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.86894107
  -Hartree energ DENC   =      -705.54571259
  -exchange      EXHF   =        33.32377654
  -V(xc)+E(xc)   XCENC  =       -83.53557623
  PAW double counting   =    101716.59214142  -101615.63869071
  entropy T*S    EENTRO =        -0.00059903
  eigenvalues    EBANDS =       -34.53181235
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88611754 eV

  energy without entropy =      -13.88551851  energy(sigma->0) =      -13.88591786
  exchange ACFDT corr.  =        -0.00316506  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4582: real time      0.4595
    SETDIJ:  cpu time      0.7950: real time      0.7966
    TRIAL :  cpu time    259.6304: real time    260.6313
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1424: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time    261.0287: real time    262.0331

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2880449E-03  (-0.2222873E-02)
 number of electron      15.0000000 magnetization      -0.0000005
 augmentation part       -0.0011269 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.86894107
  -Hartree energ DENC   =      -705.46786975
  -exchange      EXHF   =        33.32330487
  -V(xc)+E(xc)   XCENC  =       -83.53572384
  PAW double counting   =    101714.88344792  -101613.92997165
  entropy T*S    EENTRO =        -0.00058415
  eigenvalues    EBANDS =       -34.60874332
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88582950 eV

  energy without entropy =      -13.88524534  energy(sigma->0) =      -13.88563478
  exchange ACFDT corr.  =        -0.00318012  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4571: real time      0.4585
    SETDIJ:  cpu time      0.7939: real time      0.7955
    TRIAL :  cpu time    259.6683: real time    260.6247
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1418: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time    261.0638: real time    262.0238

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7612752E-03  (-0.2344232E-04)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0011279 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.86894107
  -Hartree energ DENC   =      -705.45989577
  -exchange      EXHF   =        33.32316540
  -V(xc)+E(xc)   XCENC  =       -83.53578733
  PAW double counting   =    101715.00328034  -101614.04980331
  entropy T*S    EENTRO =        -0.00058045
  eigenvalues    EBANDS =       -34.61729127
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88659077 eV

  energy without entropy =      -13.88601032  energy(sigma->0) =      -13.88639729
  exchange ACFDT corr.  =        -0.00317262  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4573: real time      0.4586
    SETDIJ:  cpu time      0.7974: real time      0.7991
    TRIAL :  cpu time    259.4796: real time    260.4098
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1414: real time      0.1421
    --------------------------------------------
      LOOP:  cpu time    260.8784: real time    261.8122

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2032497E-04  (-0.3172229E-03)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0011293 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.86894107
  -Hartree energ DENC   =      -705.46202832
  -exchange      EXHF   =        33.32309891
  -V(xc)+E(xc)   XCENC  =       -83.53581476
  PAW double counting   =    101714.30856040  -101613.35509314
  entropy T*S    EENTRO =        -0.00058537
  eigenvalues    EBANDS =       -34.61507906
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88661110 eV

  energy without entropy =      -13.88602572  energy(sigma->0) =      -13.88641597
  exchange ACFDT corr.  =        -0.00317183  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4571: real time      0.4583
    SETDIJ:  cpu time      0.7946: real time      0.7963
    TRIAL :  cpu time    259.8188: real time    260.7860
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1418: real time      0.1424
    --------------------------------------------
      LOOP:  cpu time    261.2150: real time    262.1858

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4744128E-04  (-0.3133879E-03)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0011308 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.86894107
  -Hartree energ DENC   =      -705.46008062
  -exchange      EXHF   =        33.32308196
  -V(xc)+E(xc)   XCENC  =       -83.53581914
  PAW double counting   =    101713.23387223  -101612.28041111
  entropy T*S    EENTRO =        -0.00057820
  eigenvalues    EBANDS =       -34.61694692
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88656365 eV

  energy without entropy =      -13.88598546  energy(sigma->0) =      -13.88637092
  exchange ACFDT corr.  =        -0.00317422  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4573: real time      0.4587
    SETDIJ:  cpu time      0.7956: real time      0.7973
    TRIAL :  cpu time    260.4854: real time    261.4643
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1424: real time      0.1431
    --------------------------------------------
      LOOP:  cpu time    261.8834: real time    262.8661

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1057056E-03  (-0.4673449E-05)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0011316 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.86894107
  -Hartree energ DENC   =      -705.47038452
  -exchange      EXHF   =        33.32318586
  -V(xc)+E(xc)   XCENC  =       -83.53579085
  PAW double counting   =    101713.14261541  -101612.18916056
  entropy T*S    EENTRO =        -0.00057862
  eigenvalues    EBANDS =       -34.60688183
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88666936 eV

  energy without entropy =      -13.88609074  energy(sigma->0) =      -13.88647649
  exchange ACFDT corr.  =        -0.00317008  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4570: real time      0.4583
    SETDIJ:  cpu time      0.7973: real time      0.7988
    TRIAL :  cpu time    259.6508: real time    260.6495
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1421: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time    261.0499: real time    262.0520

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4100743E-05  (-0.4362342E-04)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0011319 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.86894107
  -Hartree energ DENC   =      -705.47028973
  -exchange      EXHF   =        33.32323472
  -V(xc)+E(xc)   XCENC  =       -83.53577460
  PAW double counting   =    101713.15172647  -101612.19827598
  entropy T*S    EENTRO =        -0.00058121
  eigenvalues    EBANDS =       -34.60704103
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88667346 eV

  energy without entropy =      -13.88609225  energy(sigma->0) =      -13.88647972
  exchange ACFDT corr.  =        -0.00316970  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4569: real time      0.4582
    SETDIJ:  cpu time      0.7961: real time      0.7976
    TRIAL :  cpu time    259.3070: real time    260.3018
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1422: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time    260.7049: real time    261.7032

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6914336E-05  (-0.4418819E-04)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0011320 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.86894107
  -Hartree energ DENC   =      -705.46934489
  -exchange      EXHF   =        33.32325024
  -V(xc)+E(xc)   XCENC  =       -83.53576661
  PAW double counting   =    101713.31646686  -101612.36302199
  entropy T*S    EENTRO =        -0.00057787
  eigenvalues    EBANDS =       -34.60799426
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88666655 eV

  energy without entropy =      -13.88608867  energy(sigma->0) =      -13.88647392
  exchange ACFDT corr.  =        -0.00317070  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4571: real time      0.4585
    SETDIJ:  cpu time      0.8015: real time      0.8031
    TRIAL :  cpu time    258.8353: real time    259.8274
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1422: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time    260.2388: real time    261.2345

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1478388E-04  (-0.8075505E-06)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0011319 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.86894107
  -Hartree energ DENC   =      -705.47585132
  -exchange      EXHF   =        33.32328308
  -V(xc)+E(xc)   XCENC  =       -83.53575692
  PAW double counting   =    101713.82400225  -101612.87054208
  entropy T*S    EENTRO =        -0.00057774
  eigenvalues    EBANDS =       -34.60156379
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88668133 eV

  energy without entropy =      -13.88610359  energy(sigma->0) =      -13.88648875
  exchange ACFDT corr.  =        -0.00316898  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4569: real time      0.4582
    SETDIJ:  cpu time      0.7964: real time      0.7979
    TRIAL :  cpu time    260.0709: real time    261.0715
    CORREC:  cpu time      0.0023: real time      0.0024
    EDDIAG:  cpu time    259.7366: real time    260.7505
    CHARGE:  cpu time      0.1413: real time      0.1419
    --------------------------------------------
      LOOP:  cpu time    521.2049: real time    523.2229

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7112836E-06  (-0.5995318E-05)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0011316 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.86894107
  -Hartree energ DENC   =      -705.47559355
  -exchange      EXHF   =        33.32324692
  -V(xc)+E(xc)   XCENC  =       -83.53575982
  PAW double counting   =    101714.33595995  -101613.38249810
  entropy T*S    EENTRO =        -0.00057918
  eigenvalues    EBANDS =       -34.60181165
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88668204 eV

  energy without entropy =      -13.88610286  energy(sigma->0) =      -13.88648898
  exchange ACFDT corr.  =        -0.00316890  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0894


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7838       2 -69.6963       3 -69.7633       4 -69.7107       5 -69.8344
 
 
 
 E-fermi :   3.2687     XC(G=0):  -5.1130     alpha+bet : -8.9779

 Fermi energy:         3.2687361840

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8641      1.00000
      2      -9.9316      1.00000
      3      -8.5645      1.00000
      4      -6.6956      1.00000
      5      -4.2542      1.00000
      6      -1.5046      1.00000
      7       1.7474      1.00000
      8       4.6675     -0.00000
      9       5.3560     -0.00000
     10       7.9085     -0.00000
     11       8.0020     -0.00000
     12      11.8870      0.00000
     13      12.2019      0.00000
     14      16.0787      0.00000
     15      16.1262      0.00000
     16      16.1737      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6163      1.00000
      2      -9.6833      1.00000
      3      -8.3149      1.00000
      4      -6.4442      1.00000
      5      -3.9975      1.00000
      6      -1.2537      1.00000
      7       2.0018      1.00000
      8       4.8855     -0.00000
      9       5.5637     -0.00000
     10       8.1080     -0.00000
     11       8.1977     -0.00000
     12      12.0258      0.00000
     13      12.3034      0.00000
     14      12.8430      0.00000
     15      13.6109      0.00000
     16      14.1989      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6163      1.00000
      2      -9.6833      1.00000
      3      -8.3149      1.00000
      4      -6.4442      1.00000
      5      -3.9975      1.00000
      6      -1.2537      1.00000
      7       2.0018      1.00000
      8       4.8855     -0.00000
      9       5.5637     -0.00000
     10       8.1080     -0.00000
     11       8.1977     -0.00000
     12      12.0258      0.00000
     13      12.3034      0.00000
     14      12.8430      0.00000
     15      13.6109      0.00000
     16      14.2203      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6163      1.00000
      2      -9.6833      1.00000
      3      -8.3149      1.00000
      4      -6.4442      1.00000
      5      -3.9975      1.00000
      6      -1.2537      1.00000
      7       2.0018      1.00000
      8       4.8855     -0.00000
      9       5.5637     -0.00000
     10       8.1080     -0.00000
     11       8.1977     -0.00000
     12      12.0258      0.00000
     13      12.3034      0.00000
     14      12.8430      0.00000
     15      13.6109      0.00000
     16      14.4204      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8730      1.00000
      2      -8.9381      1.00000
      3      -7.5659      1.00000
      4      -5.6903      1.00000
      5      -3.2302      1.00000
      6      -0.5045      1.00000
      7       2.7380      1.00057
      8       5.5105     -0.00000
      9       6.1777     -0.00000
     10       8.3964     -0.00000
     11       8.7440      0.00000
     12       9.2866      0.00000
     13       9.7409      0.00000
     14      10.8153      0.00000
     15      12.2894      0.00000
     16      12.6308      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8730      1.00000
      2      -8.9381      1.00000
      3      -7.5659      1.00000
      4      -5.6903      1.00000
      5      -3.2302      1.00000
      6      -0.5045      1.00000
      7       2.7380      1.00057
      8       5.5105     -0.00000
      9       6.1777     -0.00000
     10       8.3964     -0.00000
     11       8.7440      0.00000
     12       9.2866      0.00000
     13       9.7409      0.00000
     14      10.8153      0.00000
     15      12.3810      0.00000
     16      12.6400      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8730      1.00000
      2      -8.9381      1.00000
      3      -7.5659      1.00000
      4      -5.6903      1.00000
      5      -3.2302      1.00000
      6      -0.5045      1.00000
      7       2.7380      1.00057
      8       5.5105     -0.00000
      9       6.1777     -0.00000
     10       8.3964     -0.00000
     11       8.7440      0.00000
     12       9.2866      0.00000
     13       9.7409      0.00000
     14      10.8153      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      -8.6332      1.00000
      2      -7.6948      1.00000
      3      -6.3162      1.00000
      4      -4.4355      1.00000
      5      -1.9640      1.00000
      6       0.7185      1.00000
      7       3.7500     -0.00175
      8       5.0369     -0.00000
      9       5.9740     -0.00000
     10       6.7152     -0.00000
     11       7.1841     -0.00000
     12       7.3337     -0.00000
     13       8.8188      0.00000
     14       9.7181      0.00000
     15       9.9625      0.00000
     16      11.1648      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6332      1.00000
      2      -7.6948      1.00000
      3      -6.3162      1.00000
      4      -4.4355      1.00000
      5      -1.9640      1.00000
      6       0.7185      1.00000
      7       3.7500     -0.00175
      8       5.0369     -0.00000
      9       5.9740     -0.00000
     10       6.7152     -0.00000
     11       7.1841     -0.00000
     12       7.3337     -0.00000
     13       8.8188      0.00000
     14       9.7181      0.00000
     15       9.9625      0.00000
     16      10.8696      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6332      1.00000
      2      -7.6948      1.00000
      3      -6.3162      1.00000
      4      -4.4355      1.00000
      5      -1.9640      1.00000
      6       0.7185      1.00000
      7       3.7500     -0.00175
      8       5.0369     -0.00000
      9       5.9740     -0.00000
     10       6.7152     -0.00000
     11       7.1841     -0.00000
     12       7.3337     -0.00000
     13       8.8188      0.00000
     14       9.7181      0.00000
     15       9.9625      0.00000
     16      10.8697      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8940      1.00000
      2      -5.9503      1.00000
      3      -4.5649      1.00000
      4      -2.6896      1.00000
      5      -0.2809      1.00000
      6       1.2189      1.00000
      7       2.1082      1.00000
      8       2.8699      1.00808
      9       3.7834     -0.00082
     10       5.4804     -0.00000
     11       5.7072     -0.00000
     12       7.7222     -0.00000
     13       8.1963     -0.00000
     14       8.6819     -0.00000
     15       9.9688      0.00000
     16      10.9846      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8940      1.00000
      2      -5.9503      1.00000
      3      -4.5649      1.00000
      4      -2.6896      1.00000
      5      -0.2809      1.00000
      6       1.2189      1.00000
      7       2.1082      1.00000
      8       2.8699      1.00808
      9       3.7834     -0.00082
     10       5.4804     -0.00000
     11       5.7072     -0.00000
     12       7.7222     -0.00000
     13       8.1963     -0.00000
     14       8.6819     -0.00000
     15       9.9684      0.00000
     16      10.9450      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8940      1.00000
      2      -5.9503      1.00000
      3      -4.5649      1.00000
      4      -2.6896      1.00000
      5      -0.2809      1.00000
      6       1.2189      1.00000
      7       2.1082      1.00000
      8       2.8699      1.00808
      9       3.7834     -0.00082
     10       5.4804     -0.00000
     11       5.7072     -0.00000
     12       7.7222     -0.00000
     13       8.1963     -0.00000
     14       8.6819     -0.00000
     15       9.9684      0.00000
     16      10.9068      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6515      1.00000
      2      -3.7047      1.00000
      3      -2.3329      1.00000
      4      -1.9183      1.00000
      5      -1.0624      1.00000
      6      -0.5167      1.00000
      7       0.5905      1.00000
      8       2.1866      1.00000
      9       2.5968      1.00001
     10       4.6605     -0.00000
     11       4.8762     -0.00000
     12       7.1642     -0.00000
     13       7.6312     -0.00000
     14       9.7789      0.00000
     15       9.9904      0.00000
     16      10.5005      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6515      1.00000
      2      -3.7047      1.00000
      3      -2.3329      1.00000
      4      -1.9183      1.00000
      5      -1.0624      1.00000
      6      -0.5167      1.00000
      7       0.5905      1.00000
      8       2.1866      1.00000
      9       2.5968      1.00001
     10       4.6605     -0.00000
     11       4.8762     -0.00000
     12       7.1642     -0.00000
     13       7.6312     -0.00000
     14       9.7788      0.00000
     15       9.9912      0.00000
     16      10.5068      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6515      1.00000
      2      -3.7047      1.00000
      3      -2.3329      1.00000
      4      -1.9183      1.00000
      5      -1.0624      1.00000
      6      -0.5167      1.00000
      7       0.5905      1.00000
      8       2.1866      1.00000
      9       2.5968      1.00001
     10       4.6605     -0.00000
     11       4.8762     -0.00000
     12       7.1642     -0.00000
     13       7.6312     -0.00000
     14       9.7789      0.00000
     15       9.9896      0.00000
     16      10.5064      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1208      1.00000
      2      -9.1866      1.00000
      3      -7.8156      1.00000
      4      -5.9416      1.00000
      5      -3.4855      1.00000
      6      -0.7534      1.00000
      7       2.4979      1.00000
      8       5.3108     -0.00000
      9       5.9758     -0.00000
     10       8.4881     -0.00000
     11       8.5521     -0.00000
     12      11.0046      0.00000
     13      11.0402      0.00000
     14      11.5437      0.00000
     15      11.6947      0.00000
     16      12.6043      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1208      1.00000
      2      -9.1866      1.00000
      3      -7.8156      1.00000
      4      -5.9416      1.00000
      5      -3.4855      1.00000
      6      -0.7534      1.00000
      7       2.4979      1.00000
      8       5.3108     -0.00000
      9       5.9758     -0.00000
     10       8.4881     -0.00000
     11       8.5521     -0.00000
     12      11.0045      0.00000
     13      11.0402      0.00000
     14      11.5438      0.00000
     15      11.6954      0.00000
     16      12.5693      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1208      1.00000
      2      -9.1866      1.00000
      3      -7.8156      1.00000
      4      -5.9416      1.00000
      5      -3.4855      1.00000
      6      -0.7534      1.00000
      7       2.4979      1.00000
      8       5.3108     -0.00000
      9       5.9758     -0.00000
     10       8.4881     -0.00000
     11       8.5521     -0.00000
     12      11.0045      0.00000
     13      11.0402      0.00000
     14      11.5438      0.00000
     15      11.6975      0.00000
     16      12.5864      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1293      1.00000
      2      -8.1924      1.00000
      3      -6.8163      1.00000
      4      -4.9373      1.00000
      5      -2.4682      1.00000
      6       0.2367      1.00000
      7       3.4259      0.01381
      8       6.0032     -0.00000
      9       6.7258     -0.00000
     10       7.3067     -0.00000
     11       7.9242     -0.00000
     12       8.9732      0.00000
     13       9.1718      0.00000
     14       9.5888      0.00000
     15       9.8194      0.00000
     16      10.2668      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1293      1.00000
      2      -8.1924      1.00000
      3      -6.8163      1.00000
      4      -4.9373      1.00000
      5      -2.4682      1.00000
      6       0.2367      1.00000
      7       3.4259      0.01381
      8       6.0032     -0.00000
      9       6.7258     -0.00000
     10       7.3067     -0.00000
     11       7.9242     -0.00000
     12       8.9732      0.00000
     13       9.1718      0.00000
     14       9.5889      0.00000
     15       9.8194      0.00000
     16      10.2670      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1293      1.00000
      2      -8.1924      1.00000
      3      -6.8163      1.00000
      4      -4.9373      1.00000
      5      -2.4682      1.00000
      6       0.2367      1.00000
      7       3.4259      0.01381
      8       6.0032     -0.00000
      9       6.7258     -0.00000
     10       7.3067     -0.00000
     11       7.9242     -0.00000
     12       8.9732      0.00000
     13       9.1718      0.00000
     14       9.5888      0.00000
     15       9.8195      0.00000
     16      10.2675      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1293      1.00000
      2      -8.1924      1.00000
      3      -6.8163      1.00000
      4      -4.9373      1.00000
      5      -2.4682      1.00000
      6       0.2367      1.00000
      7       3.4259      0.01381
      8       6.0032     -0.00000
      9       6.7258     -0.00000
     10       7.3067     -0.00000
     11       7.9242     -0.00000
     12       8.9732      0.00000
     13       9.1718      0.00000
     14       9.5888      0.00000
     15       9.8194      0.00000
     16      10.2667      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1293      1.00000
      2      -8.1924      1.00000
      3      -6.8163      1.00000
      4      -4.9373      1.00000
      5      -2.4682      1.00000
      6       0.2367      1.00000
      7       3.4259      0.01381
      8       6.0032     -0.00000
      9       6.7258     -0.00000
     10       7.3067     -0.00000
     11       7.9242     -0.00000
     12       8.9732      0.00000
     13       9.1718      0.00000
     14       9.5888      0.00000
     15       9.8194      0.00000
     16      10.2682      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1293      1.00000
      2      -8.1924      1.00000
      3      -6.8163      1.00000
      4      -4.9373      1.00000
      5      -2.4682      1.00000
      6       0.2367      1.00000
      7       3.4259      0.01381
      8       6.0032     -0.00000
      9       6.7258     -0.00000
     10       7.3067     -0.00000
     11       7.9242     -0.00000
     12       8.9732      0.00000
     13       9.1718      0.00000
     14       9.5888      0.00000
     15       9.8194      0.00000
     16      10.2668      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6397      1.00000
      2      -6.6986      1.00000
      3      -5.3155      1.00000
      4      -3.4351      1.00000
      5      -0.9724      1.00000
      6       1.6265      1.00000
      7       3.2065      0.75109
      8       4.2300     -0.00000
      9       5.1265     -0.00000
     10       5.6161     -0.00000
     11       7.1758     -0.00000
     12       7.5056     -0.00000
     13       8.0406     -0.00000
     14       8.5120     -0.00000
     15       9.0369      0.00000
     16       9.6385      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6397      1.00000
      2      -6.6986      1.00000
      3      -5.3155      1.00000
      4      -3.4351      1.00000
      5      -0.9724      1.00000
      6       1.6265      1.00000
      7       3.2065      0.75108
      8       4.2300     -0.00000
      9       5.1265     -0.00000
     10       5.6161     -0.00000
     11       7.1758     -0.00000
     12       7.5056     -0.00000
     13       8.0406     -0.00000
     14       8.5120     -0.00000
     15       9.0369      0.00000
     16       9.6385      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6397      1.00000
      2      -6.6986      1.00000
      3      -5.3155      1.00000
      4      -3.4351      1.00000
      5      -0.9724      1.00000
      6       1.6265      1.00000
      7       3.2065      0.75109
      8       4.2300     -0.00000
      9       5.1265     -0.00000
     10       5.6161     -0.00000
     11       7.1758     -0.00000
     12       7.5056     -0.00000
     13       8.0406     -0.00000
     14       8.5120     -0.00000
     15       9.0369      0.00000
     16       9.6385      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6397      1.00000
      2      -6.6986      1.00000
      3      -5.3155      1.00000
      4      -3.4351      1.00000
      5      -0.9724      1.00000
      6       1.6265      1.00000
      7       3.2065      0.75109
      8       4.2300     -0.00000
      9       5.1265     -0.00000
     10       5.6161     -0.00000
     11       7.1758     -0.00000
     12       7.5056     -0.00000
     13       8.0406     -0.00000
     14       8.5120     -0.00000
     15       9.0369      0.00000
     16       9.6385      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6397      1.00000
      2      -6.6986      1.00000
      3      -5.3155      1.00000
      4      -3.4351      1.00000
      5      -0.9724      1.00000
      6       1.6265      1.00000
      7       3.2065      0.75109
      8       4.2300     -0.00000
      9       5.1265     -0.00000
     10       5.6161     -0.00000
     11       7.1758     -0.00000
     12       7.5056     -0.00000
     13       8.0406     -0.00000
     14       8.5120     -0.00000
     15       9.0369      0.00000
     16       9.6387      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6397      1.00000
      2      -6.6986      1.00000
      3      -5.3155      1.00000
      4      -3.4351      1.00000
      5      -0.9724      1.00000
      6       1.6265      1.00000
      7       3.2065      0.75109
      8       4.2300     -0.00000
      9       5.1265     -0.00000
     10       5.6161     -0.00000
     11       7.1758     -0.00000
     12       7.5056     -0.00000
     13       8.0406     -0.00000
     14       8.5120     -0.00000
     15       9.0369      0.00000
     16       9.6389      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6481      1.00000
      2      -4.7022      1.00000
      3      -3.3170      1.00000
      4      -1.4734      1.00000
      5      -0.2253      1.00000
      6       0.4751      1.00000
      7       1.3367      1.00000
      8       2.4219      1.00000
      9       3.7927     -0.00067
     10       4.1116     -0.00000
     11       6.2520     -0.00000
     12       6.7087     -0.00000
     13       7.7275     -0.00000
     14       8.4605     -0.00000
     15       8.9358      0.00000
     16       9.6466      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6481      1.00000
      2      -4.7022      1.00000
      3      -3.3170      1.00000
      4      -1.4734      1.00000
      5      -0.2253      1.00000
      6       0.4751      1.00000
      7       1.3367      1.00000
      8       2.4219      1.00000
      9       3.7927     -0.00067
     10       4.1116     -0.00000
     11       6.2520     -0.00000
     12       6.7087     -0.00000
     13       7.7275     -0.00000
     14       8.4591     -0.00000
     15       8.9809      0.00000
     16       9.7024      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6481      1.00000
      2      -4.7022      1.00000
      3      -3.3170      1.00000
      4      -1.4734      1.00000
      5      -0.2253      1.00000
      6       0.4751      1.00000
      7       1.3367      1.00000
      8       2.4219      1.00000
      9       3.7927     -0.00067
     10       4.1116     -0.00000
     11       6.2520     -0.00000
     12       6.7087     -0.00000
     13       7.7275     -0.00000
     14       8.4591     -0.00000
     15       8.9346      0.00000
     16       9.4031      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6481      1.00000
      2      -4.7022      1.00000
      3      -3.3170      1.00000
      4      -1.4734      1.00000
      5      -0.2253      1.00000
      6       0.4751      1.00000
      7       1.3367      1.00000
      8       2.4219      1.00000
      9       3.7927     -0.00067
     10       4.1116     -0.00000
     11       6.2520     -0.00000
     12       6.7087     -0.00000
     13       7.7275     -0.00000
     14       8.4592     -0.00000
     15       8.9347      0.00000
     16       9.5103      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6481      1.00000
      2      -4.7022      1.00000
      3      -3.3170      1.00000
      4      -1.4734      1.00000
      5      -0.2253      1.00000
      6       0.4751      1.00000
      7       1.3367      1.00000
      8       2.4219      1.00000
      9       3.7927     -0.00067
     10       4.1116     -0.00000
     11       6.2520     -0.00000
     12       6.7087     -0.00000
     13       7.7275     -0.00000
     14       8.4591     -0.00000
     15       8.9347      0.00000
     16       9.4193      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6481      1.00000
      2      -4.7022      1.00000
      3      -3.3170      1.00000
      4      -1.4734      1.00000
      5      -0.2253      1.00000
      6       0.4751      1.00000
      7       1.3367      1.00000
      8       2.4219      1.00000
      9       3.7927     -0.00067
     10       4.1116     -0.00000
     11       6.2520     -0.00000
     12       6.7087     -0.00000
     13       7.7275     -0.00000
     14       8.4591     -0.00000
     15       8.9346      0.00000
     16       9.3997      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1697      1.00000
      2      -3.1407      1.00000
      3      -2.2235      1.00000
      4      -2.2114      1.00000
      5      -1.0755      1.00000
      6      -0.6801      1.00000
      7       0.8411      1.00000
      8       1.6000      1.00000
      9       3.5858     -0.02376
     10       3.7345     -0.00242
     11       5.8347     -0.00000
     12       6.2193     -0.00000
     13       7.3982     -0.00000
     14       8.1813     -0.00000
     15       9.0019      0.00000
     16       9.2965      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1697      1.00000
      2      -3.1407      1.00000
      3      -2.2235      1.00000
      4      -2.2114      1.00000
      5      -1.0755      1.00000
      6      -0.6801      1.00000
      7       0.8411      1.00000
      8       1.6000      1.00000
      9       3.5858     -0.02376
     10       3.7345     -0.00242
     11       5.8347     -0.00000
     12       6.2193     -0.00000
     13       7.3982     -0.00000
     14       8.1813     -0.00000
     15       9.0018      0.00000
     16       9.2897      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1697      1.00000
      2      -3.1407      1.00000
      3      -2.2235      1.00000
      4      -2.2114      1.00000
      5      -1.0755      1.00000
      6      -0.6801      1.00000
      7       0.8411      1.00000
      8       1.6000      1.00000
      9       3.5858     -0.02376
     10       3.7345     -0.00242
     11       5.8347     -0.00000
     12       6.2193     -0.00000
     13       7.3982     -0.00000
     14       8.1813     -0.00000
     15       9.0018      0.00000
     16       9.2915      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8880      1.00000
      2      -6.9479      1.00000
      3      -5.5658      1.00000
      4      -3.6851      1.00000
      5      -1.2157      1.00000
      6       1.4363      1.00000
      7       4.3274     -0.00000
      8       5.4870     -0.00000
      9       5.8761     -0.00000
     10       6.5020     -0.00000
     11       6.7990     -0.00000
     12       7.3094     -0.00000
     13       7.7822     -0.00000
     14       7.8900     -0.00000
     15       8.0288     -0.00000
     16       9.4334      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8880      1.00000
      2      -6.9479      1.00000
      3      -5.5658      1.00000
      4      -3.6851      1.00000
      5      -1.2157      1.00000
      6       1.4363      1.00000
      7       4.3274     -0.00000
      8       5.4870     -0.00000
      9       5.8761     -0.00000
     10       6.5020     -0.00000
     11       6.7990     -0.00000
     12       7.3094     -0.00000
     13       7.7822     -0.00000
     14       7.8900     -0.00000
     15       8.0288     -0.00000
     16       9.4880      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8880      1.00000
      2      -6.9479      1.00000
      3      -5.5658      1.00000
      4      -3.6851      1.00000
      5      -1.2157      1.00000
      6       1.4363      1.00000
      7       4.3274     -0.00000
      8       5.4870     -0.00000
      9       5.8761     -0.00000
     10       6.5020     -0.00000
     11       6.7990     -0.00000
     12       7.3094     -0.00000
     13       7.7822     -0.00000
     14       7.8900     -0.00000
     15       8.0288     -0.00000
     16       9.4364      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1457      1.00000
      2      -5.2017      1.00000
      3      -3.8147      1.00000
      4      -1.9483      1.00000
      5       0.4335      1.00000
      6       1.9453      1.00000
      7       2.7866      1.00170
      8       3.5261     -0.03496
      9       4.4464     -0.00000
     10       4.6337     -0.00000
     11       5.5034     -0.00000
     12       6.0792     -0.00000
     13       6.6421     -0.00000
     14       7.1714     -0.00000
     15       8.4684     -0.00000
     16       8.8407      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1457      1.00000
      2      -5.2017      1.00000
      3      -3.8147      1.00000
      4      -1.9483      1.00000
      5       0.4335      1.00000
      6       1.9453      1.00000
      7       2.7866      1.00170
      8       3.5261     -0.03496
      9       4.4464     -0.00000
     10       4.6337     -0.00000
     11       5.5034     -0.00000
     12       6.0792     -0.00000
     13       6.6421     -0.00000
     14       7.1714     -0.00000
     15       8.4652     -0.00000
     16       8.8382      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1457      1.00000
      2      -5.2017      1.00000
      3      -3.8147      1.00000
      4      -1.9483      1.00000
      5       0.4335      1.00000
      6       1.9453      1.00000
      7       2.7866      1.00170
      8       3.5261     -0.03496
      9       4.4464     -0.00000
     10       4.6337     -0.00000
     11       5.5034     -0.00000
     12       6.0792     -0.00000
     13       6.6421     -0.00000
     14       7.1714     -0.00000
     15       8.4622     -0.00000
     16       8.8264      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1457      1.00000
      2      -5.2017      1.00000
      3      -3.8147      1.00000
      4      -1.9483      1.00000
      5       0.4335      1.00000
      6       1.9453      1.00000
      7       2.7866      1.00170
      8       3.5261     -0.03496
      9       4.4464     -0.00000
     10       4.6337     -0.00000
     11       5.5034     -0.00000
     12       6.0792     -0.00000
     13       6.6421     -0.00000
     14       7.1714     -0.00000
     15       8.4636     -0.00000
     16       8.8329      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1457      1.00000
      2      -5.2017      1.00000
      3      -3.8147      1.00000
      4      -1.9483      1.00000
      5       0.4335      1.00000
      6       1.9453      1.00000
      7       2.7866      1.00170
      8       3.5261     -0.03496
      9       4.4464     -0.00000
     10       4.6337     -0.00000
     11       5.5034     -0.00000
     12       6.0792     -0.00000
     13       6.6421     -0.00000
     14       7.1714     -0.00000
     15       8.4624     -0.00000
     16       8.8462      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1457      1.00000
      2      -5.2017      1.00000
      3      -3.8147      1.00000
      4      -1.9483      1.00000
      5       0.4335      1.00000
      6       1.9453      1.00000
      7       2.7866      1.00170
      8       3.5261     -0.03496
      9       4.4464     -0.00000
     10       4.6337     -0.00000
     11       5.5034     -0.00000
     12       6.0792     -0.00000
     13       6.6421     -0.00000
     14       7.1714     -0.00000
     15       8.5407     -0.00000
     16       9.0268      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8990      1.00000
      2      -2.9570      1.00000
      3      -1.5907      1.00000
      4      -1.1668      1.00000
      5      -0.3299      1.00000
      6       0.2004      1.00000
      7       1.3169      1.00000
      8       2.8112      1.00282
      9       3.1879      0.81337
     10       4.1134     -0.00000
     11       4.8279     -0.00000
     12       5.6177     -0.00000
     13       5.8916     -0.00000
     14       6.7876     -0.00000
     15       7.9215     -0.00000
     16       8.3047     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8990      1.00000
      2      -2.9570      1.00000
      3      -1.5907      1.00000
      4      -1.1668      1.00000
      5      -0.3299      1.00000
      6       0.2004      1.00000
      7       1.3169      1.00000
      8       2.8112      1.00282
      9       3.1879      0.81337
     10       4.1134     -0.00000
     11       4.8279     -0.00000
     12       5.6177     -0.00000
     13       5.8916     -0.00000
     14       6.7876     -0.00000
     15       7.9210     -0.00000
     16       8.3418     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8990      1.00000
      2      -2.9570      1.00000
      3      -1.5907      1.00000
      4      -1.1668      1.00000
      5      -0.3299      1.00000
      6       0.2004      1.00000
      7       1.3169      1.00000
      8       2.8112      1.00282
      9       3.1879      0.81337
     10       4.1134     -0.00000
     11       4.8279     -0.00000
     12       5.6177     -0.00000
     13       5.8916     -0.00000
     14       6.7876     -0.00000
     15       7.9208     -0.00000
     16       8.3691     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8990      1.00000
      2      -2.9570      1.00000
      3      -1.5907      1.00000
      4      -1.1668      1.00000
      5      -0.3299      1.00000
      6       0.2004      1.00000
      7       1.3169      1.00000
      8       2.8112      1.00282
      9       3.1879      0.81337
     10       4.1134     -0.00000
     11       4.8279     -0.00000
     12       5.6177     -0.00000
     13       5.8916     -0.00000
     14       6.7876     -0.00000
     15       7.9210     -0.00000
     16       8.3223     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8990      1.00000
      2      -2.9570      1.00000
      3      -1.5907      1.00000
      4      -1.1668      1.00000
      5      -0.3299      1.00000
      6       0.2004      1.00000
      7       1.3169      1.00000
      8       2.8112      1.00282
      9       3.1879      0.81337
     10       4.1134     -0.00000
     11       4.8279     -0.00000
     12       5.6177     -0.00000
     13       5.8916     -0.00000
     14       6.7876     -0.00000
     15       7.9216     -0.00000
     16       8.2884     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8990      1.00000
      2      -2.9570      1.00000
      3      -1.5907      1.00000
      4      -1.1668      1.00000
      5      -0.3299      1.00000
      6       0.2004      1.00000
      7       1.3169      1.00000
      8       2.8112      1.00282
      9       3.1879      0.81337
     10       4.1134     -0.00000
     11       4.8279     -0.00000
     12       5.6177     -0.00000
     13       5.8916     -0.00000
     14       6.7876     -0.00000
     15       7.9211     -0.00000
     16       8.3900     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1470      1.00000
      2      -3.2050      1.00000
      3      -1.8268      1.00000
      4      -0.0421      1.00000
      5       1.2451      1.00000
      6       1.2570      1.00000
      7       1.7592      1.00000
      8       2.1842      1.00000
      9       2.9232      1.01729
     10       3.4447     -0.00820
     11       4.2077     -0.00000
     12       5.3054     -0.00000
     13       5.3715     -0.00000
     14       6.0356     -0.00000
     15       7.8636     -0.00000
     16       7.9421     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1470      1.00000
      2      -3.2050      1.00000
      3      -1.8268      1.00000
      4      -0.0421      1.00000
      5       1.2451      1.00000
      6       1.2570      1.00000
      7       1.7592      1.00000
      8       2.1842      1.00000
      9       2.9232      1.01729
     10       3.4447     -0.00820
     11       4.2077     -0.00000
     12       5.3054     -0.00000
     13       5.3715     -0.00000
     14       6.0356     -0.00000
     15       7.8608     -0.00000
     16       7.9149     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1470      1.00000
      2      -3.2050      1.00000
      3      -1.8268      1.00000
      4      -0.0421      1.00000
      5       1.2451      1.00000
      6       1.2570      1.00000
      7       1.7592      1.00000
      8       2.1842      1.00000
      9       2.9232      1.01729
     10       3.4447     -0.00820
     11       4.2077     -0.00000
     12       5.3054     -0.00000
     13       5.3715     -0.00000
     14       6.0356     -0.00000
     15       7.8658     -0.00000
     16       7.9150     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6693      1.00000
      2      -1.6379      1.00000
      3      -0.7506      1.00000
      4      -0.7218      1.00000
      5       0.3745      1.00000
      6       0.7458      1.00000
      7       1.0455      1.00000
      8       1.7853      1.00000
      9       2.3352      1.00000
     10       2.6000      1.00001
     11       3.9185     -0.00002
     12       5.2053     -0.00000
     13       5.4265     -0.00000
     14       5.6169     -0.00000
     15       7.3055     -0.00000
     16       7.6317     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6693      1.00000
      2      -1.6379      1.00000
      3      -0.7506      1.00000
      4      -0.7218      1.00000
      5       0.3745      1.00000
      6       0.7458      1.00000
      7       1.0455      1.00000
      8       1.7853      1.00000
      9       2.3352      1.00000
     10       2.6000      1.00001
     11       3.9185     -0.00002
     12       5.2053     -0.00000
     13       5.4265     -0.00000
     14       5.6169     -0.00000
     15       7.3059     -0.00000
     16       7.6685     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6693      1.00000
      2      -1.6379      1.00000
      3      -0.7506      1.00000
      4      -0.7218      1.00000
      5       0.3745      1.00000
      6       0.7458      1.00000
      7       1.0455      1.00000
      8       1.7853      1.00000
      9       2.3352      1.00000
     10       2.6000      1.00001
     11       3.9185     -0.00002
     12       5.2053     -0.00000
     13       5.4265     -0.00000
     14       5.6169     -0.00000
     15       7.3055     -0.00000
     16       7.6447     -0.00000
 Fermi energy:         3.2687361840

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8641      1.00000
      2      -9.9316      1.00000
      3      -8.5645      1.00000
      4      -6.6956      1.00000
      5      -4.2542      1.00000
      6      -1.5046      1.00000
      7       1.7474      1.00000
      8       4.6675     -0.00000
      9       5.3560     -0.00000
     10       7.9085     -0.00000
     11       8.0020     -0.00000
     12      11.8870      0.00000
     13      12.2019      0.00000
     14      16.0823      0.00000
     15      16.1052      0.00000
     16      16.2721      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6163      1.00000
      2      -9.6833      1.00000
      3      -8.3149      1.00000
      4      -6.4442      1.00000
      5      -3.9975      1.00000
      6      -1.2537      1.00000
      7       2.0018      1.00000
      8       4.8855     -0.00000
      9       5.5637     -0.00000
     10       8.1080     -0.00000
     11       8.1977     -0.00000
     12      12.0258      0.00000
     13      12.3034      0.00000
     14      12.8430      0.00000
     15      13.6109      0.00000
     16      14.2760      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6163      1.00000
      2      -9.6833      1.00000
      3      -8.3149      1.00000
      4      -6.4442      1.00000
      5      -3.9975      1.00000
      6      -1.2537      1.00000
      7       2.0018      1.00000
      8       4.8855     -0.00000
      9       5.5637     -0.00000
     10       8.1080     -0.00000
     11       8.1977     -0.00000
     12      12.0258      0.00000
     13      12.3034      0.00000
     14      12.8430      0.00000
     15      13.6109      0.00000
     16      14.2121      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6163      1.00000
      2      -9.6833      1.00000
      3      -8.3149      1.00000
      4      -6.4442      1.00000
      5      -3.9975      1.00000
      6      -1.2537      1.00000
      7       2.0018      1.00000
      8       4.8855     -0.00000
      9       5.5637     -0.00000
     10       8.1080     -0.00000
     11       8.1977     -0.00000
     12      12.0258      0.00000
     13      12.3034      0.00000
     14      12.8430      0.00000
     15      13.6109      0.00000
     16      14.2290      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8730      1.00000
      2      -8.9381      1.00000
      3      -7.5659      1.00000
      4      -5.6903      1.00000
      5      -3.2302      1.00000
      6      -0.5045      1.00000
      7       2.7380      1.00057
      8       5.5105     -0.00000
      9       6.1777     -0.00000
     10       8.3964     -0.00000
     11       8.7440      0.00000
     12       9.2866      0.00000
     13       9.7409      0.00000
     14      10.8153      0.00000
     15      12.2895      0.00000
     16      12.6464      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8730      1.00000
      2      -8.9381      1.00000
      3      -7.5659      1.00000
      4      -5.6903      1.00000
      5      -3.2302      1.00000
      6      -0.5045      1.00000
      7       2.7380      1.00057
      8       5.5105     -0.00000
      9       6.1777     -0.00000
     10       8.3964     -0.00000
     11       8.7440      0.00000
     12       9.2866      0.00000
     13       9.7409      0.00000
     14      10.8153      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      -9.8730      1.00000
      2      -8.9381      1.00000
      3      -7.5659      1.00000
      4      -5.6903      1.00000
      5      -3.2302      1.00000
      6      -0.5045      1.00000
      7       2.7380      1.00057
      8       5.5105     -0.00000
      9       6.1777     -0.00000
     10       8.3964     -0.00000
     11       8.7440      0.00000
     12       9.2866      0.00000
     13       9.7409      0.00000
     14      10.8153      0.00000
     15      12.2883      0.00000
     16      12.6294      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6332      1.00000
      2      -7.6948      1.00000
      3      -6.3162      1.00000
      4      -4.4355      1.00000
      5      -1.9640      1.00000
      6       0.7185      1.00000
      7       3.7500     -0.00175
      8       5.0369     -0.00000
      9       5.9740     -0.00000
     10       6.7152     -0.00000
     11       7.1841     -0.00000
     12       7.3337     -0.00000
     13       8.8188      0.00000
     14       9.7181      0.00000
     15       9.9625      0.00000
     16      10.8697      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6332      1.00000
      2      -7.6948      1.00000
      3      -6.3162      1.00000
      4      -4.4355      1.00000
      5      -1.9640      1.00000
      6       0.7185      1.00000
      7       3.7500     -0.00175
      8       5.0369     -0.00000
      9       5.9740     -0.00000
     10       6.7152     -0.00000
     11       7.1841     -0.00000
     12       7.3337     -0.00000
     13       8.8188      0.00000
     14       9.7181      0.00000
     15       9.9625      0.00000
     16      10.8696      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6332      1.00000
      2      -7.6948      1.00000
      3      -6.3162      1.00000
      4      -4.4355      1.00000
      5      -1.9640      1.00000
      6       0.7185      1.00000
      7       3.7500     -0.00175
      8       5.0369     -0.00000
      9       5.9740     -0.00000
     10       6.7152     -0.00000
     11       7.1841     -0.00000
     12       7.3337     -0.00000
     13       8.8188      0.00000
     14       9.7181      0.00000
     15       9.9625      0.00000
     16      10.8697      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8940      1.00000
      2      -5.9503      1.00000
      3      -4.5649      1.00000
      4      -2.6896      1.00000
      5      -0.2809      1.00000
      6       1.2189      1.00000
      7       2.1082      1.00000
      8       2.8699      1.00808
      9       3.7834     -0.00082
     10       5.4804     -0.00000
     11       5.7072     -0.00000
     12       7.7222     -0.00000
     13       8.1963     -0.00000
     14       8.6819     -0.00000
     15       9.9684      0.00000
     16      10.9028      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8940      1.00000
      2      -5.9503      1.00000
      3      -4.5649      1.00000
      4      -2.6896      1.00000
      5      -0.2809      1.00000
      6       1.2189      1.00000
      7       2.1082      1.00000
      8       2.8699      1.00808
      9       3.7834     -0.00082
     10       5.4804     -0.00000
     11       5.7072     -0.00000
     12       7.7222     -0.00000
     13       8.1963     -0.00000
     14       8.6819     -0.00000
     15       9.9684      0.00000
     16      10.9190      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8940      1.00000
      2      -5.9503      1.00000
      3      -4.5649      1.00000
      4      -2.6896      1.00000
      5      -0.2809      1.00000
      6       1.2189      1.00000
      7       2.1082      1.00000
      8       2.8699      1.00808
      9       3.7834     -0.00082
     10       5.4804     -0.00000
     11       5.7072     -0.00000
     12       7.7222     -0.00000
     13       8.1963     -0.00000
     14       8.6819     -0.00000
     15       9.9684      0.00000
     16      10.9442      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6515      1.00000
      2      -3.7047      1.00000
      3      -2.3329      1.00000
      4      -1.9183      1.00000
      5      -1.0624      1.00000
      6      -0.5167      1.00000
      7       0.5905      1.00000
      8       2.1866      1.00000
      9       2.5968      1.00001
     10       4.6605     -0.00000
     11       4.8762     -0.00000
     12       7.1642     -0.00000
     13       7.6312     -0.00000
     14       9.7788      0.00000
     15       9.9919      0.00000
     16      10.5007      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6515      1.00000
      2      -3.7047      1.00000
      3      -2.3329      1.00000
      4      -1.9183      1.00000
      5      -1.0624      1.00000
      6      -0.5167      1.00000
      7       0.5905      1.00000
      8       2.1866      1.00000
      9       2.5968      1.00001
     10       4.6605     -0.00000
     11       4.8762     -0.00000
     12       7.1642     -0.00000
     13       7.6312     -0.00000
     14       9.7809      0.00000
     15       9.9942      0.00000
     16      10.4574      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6515      1.00000
      2      -3.7047      1.00000
      3      -2.3329      1.00000
      4      -1.9183      1.00000
      5      -1.0624      1.00000
      6      -0.5167      1.00000
      7       0.5905      1.00000
      8       2.1866      1.00000
      9       2.5968      1.00001
     10       4.6605     -0.00000
     11       4.8762     -0.00000
     12       7.1642     -0.00000
     13       7.6312     -0.00000
     14       9.7789      0.00000
     15       9.9901      0.00000
     16      10.5031      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1208      1.00000
      2      -9.1866      1.00000
      3      -7.8156      1.00000
      4      -5.9416      1.00000
      5      -3.4855      1.00000
      6      -0.7534      1.00000
      7       2.4979      1.00000
      8       5.3108     -0.00000
      9       5.9758     -0.00000
     10       8.4881     -0.00000
     11       8.5521     -0.00000
     12      11.0045      0.00000
     13      11.0402      0.00000
     14      11.5438      0.00000
     15      11.6956      0.00000
     16      12.5669      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1208      1.00000
      2      -9.1866      1.00000
      3      -7.8156      1.00000
      4      -5.9416      1.00000
      5      -3.4855      1.00000
      6      -0.7534      1.00000
      7       2.4979      1.00000
      8       5.3108     -0.00000
      9       5.9758     -0.00000
     10       8.4881     -0.00000
     11       8.5521     -0.00000
     12      11.0045      0.00000
     13      11.0402      0.00000
     14      11.5439      0.00000
     15      11.6948      0.00000
     16      12.5774      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1208      1.00000
      2      -9.1866      1.00000
      3      -7.8156      1.00000
      4      -5.9416      1.00000
      5      -3.4855      1.00000
      6      -0.7534      1.00000
      7       2.4979      1.00000
      8       5.3108     -0.00000
      9       5.9758     -0.00000
     10       8.4881     -0.00000
     11       8.5521     -0.00000
     12      11.0045      0.00000
     13      11.0402      0.00000
     14      11.5437      0.00000
     15      11.6952      0.00000
     16      12.5489      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1293      1.00000
      2      -8.1924      1.00000
      3      -6.8163      1.00000
      4      -4.9373      1.00000
      5      -2.4682      1.00000
      6       0.2367      1.00000
      7       3.4259      0.01381
      8       6.0032     -0.00000
      9       6.7258     -0.00000
     10       7.3067     -0.00000
     11       7.9242     -0.00000
     12       8.9732      0.00000
     13       9.1718      0.00000
     14       9.5888      0.00000
     15       9.8194      0.00000
     16      10.2725      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1293      1.00000
      2      -8.1924      1.00000
      3      -6.8163      1.00000
      4      -4.9373      1.00000
      5      -2.4682      1.00000
      6       0.2367      1.00000
      7       3.4259      0.01381
      8       6.0032     -0.00000
      9       6.7258     -0.00000
     10       7.3067     -0.00000
     11       7.9242     -0.00000
     12       8.9732      0.00000
     13       9.1718      0.00000
     14       9.5888      0.00000
     15       9.8195      0.00000
     16      10.2722      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1293      1.00000
      2      -8.1924      1.00000
      3      -6.8163      1.00000
      4      -4.9373      1.00000
      5      -2.4682      1.00000
      6       0.2367      1.00000
      7       3.4259      0.01381
      8       6.0032     -0.00000
      9       6.7258     -0.00000
     10       7.3067     -0.00000
     11       7.9242     -0.00000
     12       8.9732      0.00000
     13       9.1718      0.00000
     14       9.5888      0.00000
     15       9.8194      0.00000
     16      10.2679      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1293      1.00000
      2      -8.1924      1.00000
      3      -6.8163      1.00000
      4      -4.9373      1.00000
      5      -2.4682      1.00000
      6       0.2367      1.00000
      7       3.4259      0.01381
      8       6.0032     -0.00000
      9       6.7258     -0.00000
     10       7.3067     -0.00000
     11       7.9242     -0.00000
     12       8.9732      0.00000
     13       9.1718      0.00000
     14       9.5888      0.00000
     15       9.8194      0.00000
     16      10.2670      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1293      1.00000
      2      -8.1924      1.00000
      3      -6.8163      1.00000
      4      -4.9373      1.00000
      5      -2.4682      1.00000
      6       0.2367      1.00000
      7       3.4259      0.01381
      8       6.0032     -0.00000
      9       6.7258     -0.00000
     10       7.3067     -0.00000
     11       7.9242     -0.00000
     12       8.9732      0.00000
     13       9.1718      0.00000
     14       9.5888      0.00000
     15       9.8194      0.00000
     16      10.2667      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1293      1.00000
      2      -8.1924      1.00000
      3      -6.8163      1.00000
      4      -4.9373      1.00000
      5      -2.4682      1.00000
      6       0.2367      1.00000
      7       3.4259      0.01381
      8       6.0032     -0.00000
      9       6.7258     -0.00000
     10       7.3067     -0.00000
     11       7.9242     -0.00000
     12       8.9732      0.00000
     13       9.1718      0.00000
     14       9.5888      0.00000
     15       9.8194      0.00000
     16      10.2670      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6397      1.00000
      2      -6.6986      1.00000
      3      -5.3155      1.00000
      4      -3.4351      1.00000
      5      -0.9724      1.00000
      6       1.6265      1.00000
      7       3.2065      0.75109
      8       4.2300     -0.00000
      9       5.1265     -0.00000
     10       5.6161     -0.00000
     11       7.1758     -0.00000
     12       7.5056     -0.00000
     13       8.0406     -0.00000
     14       8.5120     -0.00000
     15       9.0369      0.00000
     16       9.6386      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6397      1.00000
      2      -6.6986      1.00000
      3      -5.3155      1.00000
      4      -3.4351      1.00000
      5      -0.9724      1.00000
      6       1.6265      1.00000
      7       3.2065      0.75109
      8       4.2300     -0.00000
      9       5.1265     -0.00000
     10       5.6161     -0.00000
     11       7.1758     -0.00000
     12       7.5056     -0.00000
     13       8.0406     -0.00000
     14       8.5120     -0.00000
     15       9.0369      0.00000
     16       9.6399      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6397      1.00000
      2      -6.6986      1.00000
      3      -5.3155      1.00000
      4      -3.4351      1.00000
      5      -0.9724      1.00000
      6       1.6265      1.00000
      7       3.2065      0.75109
      8       4.2300     -0.00000
      9       5.1265     -0.00000
     10       5.6161     -0.00000
     11       7.1758     -0.00000
     12       7.5056     -0.00000
     13       8.0406     -0.00000
     14       8.5120     -0.00000
     15       9.0369      0.00000
     16       9.6385      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6397      1.00000
      2      -6.6986      1.00000
      3      -5.3155      1.00000
      4      -3.4351      1.00000
      5      -0.9724      1.00000
      6       1.6265      1.00000
      7       3.2065      0.75109
      8       4.2300     -0.00000
      9       5.1265     -0.00000
     10       5.6161     -0.00000
     11       7.1758     -0.00000
     12       7.5056     -0.00000
     13       8.0406     -0.00000
     14       8.5120     -0.00000
     15       9.0370      0.00000
     16       9.6386      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6397      1.00000
      2      -6.6986      1.00000
      3      -5.3155      1.00000
      4      -3.4351      1.00000
      5      -0.9724      1.00000
      6       1.6265      1.00000
      7       3.2065      0.75109
      8       4.2300     -0.00000
      9       5.1265     -0.00000
     10       5.6161     -0.00000
     11       7.1758     -0.00000
     12       7.5056     -0.00000
     13       8.0406     -0.00000
     14       8.5120     -0.00000
     15       9.0369      0.00000
     16       9.6386      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6397      1.00000
      2      -6.6986      1.00000
      3      -5.3155      1.00000
      4      -3.4351      1.00000
      5      -0.9724      1.00000
      6       1.6265      1.00000
      7       3.2065      0.75109
      8       4.2300     -0.00000
      9       5.1265     -0.00000
     10       5.6161     -0.00000
     11       7.1758     -0.00000
     12       7.5056     -0.00000
     13       8.0406     -0.00000
     14       8.5120     -0.00000
     15       9.0369      0.00000
     16       9.6388      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6481      1.00000
      2      -4.7022      1.00000
      3      -3.3170      1.00000
      4      -1.4734      1.00000
      5      -0.2253      1.00000
      6       0.4751      1.00000
      7       1.3367      1.00000
      8       2.4219      1.00000
      9       3.7927     -0.00067
     10       4.1116     -0.00000
     11       6.2520     -0.00000
     12       6.7087     -0.00000
     13       7.7275     -0.00000
     14       8.4591     -0.00000
     15       8.9347      0.00000
     16       9.4233      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6481      1.00000
      2      -4.7022      1.00000
      3      -3.3170      1.00000
      4      -1.4734      1.00000
      5      -0.2253      1.00000
      6       0.4751      1.00000
      7       1.3367      1.00000
      8       2.4219      1.00000
      9       3.7927     -0.00067
     10       4.1116     -0.00000
     11       6.2520     -0.00000
     12       6.7087     -0.00000
     13       7.7275     -0.00000
     14       8.4592     -0.00000
     15       8.9363      0.00000
     16       9.6604      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6481      1.00000
      2      -4.7022      1.00000
      3      -3.3170      1.00000
      4      -1.4734      1.00000
      5      -0.2253      1.00000
      6       0.4751      1.00000
      7       1.3367      1.00000
      8       2.4219      1.00000
      9       3.7927     -0.00067
     10       4.1116     -0.00000
     11       6.2520     -0.00000
     12       6.7087     -0.00000
     13       7.7275     -0.00000
     14       8.4591     -0.00000
     15       8.9347      0.00000
     16       9.4025      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6481      1.00000
      2      -4.7022      1.00000
      3      -3.3170      1.00000
      4      -1.4734      1.00000
      5      -0.2253      1.00000
      6       0.4751      1.00000
      7       1.3367      1.00000
      8       2.4219      1.00000
      9       3.7927     -0.00067
     10       4.1116     -0.00000
     11       6.2520     -0.00000
     12       6.7087     -0.00000
     13       7.7275     -0.00000
     14       8.4591     -0.00000
     15       8.9347      0.00000
     16       9.3996      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6481      1.00000
      2      -4.7022      1.00000
      3      -3.3170      1.00000
      4      -1.4734      1.00000
      5      -0.2253      1.00000
      6       0.4751      1.00000
      7       1.3367      1.00000
      8       2.4219      1.00000
      9       3.7927     -0.00067
     10       4.1116     -0.00000
     11       6.2520     -0.00000
     12       6.7087     -0.00000
     13       7.7275     -0.00000
     14       8.4591     -0.00000
     15       8.9347      0.00000
     16       9.4237      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6481      1.00000
      2      -4.7022      1.00000
      3      -3.3170      1.00000
      4      -1.4734      1.00000
      5      -0.2253      1.00000
      6       0.4751      1.00000
      7       1.3367      1.00000
      8       2.4219      1.00000
      9       3.7927     -0.00067
     10       4.1116     -0.00000
     11       6.2520     -0.00000
     12       6.7087     -0.00000
     13       7.7275     -0.00000
     14       8.4591     -0.00000
     15       8.9347      0.00000
     16       9.6423      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1697      1.00000
      2      -3.1407      1.00000
      3      -2.2235      1.00000
      4      -2.2114      1.00000
      5      -1.0755      1.00000
      6      -0.6801      1.00000
      7       0.8411      1.00000
      8       1.6000      1.00000
      9       3.5858     -0.02376
     10       3.7345     -0.00242
     11       5.8347     -0.00000
     12       6.2193     -0.00000
     13       7.3982     -0.00000
     14       8.1813     -0.00000
     15       9.0019      0.00000
     16       9.2902      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1697      1.00000
      2      -3.1407      1.00000
      3      -2.2235      1.00000
      4      -2.2114      1.00000
      5      -1.0755      1.00000
      6      -0.6801      1.00000
      7       0.8411      1.00000
      8       1.6000      1.00000
      9       3.5858     -0.02376
     10       3.7345     -0.00242
     11       5.8347     -0.00000
     12       6.2193     -0.00000
     13       7.3982     -0.00000
     14       8.1813     -0.00000
     15       9.0018      0.00000
     16       9.2900      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1697      1.00000
      2      -3.1407      1.00000
      3      -2.2235      1.00000
      4      -2.2114      1.00000
      5      -1.0755      1.00000
      6      -0.6801      1.00000
      7       0.8411      1.00000
      8       1.6000      1.00000
      9       3.5858     -0.02376
     10       3.7345     -0.00242
     11       5.8347     -0.00000
     12       6.2193     -0.00000
     13       7.3982     -0.00000
     14       8.1813     -0.00000
     15       9.0018      0.00000
     16       9.2895      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8880      1.00000
      2      -6.9479      1.00000
      3      -5.5658      1.00000
      4      -3.6851      1.00000
      5      -1.2157      1.00000
      6       1.4363      1.00000
      7       4.3274     -0.00000
      8       5.4870     -0.00000
      9       5.8761     -0.00000
     10       6.5020     -0.00000
     11       6.7990     -0.00000
     12       7.3094     -0.00000
     13       7.7822     -0.00000
     14       7.8900     -0.00000
     15       8.0288     -0.00000
     16       9.6342      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8880      1.00000
      2      -6.9479      1.00000
      3      -5.5658      1.00000
      4      -3.6851      1.00000
      5      -1.2157      1.00000
      6       1.4363      1.00000
      7       4.3274     -0.00000
      8       5.4870     -0.00000
      9       5.8761     -0.00000
     10       6.5020     -0.00000
     11       6.7990     -0.00000
     12       7.3094     -0.00000
     13       7.7822     -0.00000
     14       7.8900     -0.00000
     15       8.0288     -0.00000
     16       9.6039      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8880      1.00000
      2      -6.9479      1.00000
      3      -5.5658      1.00000
      4      -3.6851      1.00000
      5      -1.2157      1.00000
      6       1.4363      1.00000
      7       4.3274     -0.00000
      8       5.4870     -0.00000
      9       5.8761     -0.00000
     10       6.5020     -0.00000
     11       6.7990     -0.00000
     12       7.3094     -0.00000
     13       7.7822     -0.00000
     14       7.8900     -0.00000
     15       8.0288     -0.00000
     16       9.4404      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1457      1.00000
      2      -5.2017      1.00000
      3      -3.8147      1.00000
      4      -1.9483      1.00000
      5       0.4335      1.00000
      6       1.9453      1.00000
      7       2.7866      1.00170
      8       3.5261     -0.03496
      9       4.4464     -0.00000
     10       4.6337     -0.00000
     11       5.5034     -0.00000
     12       6.0792     -0.00000
     13       6.6421     -0.00000
     14       7.1714     -0.00000
     15       8.4618     -0.00000
     16       8.8311      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1457      1.00000
      2      -5.2017      1.00000
      3      -3.8147      1.00000
      4      -1.9483      1.00000
      5       0.4335      1.00000
      6       1.9453      1.00000
      7       2.7866      1.00170
      8       3.5261     -0.03496
      9       4.4464     -0.00000
     10       4.6337     -0.00000
     11       5.5034     -0.00000
     12       6.0792     -0.00000
     13       6.6421     -0.00000
     14       7.1714     -0.00000
     15       8.4917     -0.00000
     16       8.9326      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1457      1.00000
      2      -5.2017      1.00000
      3      -3.8147      1.00000
      4      -1.9483      1.00000
      5       0.4335      1.00000
      6       1.9453      1.00000
      7       2.7866      1.00170
      8       3.5261     -0.03496
      9       4.4464     -0.00000
     10       4.6337     -0.00000
     11       5.5034     -0.00000
     12       6.0792     -0.00000
     13       6.6421     -0.00000
     14       7.1714     -0.00000
     15       8.4731     -0.00000
     16       8.8611      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1457      1.00000
      2      -5.2017      1.00000
      3      -3.8147      1.00000
      4      -1.9483      1.00000
      5       0.4335      1.00000
      6       1.9453      1.00000
      7       2.7866      1.00170
      8       3.5261     -0.03496
      9       4.4464     -0.00000
     10       4.6337     -0.00000
     11       5.5034     -0.00000
     12       6.0792     -0.00000
     13       6.6421     -0.00000
     14       7.1714     -0.00000
     15       8.4618     -0.00000
     16       8.8289      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1457      1.00000
      2      -5.2017      1.00000
      3      -3.8147      1.00000
      4      -1.9483      1.00000
      5       0.4335      1.00000
      6       1.9453      1.00000
      7       2.7866      1.00170
      8       3.5261     -0.03496
      9       4.4464     -0.00000
     10       4.6337     -0.00000
     11       5.5034     -0.00000
     12       6.0792     -0.00000
     13       6.6421     -0.00000
     14       7.1714     -0.00000
     15       8.4644     -0.00000
     16       8.9580      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1457      1.00000
      2      -5.2017      1.00000
      3      -3.8147      1.00000
      4      -1.9483      1.00000
      5       0.4335      1.00000
      6       1.9453      1.00000
      7       2.7866      1.00170
      8       3.5261     -0.03496
      9       4.4464     -0.00000
     10       4.6337     -0.00000
     11       5.5034     -0.00000
     12       6.0792     -0.00000
     13       6.6421     -0.00000
     14       7.1714     -0.00000
     15       8.4698     -0.00000
     16       8.8447      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8990      1.00000
      2      -2.9570      1.00000
      3      -1.5907      1.00000
      4      -1.1668      1.00000
      5      -0.3299      1.00000
      6       0.2004      1.00000
      7       1.3169      1.00000
      8       2.8112      1.00282
      9       3.1879      0.81337
     10       4.1134     -0.00000
     11       4.8279     -0.00000
     12       5.6177     -0.00000
     13       5.8916     -0.00000
     14       6.7876     -0.00000
     15       7.9207     -0.00000
     16       8.2923     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8990      1.00000
      2      -2.9570      1.00000
      3      -1.5907      1.00000
      4      -1.1668      1.00000
      5      -0.3299      1.00000
      6       0.2004      1.00000
      7       1.3169      1.00000
      8       2.8112      1.00282
      9       3.1879      0.81337
     10       4.1134     -0.00000
     11       4.8279     -0.00000
     12       5.6177     -0.00000
     13       5.8916     -0.00000
     14       6.7876     -0.00000
     15       7.9207     -0.00000
     16       8.3385     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8990      1.00000
      2      -2.9570      1.00000
      3      -1.5907      1.00000
      4      -1.1668      1.00000
      5      -0.3299      1.00000
      6       0.2004      1.00000
      7       1.3169      1.00000
      8       2.8112      1.00282
      9       3.1879      0.81337
     10       4.1134     -0.00000
     11       4.8279     -0.00000
     12       5.6177     -0.00000
     13       5.8916     -0.00000
     14       6.7876     -0.00000
     15       7.9207     -0.00000
     16       8.3029     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8990      1.00000
      2      -2.9570      1.00000
      3      -1.5907      1.00000
      4      -1.1668      1.00000
      5      -0.3299      1.00000
      6       0.2004      1.00000
      7       1.3169      1.00000
      8       2.8112      1.00282
      9       3.1879      0.81337
     10       4.1134     -0.00000
     11       4.8279     -0.00000
     12       5.6177     -0.00000
     13       5.8916     -0.00000
     14       6.7876     -0.00000
     15       7.9209     -0.00000
     16       8.3924     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8990      1.00000
      2      -2.9570      1.00000
      3      -1.5907      1.00000
      4      -1.1668      1.00000
      5      -0.3299      1.00000
      6       0.2004      1.00000
      7       1.3169      1.00000
      8       2.8112      1.00282
      9       3.1879      0.81337
     10       4.1134     -0.00000
     11       4.8279     -0.00000
     12       5.6177     -0.00000
     13       5.8916     -0.00000
     14       6.7876     -0.00000
     15       7.9208     -0.00000
     16       8.3400     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8990      1.00000
      2      -2.9570      1.00000
      3      -1.5907      1.00000
      4      -1.1668      1.00000
      5      -0.3299      1.00000
      6       0.2004      1.00000
      7       1.3169      1.00000
      8       2.8112      1.00282
      9       3.1879      0.81337
     10       4.1134     -0.00000
     11       4.8279     -0.00000
     12       5.6177     -0.00000
     13       5.8916     -0.00000
     14       6.7876     -0.00000
     15       7.9233     -0.00000
     16       8.3522     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1470      1.00000
      2      -3.2050      1.00000
      3      -1.8268      1.00000
      4      -0.0421      1.00000
      5       1.2451      1.00000
      6       1.2570      1.00000
      7       1.7592      1.00000
      8       2.1842      1.00000
      9       2.9232      1.01729
     10       3.4447     -0.00820
     11       4.2077     -0.00000
     12       5.3054     -0.00000
     13       5.3715     -0.00000
     14       6.0356     -0.00000
     15       7.8654     -0.00000
     16       7.9226     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1470      1.00000
      2      -3.2050      1.00000
      3      -1.8268      1.00000
      4      -0.0421      1.00000
      5       1.2451      1.00000
      6       1.2570      1.00000
      7       1.7592      1.00000
      8       2.1842      1.00000
      9       2.9232      1.01729
     10       3.4447     -0.00820
     11       4.2077     -0.00000
     12       5.3054     -0.00000
     13       5.3715     -0.00000
     14       6.0356     -0.00000
     15       7.8557     -0.00000
     16       7.9158     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1470      1.00000
      2      -3.2050      1.00000
      3      -1.8268      1.00000
      4      -0.0421      1.00000
      5       1.2451      1.00000
      6       1.2570      1.00000
      7       1.7592      1.00000
      8       2.1842      1.00000
      9       2.9232      1.01729
     10       3.4447     -0.00820
     11       4.2077     -0.00000
     12       5.3054     -0.00000
     13       5.3715     -0.00000
     14       6.0356     -0.00000
     15       7.8632     -0.00000
     16       7.9154     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6693      1.00000
      2      -1.6379      1.00000
      3      -0.7506      1.00000
      4      -0.7218      1.00000
      5       0.3745      1.00000
      6       0.7458      1.00000
      7       1.0455      1.00000
      8       1.7853      1.00000
      9       2.3352      1.00000
     10       2.6000      1.00001
     11       3.9185     -0.00002
     12       5.2053     -0.00000
     13       5.4265     -0.00000
     14       5.6169     -0.00000
     15       7.3057     -0.00000
     16       7.6520     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6693      1.00000
      2      -1.6379      1.00000
      3      -0.7506      1.00000
      4      -0.7218      1.00000
      5       0.3745      1.00000
      6       0.7458      1.00000
      7       1.0455      1.00000
      8       1.7853      1.00000
      9       2.3352      1.00000
     10       2.6000      1.00001
     11       3.9185     -0.00002
     12       5.2053     -0.00000
     13       5.4265     -0.00000
     14       5.6169     -0.00000
     15       7.3057     -0.00000
     16       7.6319     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6693      1.00000
      2      -1.6379      1.00000
      3      -0.7506      1.00000
      4      -0.7218      1.00000
      5       0.3745      1.00000
      6       0.7458      1.00000
      7       1.0455      1.00000
      8       1.7853      1.00000
      9       2.3352      1.00000
     10       2.6000      1.00001
     11       3.9185     -0.00002
     12       5.2053     -0.00000
     13       5.4265     -0.00000
     14       5.6169     -0.00000
     15       7.3056     -0.00000
     16       7.6378     -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  -0.067  -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   2.118  -0.000  -0.000  -0.328   0.000   0.000
 -0.067   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      0.0012: real time      0.0012
    FORHF :  cpu time    199.9168: real time    200.6618
    FORNL :  cpu time      0.2583: real time      0.2601
    FORCOR:  cpu time      1.2560: real time      1.2588
    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
 -----------------------------------------------------------------------------------------------
   -.431E-05 0.716E-07 0.183E+03   0.505E-13 0.258E-13 -.182E+03   0.525E-05 -.515E-06 -.124E+01
   0.186E-05 -.306E-05 0.914E+02   -.452E-14 0.431E-14 -.915E+02   -.345E-05 0.362E-05 0.355E+00
   0.946E-06 -.193E-05 0.237E+00   -.146E-12 -.904E-13 -.135E+00   0.677E-06 0.271E-05 -.185E+00
   0.469E-05 -.130E-05 -.930E+02   0.145E-12 0.895E-13 0.929E+02   -.635E-05 0.199E-05 0.643E-01
   -.152E-05 0.402E-05 -.182E+03   -.412E-13 -.257E-13 0.181E+03   0.259E-05 -.501E-05 0.972E+00
 -----------------------------------------------------------------------------------------------
   0.214E-05 -.214E-05 0.585E-01   0.439E-14 0.346E-14 0.000E+00   -.128E-05 0.279E-05 -.343E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001     -0.000001     -0.096687
      0.00000      0.00000      2.33311        -0.000002      0.000000      0.192479
      1.42873      0.82488      4.66621         0.000001      0.000000     -0.082768
      2.85746      1.64976      6.96558        -0.000001      0.000001      0.007028
      0.00000      0.00000      9.34819         0.000000     -0.000001     -0.020052
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000001      0.023409


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88668204 eV

  energy  without entropy=      -13.88610286  energy(sigma->0) =      -13.88648898
 
 d Force =-0.1847278E-04[-0.245E-04,-0.125E-04]  d Energy =-0.1272061E-04-0.575E-05
 d Force = 0.1489657E+00[ 0.149E+00, 0.149E+00]  d Ewald  = 0.1489658E+00-0.140E-08


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


    POTLOK:  cpu time      1.2588: real time      1.2616


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.218E-04   g(Stress)= 0.000E+00

 retain information from N=  2 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.3933
 eigenvalue spectrum of G is  1.4978  3.2888


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


    WAVPRE:  cpu time      0.0041: real time      0.0529
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0506: real time      0.0508
    POTLOK:  cpu time      1.2555: real time      1.2584
    EDDIAG:  cpu time    259.3072: real time    260.2947
    CHARGE:  cpu time      0.1415: real time      0.1421
 writing wavefunctions
     LOOP+:  cpu time   3334.0395: real time   3347.0426


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


    POTLOK:  cpu time      0.4571: real time      0.4584
    SETDIJ:  cpu time      0.7971: real time      0.7988
    TRIAL :  cpu time    259.6441: real time    260.6532
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1422: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time    261.0484: real time    262.0614

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1945098E-02  (-0.8262439E-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  =       406.60208397
  -Hartree energ DENC   =      -705.36275373
  -exchange      EXHF   =        33.32225812
  -V(xc)+E(xc)   XCENC  =       -83.53612110
  PAW double counting   =    101713.55946485  -101612.60589636
  entropy T*S    EENTRO =        -0.00058694
  eigenvalues    EBANDS =       -34.44463161
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88473623 eV

  energy without entropy =      -13.88414930  energy(sigma->0) =      -13.88454059
  exchange ACFDT corr.  =        -0.00314784  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4576: real time      0.4590
    SETDIJ:  cpu time      0.7942: real time      0.7959
    TRIAL :  cpu time    260.6362: real time    261.6438
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1419: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time    262.0326: real time    263.0439

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9896605E-03  (-0.7556752E-02)
 number of electron      15.0000000 magnetization      -0.0000001
 augmentation part       -0.0011416 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.60208397
  -Hartree energ DENC   =      -705.20076246
  -exchange      EXHF   =        33.32135862
  -V(xc)+E(xc)   XCENC  =       -83.53640280
  PAW double counting   =    101710.64666306  -101609.69305177
  entropy T*S    EENTRO =        -0.00056114
  eigenvalues    EBANDS =       -34.60443251
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88374657 eV

  energy without entropy =      -13.88318543  energy(sigma->0) =      -13.88355953
  exchange ACFDT corr.  =        -0.00322737  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4571: real time      0.4587
    SETDIJ:  cpu time      0.7981: real time      0.7998
    TRIAL :  cpu time    260.1604: real time    261.1544
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1420: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time    261.5603: real time    262.5581

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2597814E-02  (-0.6452873E-04)
 number of electron      15.0000000 magnetization      -0.0000000
 augmentation part       -0.0011429 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.60208397
  -Hartree energ DENC   =      -705.18500111
  -exchange      EXHF   =        33.32113440
  -V(xc)+E(xc)   XCENC  =       -83.53651127
  PAW double counting   =    101711.78177899  -101610.82819058
  entropy T*S    EENTRO =        -0.00055256
  eigenvalues    EBANDS =       -34.62246189
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88634439 eV

  energy without entropy =      -13.88579183  energy(sigma->0) =      -13.88616020
  exchange ACFDT corr.  =        -0.00316557  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4574: real time      0.4587
    SETDIJ:  cpu time      0.7968: real time      0.7985
    TRIAL :  cpu time    260.3458: real time    261.3313
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1423: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time    261.7450: real time    262.7341

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5634550E-04  (-0.1101189E-02)
 number of electron      15.0000000 magnetization       0.0000000
 augmentation part       -0.0011446 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.60208397
  -Hartree energ DENC   =      -705.20033861
  -exchange      EXHF   =        33.32104681
  -V(xc)+E(xc)   XCENC  =       -83.53654839
  PAW double counting   =    101711.44900619  -101610.49544244
  entropy T*S    EENTRO =        -0.00056167
  eigenvalues    EBANDS =       -34.60703996
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88640073 eV

  energy without entropy =      -13.88583906  energy(sigma->0) =      -13.88621351
  exchange ACFDT corr.  =        -0.00316297  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4573: real time      0.4586
    SETDIJ:  cpu time      0.7956: real time      0.7972
    TRIAL :  cpu time    260.0790: real time    261.0661
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1418: real time      0.1424
    --------------------------------------------
      LOOP:  cpu time    261.4763: real time    262.4670

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1568401E-03  (-0.1063596E-02)
 number of electron      15.0000000 magnetization       0.0000001
 augmentation part       -0.0011466 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.60208397
  -Hartree energ DENC   =      -705.20070624
  -exchange      EXHF   =        33.32100125
  -V(xc)+E(xc)   XCENC  =       -83.53655889
  PAW double counting   =    101710.49378578  -101609.54024139
  entropy T*S    EENTRO =        -0.00054946
  eigenvalues    EBANDS =       -34.60643095
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88624389 eV

  energy without entropy =      -13.88569443  energy(sigma->0) =      -13.88606074
  exchange ACFDT corr.  =        -0.00316769  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4572: real time      0.4585
    SETDIJ:  cpu time      0.7967: real time      0.7983
    TRIAL :  cpu time    260.3869: real time    261.3690
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1413: real time      0.1420
    --------------------------------------------
      LOOP:  cpu time    261.7848: real time    262.7703

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3623775E-03  (-0.1221043E-04)
 number of electron      15.0000000 magnetization       0.0000001
 augmentation part       -0.0011479 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.60208397
  -Hartree energ DENC   =      -705.21508063
  -exchange      EXHF   =        33.32115533
  -V(xc)+E(xc)   XCENC  =       -83.53651790
  PAW double counting   =    101711.01534383  -101610.06181805
  entropy T*S    EENTRO =        -0.00055169
  eigenvalues    EBANDS =       -34.59260761
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88660627 eV

  energy without entropy =      -13.88605458  energy(sigma->0) =      -13.88642237
  exchange ACFDT corr.  =        -0.00316025  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4565: real time      0.4578
    SETDIJ:  cpu time      0.7956: real time      0.7973
    TRIAL :  cpu time    258.7180: real time    259.6675
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1423: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time    260.1149: real time    261.0680

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1083894E-04  (-0.1533182E-03)
 number of electron      15.0000000 magnetization       0.0000001
 augmentation part       -0.0011484 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.60208397
  -Hartree energ DENC   =      -705.20894536
  -exchange      EXHF   =        33.32121098
  -V(xc)+E(xc)   XCENC  =       -83.53649947
  PAW double counting   =    101711.29693271  -101610.34340897
  entropy T*S    EENTRO =        -0.00055705
  eigenvalues    EBANDS =       -34.59882353
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88661711 eV

  energy without entropy =      -13.88606006  energy(sigma->0) =      -13.88643143
  exchange ACFDT corr.  =        -0.00316071  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4566: real time      0.4578
    SETDIJ:  cpu time      0.7954: real time      0.7969
    TRIAL :  cpu time    258.1004: real time    259.0465
    CORREC:  cpu time      0.0023: real time      0.0024
    CHARGE:  cpu time      0.1413: real time      0.1420
    --------------------------------------------
      LOOP:  cpu time    259.4964: real time    260.4460

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2201443E-04  (-0.1492645E-03)
 number of electron      15.0000000 magnetization       0.0000002
 augmentation part       -0.0011486 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.60208397
  -Hartree energ DENC   =      -705.20613542
  -exchange      EXHF   =        33.32123043
  -V(xc)+E(xc)   XCENC  =       -83.53648910
  PAW double counting   =    101711.66984473  -101610.71632931
  entropy T*S    EENTRO =        -0.00055034
  eigenvalues    EBANDS =       -34.60162762
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88659509 eV

  energy without entropy =      -13.88604475  energy(sigma->0) =      -13.88641165
  exchange ACFDT corr.  =        -0.00316287  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4566: real time      0.4580
    SETDIJ:  cpu time      0.7964: real time      0.7979
    TRIAL :  cpu time    258.9134: real time    259.8563
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1413: real time      0.1419
    --------------------------------------------
      LOOP:  cpu time    260.3104: real time    261.2568

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5089041E-04  (-0.1862590E-05)
 number of electron      15.0000000 magnetization       0.0000002
 augmentation part       -0.0011483 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.60208397
  -Hartree energ DENC   =      -705.22097099
  -exchange      EXHF   =        33.32130440
  -V(xc)+E(xc)   XCENC  =       -83.53646550
  PAW double counting   =    101712.65413514  -101611.70060263
  entropy T*S    EENTRO =        -0.00054992
  eigenvalues    EBANDS =       -34.58696429
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88664598 eV

  energy without entropy =      -13.88609606  energy(sigma->0) =      -13.88646268
  exchange ACFDT corr.  =        -0.00315950  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4567: real time      0.4580
    SETDIJ:  cpu time      0.7959: real time      0.7974
    TRIAL :  cpu time    258.5746: real time    259.5180
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1420: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time    259.9716: real time    260.9186

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1674924E-05  (-0.2149934E-04)
 number of electron      15.0000000 magnetization       0.0000002
 augmentation part       -0.0011478 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.60208397
  -Hartree energ DENC   =      -705.22207820
  -exchange      EXHF   =        33.32129866
  -V(xc)+E(xc)   XCENC  =       -83.53646701
  PAW double counting   =    101713.52146126  -101612.56792386
  entropy T*S    EENTRO =        -0.00055304
  eigenvalues    EBANDS =       -34.58585682
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88664766 eV

  energy without entropy =      -13.88609462  energy(sigma->0) =      -13.88646331
  exchange ACFDT corr.  =        -0.00315927  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4568: real time      0.4581
    SETDIJ:  cpu time      0.7957: real time      0.7973
    TRIAL :  cpu time    258.4617: real time    259.4183
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1409: real time      0.1416
    --------------------------------------------
      LOOP:  cpu time    259.8577: real time    260.8179

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3060841E-05  (-0.2116301E-04)
 number of electron      15.0000000 magnetization       0.0000002
 augmentation part       -0.0011474 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.60208397
  -Hartree energ DENC   =      -705.21414060
  -exchange      EXHF   =        33.32125168
  -V(xc)+E(xc)   XCENC  =       -83.53648180
  PAW double counting   =    101714.29144351  -101613.33789671
  entropy T*S    EENTRO =        -0.00055175
  eigenvalues    EBANDS =       -34.59373585
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88664460 eV

  energy without entropy =      -13.88609285  energy(sigma->0) =      -13.88646068
  exchange ACFDT corr.  =        -0.00316072  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4561: real time      0.4574
    SETDIJ:  cpu time      0.7950: real time      0.7964
    TRIAL :  cpu time    258.0716: real time    259.0410
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    259.2777: real time    260.3514
    CHARGE:  cpu time      0.1409: real time      0.1416
    --------------------------------------------
      LOOP:  cpu time    518.7441: real time    520.7906

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7185796E-05  (-0.3584620E-06)
 number of electron      15.0000000 magnetization       0.0000002
 augmentation part       -0.0011470 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.60208397
  -Hartree energ DENC   =      -705.21301681
  -exchange      EXHF   =        33.32124051
  -V(xc)+E(xc)   XCENC  =       -83.53648603
  PAW double counting   =    101715.20856402  -101614.25500892
  entropy T*S    EENTRO =        -0.00055139
  eigenvalues    EBANDS =       -34.59486347
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88665178 eV

  energy without entropy =      -13.88610039  energy(sigma->0) =      -13.88646799
  exchange ACFDT corr.  =        -0.00316002  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0600


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7844       2 -69.6974       3 -69.7634       4 -69.7104       5 -69.8336
 
 
 
 E-fermi :   3.2688     XC(G=0):  -5.1133     alpha+bet : -8.9779

 Fermi energy:         3.2687666055

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8639      1.00000
      2      -9.9295      1.00000
      3      -8.5630      1.00000
      4      -6.6968      1.00000
      5      -4.2551      1.00000
      6      -1.5050      1.00000
      7       1.7465      1.00000
      8       4.6656     -0.00000
      9       5.3558     -0.00000
     10       7.9081     -0.00000
     11       8.0013     -0.00000
     12      11.8866      0.00000
     13      12.2013      0.00000
     14      16.0779      0.00000
     15      16.1161      0.00000
     16      16.1453      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6162      1.00000
      2      -9.6812      1.00000
      3      -8.3134      1.00000
      4      -6.4453      1.00000
      5      -3.9984      1.00000
      6      -1.2541      1.00000
      7       2.0009      1.00000
      8       4.8836     -0.00000
      9       5.5634     -0.00000
     10       8.1076     -0.00000
     11       8.1970     -0.00000
     12      12.0256      0.00000
     13      12.3028      0.00000
     14      12.8432      0.00000
     15      13.6123      0.00000
     16      14.1985      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6162      1.00000
      2      -9.6812      1.00000
      3      -8.3134      1.00000
      4      -6.4453      1.00000
      5      -3.9984      1.00000
      6      -1.2541      1.00000
      7       2.0009      1.00000
      8       4.8836     -0.00000
      9       5.5634     -0.00000
     10       8.1076     -0.00000
     11       8.1970     -0.00000
     12      12.0256      0.00000
     13      12.3028      0.00000
     14      12.8432      0.00000
     15      13.6123      0.00000
     16      14.2133      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6162      1.00000
      2      -9.6812      1.00000
      3      -8.3134      1.00000
      4      -6.4453      1.00000
      5      -3.9984      1.00000
      6      -1.2541      1.00000
      7       2.0009      1.00000
      8       4.8836     -0.00000
      9       5.5634     -0.00000
     10       8.1076     -0.00000
     11       8.1970     -0.00000
     12      12.0256      0.00000
     13      12.3028      0.00000
     14      12.8432      0.00000
     15      13.6124      0.00000
     16      14.4003      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8729      1.00000
      2      -8.9361      1.00000
      3      -7.5643      1.00000
      4      -5.6915      1.00000
      5      -3.2311      1.00000
      6      -0.5049      1.00000
      7       2.7371      1.00056
      8       5.5087     -0.00000
      9       6.1774     -0.00000
     10       8.3963     -0.00000
     11       8.7435      0.00000
     12       9.2866      0.00000
     13       9.7424      0.00000
     14      10.8169      0.00000
     15      12.2878      0.00000
     16      12.6298      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8729      1.00000
      2      -8.9361      1.00000
      3      -7.5643      1.00000
      4      -5.6915      1.00000
      5      -3.2311      1.00000
      6      -0.5049      1.00000
      7       2.7371      1.00056
      8       5.5087     -0.00000
      9       6.1774     -0.00000
     10       8.3963     -0.00000
     11       8.7435      0.00000
     12       9.2866      0.00000
     13       9.7424      0.00000
     14      10.8169      0.00000
     15      12.3577      0.00000
     16      12.6360      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8729      1.00000
      2      -8.9361      1.00000
      3      -7.5643      1.00000
      4      -5.6915      1.00000
      5      -3.2311      1.00000
      6      -0.5049      1.00000
      7       2.7371      1.00056
      8       5.5087     -0.00000
      9       6.1774     -0.00000
     10       8.3963     -0.00000
     11       8.7435      0.00000
     12       9.2866      0.00000
     13       9.7424      0.00000
     14      10.8169      0.00000
     15      12.2874      0.00000
     16      12.6293      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6330      1.00000
      2      -7.6928      1.00000
      3      -6.3147      1.00000
      4      -4.4367      1.00000
      5      -1.9649      1.00000
      6       0.7180      1.00000
      7       3.7493     -0.00176
      8       5.0371     -0.00000
      9       5.9760     -0.00000
     10       6.7137     -0.00000
     11       7.1843     -0.00000
     12       7.3343     -0.00000
     13       8.8178      0.00000
     14       9.7177      0.00000
     15       9.9618      0.00000
     16      11.0384      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6330      1.00000
      2      -7.6928      1.00000
      3      -6.3147      1.00000
      4      -4.4367      1.00000
      5      -1.9649      1.00000
      6       0.7180      1.00000
      7       3.7493     -0.00176
      8       5.0371     -0.00000
      9       5.9760     -0.00000
     10       6.7137     -0.00000
     11       7.1843     -0.00000
     12       7.3343     -0.00000
     13       8.8178      0.00000
     14       9.7177      0.00000
     15       9.9618      0.00000
     16      10.8690      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6330      1.00000
      2      -7.6928      1.00000
      3      -6.3147      1.00000
      4      -4.4367      1.00000
      5      -1.9649      1.00000
      6       0.7180      1.00000
      7       3.7493     -0.00176
      8       5.0371     -0.00000
      9       5.9760     -0.00000
     10       6.7137     -0.00000
     11       7.1843     -0.00000
     12       7.3343     -0.00000
     13       8.8178      0.00000
     14       9.7177      0.00000
     15       9.9618      0.00000
     16      10.8690      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8938      1.00000
      2      -5.9482      1.00000
      3      -4.5633      1.00000
      4      -2.6908      1.00000
      5      -0.2816      1.00000
      6       1.2192      1.00000
      7       2.1093      1.00000
      8       2.8704      1.00819
      9       3.7850     -0.00079
     10       5.4794     -0.00000
     11       5.7062     -0.00000
     12       7.7213     -0.00000
     13       8.1946     -0.00000
     14       8.6816     -0.00000
     15       9.9682      0.00000
     16      10.9609      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8938      1.00000
      2      -5.9482      1.00000
      3      -4.5633      1.00000
      4      -2.6908      1.00000
      5      -0.2816      1.00000
      6       1.2192      1.00000
      7       2.1093      1.00000
      8       2.8704      1.00819
      9       3.7850     -0.00079
     10       5.4794     -0.00000
     11       5.7062     -0.00000
     12       7.7213     -0.00000
     13       8.1946     -0.00000
     14       8.6816     -0.00000
     15       9.9680      0.00000
     16      10.9357      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8938      1.00000
      2      -5.9482      1.00000
      3      -4.5633      1.00000
      4      -2.6908      1.00000
      5      -0.2816      1.00000
      6       1.2192      1.00000
      7       2.1093      1.00000
      8       2.8704      1.00819
      9       3.7850     -0.00079
     10       5.4794     -0.00000
     11       5.7062     -0.00000
     12       7.7213     -0.00000
     13       8.1946     -0.00000
     14       8.6816     -0.00000
     15       9.9680      0.00000
     16      10.9013      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6513      1.00000
      2      -3.7025      1.00000
      3      -2.3312      1.00000
      4      -1.9180      1.00000
      5      -1.0607      1.00000
      6      -0.5168      1.00000
      7       0.5915      1.00000
      8       2.1858      1.00000
      9       2.5955      1.00001
     10       4.6604     -0.00000
     11       4.8750     -0.00000
     12       7.1637     -0.00000
     13       7.6305     -0.00000
     14       9.7775      0.00000
     15       9.9894      0.00000
     16      10.4994      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6513      1.00000
      2      -3.7025      1.00000
      3      -2.3312      1.00000
      4      -1.9180      1.00000
      5      -1.0607      1.00000
      6      -0.5168      1.00000
      7       0.5915      1.00000
      8       2.1858      1.00000
      9       2.5955      1.00001
     10       4.6604     -0.00000
     11       4.8750     -0.00000
     12       7.1637     -0.00000
     13       7.6305     -0.00000
     14       9.7775      0.00000
     15       9.9899      0.00000
     16      10.5065      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6513      1.00000
      2      -3.7025      1.00000
      3      -2.3312      1.00000
      4      -1.9180      1.00000
      5      -1.0607      1.00000
      6      -0.5168      1.00000
      7       0.5915      1.00000
      8       2.1858      1.00000
      9       2.5955      1.00001
     10       4.6604     -0.00000
     11       4.8750     -0.00000
     12       7.1637     -0.00000
     13       7.6305     -0.00000
     14       9.7775      0.00000
     15       9.9889      0.00000
     16      10.5060      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1207      1.00000
      2      -9.1845      1.00000
      3      -7.8141      1.00000
      4      -5.9428      1.00000
      5      -3.4864      1.00000
      6      -0.7539      1.00000
      7       2.4971      1.00000
      8       5.3089     -0.00000
      9       5.9755     -0.00000
     10       8.4877     -0.00000
     11       8.5515     -0.00000
     12      11.0043      0.00000
     13      11.0404      0.00000
     14      11.5451      0.00000
     15      11.6969      0.00000
     16      12.5996      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1207      1.00000
      2      -9.1845      1.00000
      3      -7.8141      1.00000
      4      -5.9428      1.00000
      5      -3.4864      1.00000
      6      -0.7539      1.00000
      7       2.4971      1.00000
      8       5.3089     -0.00000
      9       5.9755     -0.00000
     10       8.4877     -0.00000
     11       8.5515     -0.00000
     12      11.0043      0.00000
     13      11.0404      0.00000
     14      11.5452      0.00000
     15      11.6972      0.00000
     16      12.5651      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1207      1.00000
      2      -9.1845      1.00000
      3      -7.8141      1.00000
      4      -5.9428      1.00000
      5      -3.4864      1.00000
      6      -0.7539      1.00000
      7       2.4971      1.00000
      8       5.3089     -0.00000
      9       5.9755     -0.00000
     10       8.4877     -0.00000
     11       8.5515     -0.00000
     12      11.0043      0.00000
     13      11.0404      0.00000
     14      11.5452      0.00000
     15      11.6984      0.00000
     16      12.5832      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1291      1.00000
      2      -8.1904      1.00000
      3      -6.8148      1.00000
      4      -4.9385      1.00000
      5      -2.4690      1.00000
      6       0.2362      1.00000
      7       3.4250      0.01472
      8       6.0019     -0.00000
      9       6.7255     -0.00000
     10       7.3065     -0.00000
     11       7.9261     -0.00000
     12       8.9732      0.00000
     13       9.1732      0.00000
     14       9.5882      0.00000
     15       9.8195      0.00000
     16      10.2679      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1291      1.00000
      2      -8.1904      1.00000
      3      -6.8148      1.00000
      4      -4.9385      1.00000
      5      -2.4690      1.00000
      6       0.2362      1.00000
      7       3.4250      0.01472
      8       6.0019     -0.00000
      9       6.7255     -0.00000
     10       7.3065     -0.00000
     11       7.9261     -0.00000
     12       8.9732      0.00000
     13       9.1732      0.00000
     14       9.5882      0.00000
     15       9.8195      0.00000
     16      10.2680      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1291      1.00000
      2      -8.1904      1.00000
      3      -6.8148      1.00000
      4      -4.9385      1.00000
      5      -2.4690      1.00000
      6       0.2362      1.00000
      7       3.4250      0.01472
      8       6.0019     -0.00000
      9       6.7255     -0.00000
     10       7.3065     -0.00000
     11       7.9261     -0.00000
     12       8.9732      0.00000
     13       9.1732      0.00000
     14       9.5882      0.00000
     15       9.8195      0.00000
     16      10.2682      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1291      1.00000
      2      -8.1904      1.00000
      3      -6.8148      1.00000
      4      -4.9385      1.00000
      5      -2.4690      1.00000
      6       0.2362      1.00000
      7       3.4250      0.01472
      8       6.0019     -0.00000
      9       6.7255     -0.00000
     10       7.3065     -0.00000
     11       7.9261     -0.00000
     12       8.9732      0.00000
     13       9.1732      0.00000
     14       9.5882      0.00000
     15       9.8195      0.00000
     16      10.2679      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1291      1.00000
      2      -8.1904      1.00000
      3      -6.8148      1.00000
      4      -4.9385      1.00000
      5      -2.4690      1.00000
      6       0.2362      1.00000
      7       3.4250      0.01472
      8       6.0019     -0.00000
      9       6.7255     -0.00000
     10       7.3065     -0.00000
     11       7.9261     -0.00000
     12       8.9732      0.00000
     13       9.1732      0.00000
     14       9.5882      0.00000
     15       9.8195      0.00000
     16      10.2687      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1291      1.00000
      2      -8.1904      1.00000
      3      -6.8148      1.00000
      4      -4.9385      1.00000
      5      -2.4690      1.00000
      6       0.2362      1.00000
      7       3.4250      0.01472
      8       6.0019     -0.00000
      9       6.7255     -0.00000
     10       7.3065     -0.00000
     11       7.9261     -0.00000
     12       8.9732      0.00000
     13       9.1732      0.00000
     14       9.5882      0.00000
     15       9.8195      0.00000
     16      10.2679      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6396      1.00000
      2      -6.6965      1.00000
      3      -5.3139      1.00000
      4      -3.4363      1.00000
      5      -0.9733      1.00000
      6       1.6261      1.00000
      7       3.2066      0.74896
      8       4.2318     -0.00000
      9       5.1264     -0.00000
     10       5.6174     -0.00000
     11       7.1745     -0.00000
     12       7.5046     -0.00000
     13       8.0403     -0.00000
     14       8.5118     -0.00000
     15       9.0379      0.00000
     16       9.6388      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6396      1.00000
      2      -6.6965      1.00000
      3      -5.3139      1.00000
      4      -3.4363      1.00000
      5      -0.9733      1.00000
      6       1.6261      1.00000
      7       3.2066      0.74896
      8       4.2318     -0.00000
      9       5.1264     -0.00000
     10       5.6174     -0.00000
     11       7.1745     -0.00000
     12       7.5046     -0.00000
     13       8.0403     -0.00000
     14       8.5118     -0.00000
     15       9.0379      0.00000
     16       9.6387      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6396      1.00000
      2      -6.6965      1.00000
      3      -5.3139      1.00000
      4      -3.4363      1.00000
      5      -0.9733      1.00000
      6       1.6261      1.00000
      7       3.2066      0.74896
      8       4.2318     -0.00000
      9       5.1264     -0.00000
     10       5.6174     -0.00000
     11       7.1745     -0.00000
     12       7.5046     -0.00000
     13       8.0403     -0.00000
     14       8.5118     -0.00000
     15       9.0379      0.00000
     16       9.6387      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6396      1.00000
      2      -6.6965      1.00000
      3      -5.3139      1.00000
      4      -3.4363      1.00000
      5      -0.9733      1.00000
      6       1.6261      1.00000
      7       3.2066      0.74896
      8       4.2318     -0.00000
      9       5.1264     -0.00000
     10       5.6174     -0.00000
     11       7.1745     -0.00000
     12       7.5046     -0.00000
     13       8.0403     -0.00000
     14       8.5118     -0.00000
     15       9.0379      0.00000
     16       9.6387      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6396      1.00000
      2      -6.6965      1.00000
      3      -5.3139      1.00000
      4      -3.4363      1.00000
      5      -0.9733      1.00000
      6       1.6261      1.00000
      7       3.2066      0.74896
      8       4.2318     -0.00000
      9       5.1264     -0.00000
     10       5.6174     -0.00000
     11       7.1745     -0.00000
     12       7.5046     -0.00000
     13       8.0403     -0.00000
     14       8.5118     -0.00000
     15       9.0379      0.00000
     16       9.6388      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6396      1.00000
      2      -6.6965      1.00000
      3      -5.3139      1.00000
      4      -3.4363      1.00000
      5      -0.9733      1.00000
      6       1.6261      1.00000
      7       3.2066      0.74896
      8       4.2318     -0.00000
      9       5.1264     -0.00000
     10       5.6174     -0.00000
     11       7.1745     -0.00000
     12       7.5046     -0.00000
     13       8.0403     -0.00000
     14       8.5118     -0.00000
     15       9.0379      0.00000
     16       9.6388      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6480      1.00000
      2      -4.7000      1.00000
      3      -3.3153      1.00000
      4      -1.4745      1.00000
      5      -0.2253      1.00000
      6       0.4764      1.00000
      7       1.3372      1.00000
      8       2.4232      1.00000
      9       3.7923     -0.00067
     10       4.1104     -0.00000
     11       6.2512     -0.00000
     12       6.7081     -0.00000
     13       7.7277     -0.00000
     14       8.4599     -0.00000
     15       8.9358      0.00000
     16       9.6324      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6480      1.00000
      2      -4.7000      1.00000
      3      -3.3153      1.00000
      4      -1.4745      1.00000
      5      -0.2253      1.00000
      6       0.4764      1.00000
      7       1.3372      1.00000
      8       2.4232      1.00000
      9       3.7923     -0.00067
     10       4.1104     -0.00000
     11       6.2512     -0.00000
     12       6.7081     -0.00000
     13       7.7277     -0.00000
     14       8.4594     -0.00000
     15       8.9561      0.00000
     16       9.6959      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6480      1.00000
      2      -4.7000      1.00000
      3      -3.3153      1.00000
      4      -1.4745      1.00000
      5      -0.2253      1.00000
      6       0.4764      1.00000
      7       1.3372      1.00000
      8       2.4232      1.00000
      9       3.7923     -0.00067
     10       4.1104     -0.00000
     11       6.2512     -0.00000
     12       6.7081     -0.00000
     13       7.7277     -0.00000
     14       8.4594     -0.00000
     15       8.9354      0.00000
     16       9.4000      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6480      1.00000
      2      -4.7000      1.00000
      3      -3.3153      1.00000
      4      -1.4745      1.00000
      5      -0.2253      1.00000
      6       0.4764      1.00000
      7       1.3372      1.00000
      8       2.4232      1.00000
      9       3.7923     -0.00067
     10       4.1104     -0.00000
     11       6.2512     -0.00000
     12       6.7081     -0.00000
     13       7.7277     -0.00000
     14       8.4594     -0.00000
     15       8.9354      0.00000
     16       9.4765      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6480      1.00000
      2      -4.7000      1.00000
      3      -3.3153      1.00000
      4      -1.4745      1.00000
      5      -0.2253      1.00000
      6       0.4764      1.00000
      7       1.3372      1.00000
      8       2.4232      1.00000
      9       3.7923     -0.00067
     10       4.1104     -0.00000
     11       6.2512     -0.00000
     12       6.7081     -0.00000
     13       7.7277     -0.00000
     14       8.4594     -0.00000
     15       8.9354      0.00000
     16       9.4050      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6480      1.00000
      2      -4.7000      1.00000
      3      -3.3153      1.00000
      4      -1.4745      1.00000
      5      -0.2253      1.00000
      6       0.4764      1.00000
      7       1.3372      1.00000
      8       2.4232      1.00000
      9       3.7923     -0.00067
     10       4.1104     -0.00000
     11       6.2512     -0.00000
     12       6.7081     -0.00000
     13       7.7277     -0.00000
     14       8.4594     -0.00000
     15       8.9354      0.00000
     16       9.3981      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1696      1.00000
      2      -3.1405      1.00000
      3      -2.2210      1.00000
      4      -2.2096      1.00000
      5      -1.0735      1.00000
      6      -0.6787      1.00000
      7       0.8401      1.00000
      8       1.5987      1.00000
      9       3.5849     -0.02393
     10       3.7337     -0.00244
     11       5.8343     -0.00000
     12       6.2189     -0.00000
     13       7.3983     -0.00000
     14       8.1823     -0.00000
     15       9.0016      0.00000
     16       9.2946      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1696      1.00000
      2      -3.1405      1.00000
      3      -2.2210      1.00000
      4      -2.2096      1.00000
      5      -1.0735      1.00000
      6      -0.6787      1.00000
      7       0.8401      1.00000
      8       1.5987      1.00000
      9       3.5849     -0.02393
     10       3.7337     -0.00244
     11       5.8343     -0.00000
     12       6.2189     -0.00000
     13       7.3983     -0.00000
     14       8.1823     -0.00000
     15       9.0016      0.00000
     16       9.2898      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1696      1.00000
      2      -3.1405      1.00000
      3      -2.2210      1.00000
      4      -2.2096      1.00000
      5      -1.0735      1.00000
      6      -0.6787      1.00000
      7       0.8401      1.00000
      8       1.5987      1.00000
      9       3.5849     -0.02393
     10       3.7337     -0.00244
     11       5.8343     -0.00000
     12       6.2189     -0.00000
     13       7.3983     -0.00000
     14       8.1823     -0.00000
     15       9.0016      0.00000
     16       9.2911      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8879      1.00000
      2      -6.9458      1.00000
      3      -5.5642      1.00000
      4      -3.6863      1.00000
      5      -1.2166      1.00000
      6       1.4358      1.00000
      7       4.3269     -0.00000
      8       5.4871     -0.00000
      9       5.8766     -0.00000
     10       6.5037     -0.00000
     11       6.8009     -0.00000
     12       7.3093     -0.00000
     13       7.7825     -0.00000
     14       7.8897     -0.00000
     15       8.0298     -0.00000
     16       9.4286      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8879      1.00000
      2      -6.9458      1.00000
      3      -5.5642      1.00000
      4      -3.6863      1.00000
      5      -1.2166      1.00000
      6       1.4358      1.00000
      7       4.3269     -0.00000
      8       5.4871     -0.00000
      9       5.8766     -0.00000
     10       6.5037     -0.00000
     11       6.8009     -0.00000
     12       7.3093     -0.00000
     13       7.7825     -0.00000
     14       7.8897     -0.00000
     15       8.0298     -0.00000
     16       9.4679      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8879      1.00000
      2      -6.9458      1.00000
      3      -5.5642      1.00000
      4      -3.6863      1.00000
      5      -1.2166      1.00000
      6       1.4358      1.00000
      7       4.3269     -0.00000
      8       5.4871     -0.00000
      9       5.8766     -0.00000
     10       6.5037     -0.00000
     11       6.8009     -0.00000
     12       7.3093     -0.00000
     13       7.7825     -0.00000
     14       7.8897     -0.00000
     15       8.0298     -0.00000
     16       9.4316      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1456      1.00000
      2      -5.1996      1.00000
      3      -3.8130      1.00000
      4      -1.9495      1.00000
      5       0.4328      1.00000
      6       1.9456      1.00000
      7       2.7876      1.00175
      8       3.5268     -0.03487
      9       4.4479     -0.00000
     10       4.6340     -0.00000
     11       5.5048     -0.00000
     12       6.0789     -0.00000
     13       6.6419     -0.00000
     14       7.1719     -0.00000
     15       8.4640     -0.00000
     16       8.8358      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1456      1.00000
      2      -5.1996      1.00000
      3      -3.8130      1.00000
      4      -1.9495      1.00000
      5       0.4328      1.00000
      6       1.9456      1.00000
      7       2.7876      1.00175
      8       3.5268     -0.03487
      9       4.4479     -0.00000
     10       4.6340     -0.00000
     11       5.5048     -0.00000
     12       6.0789     -0.00000
     13       6.6419     -0.00000
     14       7.1719     -0.00000
     15       8.4620     -0.00000
     16       8.8340      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1456      1.00000
      2      -5.1996      1.00000
      3      -3.8130      1.00000
      4      -1.9495      1.00000
      5       0.4328      1.00000
      6       1.9456      1.00000
      7       2.7876      1.00175
      8       3.5268     -0.03487
      9       4.4479     -0.00000
     10       4.6340     -0.00000
     11       5.5048     -0.00000
     12       6.0789     -0.00000
     13       6.6419     -0.00000
     14       7.1719     -0.00000
     15       8.4602     -0.00000
     16       8.8252      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1456      1.00000
      2      -5.1996      1.00000
      3      -3.8130      1.00000
      4      -1.9495      1.00000
      5       0.4328      1.00000
      6       1.9456      1.00000
      7       2.7876      1.00175
      8       3.5268     -0.03487
      9       4.4479     -0.00000
     10       4.6340     -0.00000
     11       5.5048     -0.00000
     12       6.0789     -0.00000
     13       6.6419     -0.00000
     14       7.1719     -0.00000
     15       8.4602     -0.00000
     16       8.8298      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1456      1.00000
      2      -5.1996      1.00000
      3      -3.8130      1.00000
      4      -1.9495      1.00000
      5       0.4328      1.00000
      6       1.9456      1.00000
      7       2.7876      1.00175
      8       3.5268     -0.03487
      9       4.4479     -0.00000
     10       4.6340     -0.00000
     11       5.5048     -0.00000
     12       6.0789     -0.00000
     13       6.6419     -0.00000
     14       7.1719     -0.00000
     15       8.4604     -0.00000
     16       8.8397      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1456      1.00000
      2      -5.1996      1.00000
      3      -3.8130      1.00000
      4      -1.9495      1.00000
      5       0.4328      1.00000
      6       1.9456      1.00000
      7       2.7876      1.00175
      8       3.5268     -0.03487
      9       4.4479     -0.00000
     10       4.6340     -0.00000
     11       5.5048     -0.00000
     12       6.0789     -0.00000
     13       6.6419     -0.00000
     14       7.1719     -0.00000
     15       8.5188     -0.00000
     16       8.9744      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8989      1.00000
      2      -2.9549      1.00000
      3      -1.5889      1.00000
      4      -1.1666      1.00000
      5      -0.3283      1.00000
      6       0.2004      1.00000
      7       1.3179      1.00000
      8       2.8105      1.00280
      9       3.1870      0.81535
     10       4.1134     -0.00000
     11       4.8290     -0.00000
     12       5.6172     -0.00000
     13       5.8920     -0.00000
     14       6.7887     -0.00000
     15       7.9206     -0.00000
     16       8.2994     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8989      1.00000
      2      -2.9549      1.00000
      3      -1.5889      1.00000
      4      -1.1666      1.00000
      5      -0.3283      1.00000
      6       0.2004      1.00000
      7       1.3179      1.00000
      8       2.8105      1.00280
      9       3.1870      0.81536
     10       4.1134     -0.00000
     11       4.8290     -0.00000
     12       5.6172     -0.00000
     13       5.8920     -0.00000
     14       6.7886     -0.00000
     15       7.9203     -0.00000
     16       8.3359     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8989      1.00000
      2      -2.9549      1.00000
      3      -1.5889      1.00000
      4      -1.1666      1.00000
      5      -0.3283      1.00000
      6       0.2004      1.00000
      7       1.3179      1.00000
      8       2.8105      1.00280
      9       3.1870      0.81535
     10       4.1134     -0.00000
     11       4.8290     -0.00000
     12       5.6172     -0.00000
     13       5.8920     -0.00000
     14       6.7886     -0.00000
     15       7.9202     -0.00000
     16       8.3622     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8989      1.00000
      2      -2.9549      1.00000
      3      -1.5889      1.00000
      4      -1.1666      1.00000
      5      -0.3283      1.00000
      6       0.2004      1.00000
      7       1.3179      1.00000
      8       2.8105      1.00280
      9       3.1870      0.81535
     10       4.1134     -0.00000
     11       4.8290     -0.00000
     12       5.6172     -0.00000
     13       5.8920     -0.00000
     14       6.7886     -0.00000
     15       7.9202     -0.00000
     16       8.3166     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8989      1.00000
      2      -2.9549      1.00000
      3      -1.5889      1.00000
      4      -1.1666      1.00000
      5      -0.3283      1.00000
      6       0.2004      1.00000
      7       1.3179      1.00000
      8       2.8105      1.00280
      9       3.1870      0.81535
     10       4.1134     -0.00000
     11       4.8290     -0.00000
     12       5.6172     -0.00000
     13       5.8920     -0.00000
     14       6.7886     -0.00000
     15       7.9204     -0.00000
     16       8.2871     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8989      1.00000
      2      -2.9549      1.00000
      3      -1.5889      1.00000
      4      -1.1666      1.00000
      5      -0.3283      1.00000
      6       0.2004      1.00000
      7       1.3179      1.00000
      8       2.8105      1.00280
      9       3.1870      0.81535
     10       4.1134     -0.00000
     11       4.8290     -0.00000
     12       5.6172     -0.00000
     13       5.8920     -0.00000
     14       6.7886     -0.00000
     15       7.9203     -0.00000
     16       8.3827     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1469      1.00000
      2      -3.2029      1.00000
      3      -1.8251      1.00000
      4      -0.0431      1.00000
      5       1.2450      1.00000
      6       1.2571      1.00000
      7       1.7608      1.00000
      8       2.1859      1.00000
      9       2.9243      1.01756
     10       3.4466     -0.01012
     11       4.2082     -0.00000
     12       5.3049     -0.00000
     13       5.3705     -0.00000
     14       6.0343     -0.00000
     15       7.8605     -0.00000
     16       7.9260     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1469      1.00000
      2      -3.2029      1.00000
      3      -1.8251      1.00000
      4      -0.0431      1.00000
      5       1.2450      1.00000
      6       1.2571      1.00000
      7       1.7608      1.00000
      8       2.1859      1.00000
      9       2.9243      1.01756
     10       3.4466     -0.01012
     11       4.2082     -0.00000
     12       5.3049     -0.00000
     13       5.3705     -0.00000
     14       6.0343     -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      -4.1469      1.00000
      2      -3.2029      1.00000
      3      -1.8251      1.00000
      4      -0.0431      1.00000
      5       1.2450      1.00000
      6       1.2571      1.00000
      7       1.7608      1.00000
      8       2.1859      1.00000
      9       2.9243      1.01756
     10       3.4466     -0.01012
     11       4.2082     -0.00000
     12       5.3049     -0.00000
     13       5.3705     -0.00000
     14       6.0343     -0.00000
     15       7.8618     -0.00000
     16       7.9139     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6692      1.00000
      2      -1.6377      1.00000
      3      -0.7489      1.00000
      4      -0.7192      1.00000
      5       0.3766      1.00000
      6       0.7471      1.00000
      7       1.0457      1.00000
      8       1.7867      1.00000
      9       2.3351      1.00000
     10       2.6002      1.00001
     11       3.9185     -0.00002
     12       5.2044     -0.00000
     13       5.4259     -0.00000
     14       5.6155     -0.00000
     15       7.3052     -0.00000
     16       7.6308     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6692      1.00000
      2      -1.6377      1.00000
      3      -0.7489      1.00000
      4      -0.7192      1.00000
      5       0.3766      1.00000
      6       0.7471      1.00000
      7       1.0457      1.00000
      8       1.7867      1.00000
      9       2.3351      1.00000
     10       2.6002      1.00001
     11       3.9185     -0.00002
     12       5.2044     -0.00000
     13       5.4259     -0.00000
     14       5.6155     -0.00000
     15       7.3054     -0.00000
     16       7.6623     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6692      1.00000
      2      -1.6377      1.00000
      3      -0.7489      1.00000
      4      -0.7192      1.00000
      5       0.3766      1.00000
      6       0.7471      1.00000
      7       1.0457      1.00000
      8       1.7867      1.00000
      9       2.3351      1.00000
     10       2.6002      1.00001
     11       3.9185     -0.00002
     12       5.2044     -0.00000
     13       5.4259     -0.00000
     14       5.6155     -0.00000
     15       7.3052     -0.00000
     16       7.6412     -0.00000
 Fermi energy:         3.2687666055

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8639      1.00000
      2      -9.9295      1.00000
      3      -8.5630      1.00000
      4      -6.6968      1.00000
      5      -4.2551      1.00000
      6      -1.5050      1.00000
      7       1.7465      1.00000
      8       4.6656     -0.00000
      9       5.3558     -0.00000
     10       7.9081     -0.00000
     11       8.0013     -0.00000
     12      11.8866      0.00000
     13      12.2013      0.00000
     14      16.0817      0.00000
     15      16.0959      0.00000
     16      16.2417      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6162      1.00000
      2      -9.6812      1.00000
      3      -8.3134      1.00000
      4      -6.4453      1.00000
      5      -3.9984      1.00000
      6      -1.2541      1.00000
      7       2.0009      1.00000
      8       4.8836     -0.00000
      9       5.5634     -0.00000
     10       8.1076     -0.00000
     11       8.1970     -0.00000
     12      12.0256      0.00000
     13      12.3028      0.00000
     14      12.8432      0.00000
     15      13.6124      0.00000
     16      14.2553      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6162      1.00000
      2      -9.6812      1.00000
      3      -8.3134      1.00000
      4      -6.4453      1.00000
      5      -3.9984      1.00000
      6      -1.2541      1.00000
      7       2.0009      1.00000
      8       4.8836     -0.00000
      9       5.5634     -0.00000
     10       8.1076     -0.00000
     11       8.1970     -0.00000
     12      12.0256      0.00000
     13      12.3028      0.00000
     14      12.8432      0.00000
     15      13.6123      0.00000
     16      14.2071      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6162      1.00000
      2      -9.6812      1.00000
      3      -8.3134      1.00000
      4      -6.4453      1.00000
      5      -3.9984      1.00000
      6      -1.2541      1.00000
      7       2.0009      1.00000
      8       4.8836     -0.00000
      9       5.5634     -0.00000
     10       8.1076     -0.00000
     11       8.1970     -0.00000
     12      12.0256      0.00000
     13      12.3028      0.00000
     14      12.8432      0.00000
     15      13.6123      0.00000
     16      14.2197      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8729      1.00000
      2      -8.9361      1.00000
      3      -7.5643      1.00000
      4      -5.6915      1.00000
      5      -3.2311      1.00000
      6      -0.5049      1.00000
      7       2.7371      1.00056
      8       5.5087     -0.00000
      9       6.1774     -0.00000
     10       8.3963     -0.00000
     11       8.7435      0.00000
     12       9.2866      0.00000
     13       9.7424      0.00000
     14      10.8169      0.00000
     15      12.2879      0.00000
     16      12.6404      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8729      1.00000
      2      -8.9361      1.00000
      3      -7.5643      1.00000
      4      -5.6915      1.00000
      5      -3.2311      1.00000
      6      -0.5049      1.00000
      7       2.7371      1.00056
      8       5.5087     -0.00000
      9       6.1774     -0.00000
     10       8.3963     -0.00000
     11       8.7435      0.00000
     12       9.2866      0.00000
     13       9.7424      0.00000
     14      10.8169      0.00000
     15      12.2869      0.00000
     16      12.6294      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8729      1.00000
      2      -8.9361      1.00000
      3      -7.5643      1.00000
      4      -5.6915      1.00000
      5      -3.2311      1.00000
      6      -0.5049      1.00000
      7       2.7371      1.00056
      8       5.5087     -0.00000
      9       6.1774     -0.00000
     10       8.3963     -0.00000
     11       8.7435      0.00000
     12       9.2866      0.00000
     13       9.7424      0.00000
     14      10.8169      0.00000
     15      12.2870      0.00000
     16      12.6292      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6330      1.00000
      2      -7.6928      1.00000
      3      -6.3147      1.00000
      4      -4.4367      1.00000
      5      -1.9649      1.00000
      6       0.7180      1.00000
      7       3.7493     -0.00176
      8       5.0371     -0.00000
      9       5.9760     -0.00000
     10       6.7137     -0.00000
     11       7.1843     -0.00000
     12       7.3343     -0.00000
     13       8.8178      0.00000
     14       9.7177      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      -8.6330      1.00000
      2      -7.6928      1.00000
      3      -6.3147      1.00000
      4      -4.4367      1.00000
      5      -1.9649      1.00000
      6       0.7180      1.00000
      7       3.7493     -0.00176
      8       5.0371     -0.00000
      9       5.9760     -0.00000
     10       6.7137     -0.00000
     11       7.1843     -0.00000
     12       7.3343     -0.00000
     13       8.8178      0.00000
     14       9.7177      0.00000
     15       9.9618      0.00000
     16      10.8690      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6330      1.00000
      2      -7.6928      1.00000
      3      -6.3147      1.00000
      4      -4.4367      1.00000
      5      -1.9649      1.00000
      6       0.7180      1.00000
      7       3.7493     -0.00176
      8       5.0371     -0.00000
      9       5.9760     -0.00000
     10       6.7137     -0.00000
     11       7.1843     -0.00000
     12       7.3343     -0.00000
     13       8.8178      0.00000
     14       9.7177      0.00000
     15       9.9618      0.00000
     16      10.8690      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8938      1.00000
      2      -5.9482      1.00000
      3      -4.5633      1.00000
      4      -2.6908      1.00000
      5      -0.2816      1.00000
      6       1.2192      1.00000
      7       2.1093      1.00000
      8       2.8704      1.00819
      9       3.7850     -0.00079
     10       5.4794     -0.00000
     11       5.7062     -0.00000
     12       7.7213     -0.00000
     13       8.1946     -0.00000
     14       8.6816     -0.00000
     15       9.9680      0.00000
     16      10.8973      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8938      1.00000
      2      -5.9482      1.00000
      3      -4.5633      1.00000
      4      -2.6908      1.00000
      5      -0.2816      1.00000
      6       1.2192      1.00000
      7       2.1093      1.00000
      8       2.8704      1.00819
      9       3.7850     -0.00079
     10       5.4794     -0.00000
     11       5.7062     -0.00000
     12       7.7213     -0.00000
     13       8.1946     -0.00000
     14       8.6816     -0.00000
     15       9.9680      0.00000
     16      10.9134      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8938      1.00000
      2      -5.9482      1.00000
      3      -4.5633      1.00000
      4      -2.6908      1.00000
      5      -0.2816      1.00000
      6       1.2192      1.00000
      7       2.1093      1.00000
      8       2.8704      1.00819
      9       3.7850     -0.00079
     10       5.4794     -0.00000
     11       5.7062     -0.00000
     12       7.7213     -0.00000
     13       8.1946     -0.00000
     14       8.6816     -0.00000
     15       9.9680      0.00000
     16      10.9432      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6513      1.00000
      2      -3.7025      1.00000
      3      -2.3312      1.00000
      4      -1.9180      1.00000
      5      -1.0607      1.00000
      6      -0.5168      1.00000
      7       0.5915      1.00000
      8       2.1858      1.00000
      9       2.5955      1.00001
     10       4.6604     -0.00000
     11       4.8750     -0.00000
     12       7.1637     -0.00000
     13       7.6305     -0.00000
     14       9.7775      0.00000
     15       9.9905      0.00000
     16      10.4995      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6513      1.00000
      2      -3.7025      1.00000
      3      -2.3312      1.00000
      4      -1.9180      1.00000
      5      -1.0607      1.00000
      6      -0.5168      1.00000
      7       0.5915      1.00000
      8       2.1858      1.00000
      9       2.5955      1.00001
     10       4.6604     -0.00000
     11       4.8750     -0.00000
     12       7.1637     -0.00000
     13       7.6305     -0.00000
     14       9.7786      0.00000
     15       9.9916      0.00000
     16      10.4531      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6513      1.00000
      2      -3.7025      1.00000
      3      -2.3312      1.00000
      4      -1.9180      1.00000
      5      -1.0607      1.00000
      6      -0.5168      1.00000
      7       0.5915      1.00000
      8       2.1858      1.00000
      9       2.5955      1.00001
     10       4.6604     -0.00000
     11       4.8750     -0.00000
     12       7.1637     -0.00000
     13       7.6305     -0.00000
     14       9.7775      0.00000
     15       9.9892      0.00000
     16      10.5023      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1207      1.00000
      2      -9.1845      1.00000
      3      -7.8141      1.00000
      4      -5.9428      1.00000
      5      -3.4864      1.00000
      6      -0.7539      1.00000
      7       2.4971      1.00000
      8       5.3089     -0.00000
      9       5.9755     -0.00000
     10       8.4877     -0.00000
     11       8.5515     -0.00000
     12      11.0043      0.00000
     13      11.0404      0.00000
     14      11.5452      0.00000
     15      11.6973      0.00000
     16      12.5652      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1207      1.00000
      2      -9.1845      1.00000
      3      -7.8141      1.00000
      4      -5.9428      1.00000
      5      -3.4864      1.00000
      6      -0.7539      1.00000
      7       2.4971      1.00000
      8       5.3089     -0.00000
      9       5.9755     -0.00000
     10       8.4877     -0.00000
     11       8.5515     -0.00000
     12      11.0043      0.00000
     13      11.0404      0.00000
     14      11.5452      0.00000
     15      11.6969      0.00000
     16      12.5756      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1207      1.00000
      2      -9.1845      1.00000
      3      -7.8141      1.00000
      4      -5.9428      1.00000
      5      -3.4864      1.00000
      6      -0.7539      1.00000
      7       2.4971      1.00000
      8       5.3089     -0.00000
      9       5.9755     -0.00000
     10       8.4877     -0.00000
     11       8.5515     -0.00000
     12      11.0043      0.00000
     13      11.0404      0.00000
     14      11.5451      0.00000
     15      11.6971      0.00000
     16      12.5483      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1291      1.00000
      2      -8.1904      1.00000
      3      -6.8148      1.00000
      4      -4.9385      1.00000
      5      -2.4690      1.00000
      6       0.2362      1.00000
      7       3.4250      0.01473
      8       6.0019     -0.00000
      9       6.7255     -0.00000
     10       7.3065     -0.00000
     11       7.9261     -0.00000
     12       8.9732      0.00000
     13       9.1732      0.00000
     14       9.5882      0.00000
     15       9.8195      0.00000
     16      10.2710      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1291      1.00000
      2      -8.1904      1.00000
      3      -6.8148      1.00000
      4      -4.9385      1.00000
      5      -2.4690      1.00000
      6       0.2362      1.00000
      7       3.4250      0.01473
      8       6.0019     -0.00000
      9       6.7255     -0.00000
     10       7.3065     -0.00000
     11       7.9261     -0.00000
     12       8.9732      0.00000
     13       9.1732      0.00000
     14       9.5882      0.00000
     15       9.8195      0.00000
     16      10.2707      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1291      1.00000
      2      -8.1904      1.00000
      3      -6.8148      1.00000
      4      -4.9385      1.00000
      5      -2.4690      1.00000
      6       0.2362      1.00000
      7       3.4250      0.01473
      8       6.0019     -0.00000
      9       6.7255     -0.00000
     10       7.3065     -0.00000
     11       7.9261     -0.00000
     12       8.9732      0.00000
     13       9.1732      0.00000
     14       9.5882      0.00000
     15       9.8195      0.00000
     16      10.2685      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1291      1.00000
      2      -8.1904      1.00000
      3      -6.8148      1.00000
      4      -4.9385      1.00000
      5      -2.4690      1.00000
      6       0.2362      1.00000
      7       3.4250      0.01473
      8       6.0019     -0.00000
      9       6.7255     -0.00000
     10       7.3065     -0.00000
     11       7.9261     -0.00000
     12       8.9732      0.00000
     13       9.1732      0.00000
     14       9.5882      0.00000
     15       9.8195      0.00000
     16      10.2680      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1291      1.00000
      2      -8.1904      1.00000
      3      -6.8148      1.00000
      4      -4.9385      1.00000
      5      -2.4690      1.00000
      6       0.2362      1.00000
      7       3.4250      0.01473
      8       6.0019     -0.00000
      9       6.7255     -0.00000
     10       7.3065     -0.00000
     11       7.9261     -0.00000
     12       8.9732      0.00000
     13       9.1732      0.00000
     14       9.5882      0.00000
     15       9.8195      0.00000
     16      10.2678      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1291      1.00000
      2      -8.1904      1.00000
      3      -6.8148      1.00000
      4      -4.9385      1.00000
      5      -2.4690      1.00000
      6       0.2362      1.00000
      7       3.4250      0.01473
      8       6.0019     -0.00000
      9       6.7255     -0.00000
     10       7.3065     -0.00000
     11       7.9261     -0.00000
     12       8.9732      0.00000
     13       9.1732      0.00000
     14       9.5882      0.00000
     15       9.8195      0.00000
     16      10.2680      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6396      1.00000
      2      -6.6965      1.00000
      3      -5.3139      1.00000
      4      -3.4363      1.00000
      5      -0.9733      1.00000
      6       1.6261      1.00000
      7       3.2066      0.74896
      8       4.2318     -0.00000
      9       5.1264     -0.00000
     10       5.6174     -0.00000
     11       7.1745     -0.00000
     12       7.5046     -0.00000
     13       8.0403     -0.00000
     14       8.5118     -0.00000
     15       9.0379      0.00000
     16       9.6388      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6396      1.00000
      2      -6.6965      1.00000
      3      -5.3139      1.00000
      4      -3.4363      1.00000
      5      -0.9733      1.00000
      6       1.6261      1.00000
      7       3.2066      0.74896
      8       4.2318     -0.00000
      9       5.1264     -0.00000
     10       5.6174     -0.00000
     11       7.1745     -0.00000
     12       7.5046     -0.00000
     13       8.0403     -0.00000
     14       8.5118     -0.00000
     15       9.0379      0.00000
     16       9.6394      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6396      1.00000
      2      -6.6965      1.00000
      3      -5.3139      1.00000
      4      -3.4363      1.00000
      5      -0.9733      1.00000
      6       1.6261      1.00000
      7       3.2066      0.74896
      8       4.2318     -0.00000
      9       5.1264     -0.00000
     10       5.6174     -0.00000
     11       7.1745     -0.00000
     12       7.5046     -0.00000
     13       8.0403     -0.00000
     14       8.5118     -0.00000
     15       9.0379      0.00000
     16       9.6387      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6396      1.00000
      2      -6.6965      1.00000
      3      -5.3139      1.00000
      4      -3.4363      1.00000
      5      -0.9733      1.00000
      6       1.6261      1.00000
      7       3.2066      0.74896
      8       4.2318     -0.00000
      9       5.1264     -0.00000
     10       5.6174     -0.00000
     11       7.1745     -0.00000
     12       7.5046     -0.00000
     13       8.0403     -0.00000
     14       8.5118     -0.00000
     15       9.0379      0.00000
     16       9.6388      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6396      1.00000
      2      -6.6965      1.00000
      3      -5.3139      1.00000
      4      -3.4363      1.00000
      5      -0.9733      1.00000
      6       1.6261      1.00000
      7       3.2066      0.74896
      8       4.2318     -0.00000
      9       5.1264     -0.00000
     10       5.6174     -0.00000
     11       7.1745     -0.00000
     12       7.5046     -0.00000
     13       8.0403     -0.00000
     14       8.5118     -0.00000
     15       9.0379      0.00000
     16       9.6388      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6396      1.00000
      2      -6.6965      1.00000
      3      -5.3139      1.00000
      4      -3.4363      1.00000
      5      -0.9733      1.00000
      6       1.6261      1.00000
      7       3.2066      0.74896
      8       4.2318     -0.00000
      9       5.1264     -0.00000
     10       5.6174     -0.00000
     11       7.1745     -0.00000
     12       7.5046     -0.00000
     13       8.0403     -0.00000
     14       8.5118     -0.00000
     15       9.0379      0.00000
     16       9.6388      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6480      1.00000
      2      -4.7000      1.00000
      3      -3.3153      1.00000
      4      -1.4745      1.00000
      5      -0.2253      1.00000
      6       0.4764      1.00000
      7       1.3372      1.00000
      8       2.4232      1.00000
      9       3.7923     -0.00067
     10       4.1104     -0.00000
     11       6.2512     -0.00000
     12       6.7081     -0.00000
     13       7.7277     -0.00000
     14       8.4594     -0.00000
     15       8.9354      0.00000
     16       9.4126      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6480      1.00000
      2      -4.7000      1.00000
      3      -3.3153      1.00000
      4      -1.4745      1.00000
      5      -0.2253      1.00000
      6       0.4764      1.00000
      7       1.3372      1.00000
      8       2.4232      1.00000
      9       3.7923     -0.00067
     10       4.1104     -0.00000
     11       6.2512     -0.00000
     12       6.7081     -0.00000
     13       7.7277     -0.00000
     14       8.4594     -0.00000
     15       8.9361      0.00000
     16       9.6476      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6480      1.00000
      2      -4.7000      1.00000
      3      -3.3153      1.00000
      4      -1.4745      1.00000
      5      -0.2253      1.00000
      6       0.4764      1.00000
      7       1.3372      1.00000
      8       2.4232      1.00000
      9       3.7923     -0.00067
     10       4.1104     -0.00000
     11       6.2512     -0.00000
     12       6.7081     -0.00000
     13       7.7277     -0.00000
     14       8.4594     -0.00000
     15       8.9354      0.00000
     16       9.3997      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6480      1.00000
      2      -4.7000      1.00000
      3      -3.3153      1.00000
      4      -1.4745      1.00000
      5      -0.2253      1.00000
      6       0.4764      1.00000
      7       1.3372      1.00000
      8       2.4232      1.00000
      9       3.7923     -0.00067
     10       4.1104     -0.00000
     11       6.2512     -0.00000
     12       6.7081     -0.00000
     13       7.7277     -0.00000
     14       8.4594     -0.00000
     15       8.9354      0.00000
     16       9.3981      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6480      1.00000
      2      -4.7000      1.00000
      3      -3.3153      1.00000
      4      -1.4745      1.00000
      5      -0.2253      1.00000
      6       0.4764      1.00000
      7       1.3372      1.00000
      8       2.4232      1.00000
      9       3.7923     -0.00067
     10       4.1104     -0.00000
     11       6.2512     -0.00000
     12       6.7081     -0.00000
     13       7.7277     -0.00000
     14       8.4594     -0.00000
     15       8.9354      0.00000
     16       9.4127      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6480      1.00000
      2      -4.7000      1.00000
      3      -3.3153      1.00000
      4      -1.4745      1.00000
      5      -0.2253      1.00000
      6       0.4764      1.00000
      7       1.3372      1.00000
      8       2.4232      1.00000
      9       3.7923     -0.00067
     10       4.1104     -0.00000
     11       6.2512     -0.00000
     12       6.7081     -0.00000
     13       7.7277     -0.00000
     14       8.4594     -0.00000
     15       8.9354      0.00000
     16       9.6280      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1696      1.00000
      2      -3.1405      1.00000
      3      -2.2210      1.00000
      4      -2.2096      1.00000
      5      -1.0735      1.00000
      6      -0.6787      1.00000
      7       0.8401      1.00000
      8       1.5987      1.00000
      9       3.5849     -0.02393
     10       3.7337     -0.00244
     11       5.8343     -0.00000
     12       6.2189     -0.00000
     13       7.3983     -0.00000
     14       8.1823     -0.00000
     15       9.0016      0.00000
     16       9.2901      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1696      1.00000
      2      -3.1405      1.00000
      3      -2.2210      1.00000
      4      -2.2096      1.00000
      5      -1.0735      1.00000
      6      -0.6787      1.00000
      7       0.8401      1.00000
      8       1.5987      1.00000
      9       3.5849     -0.02393
     10       3.7337     -0.00244
     11       5.8343     -0.00000
     12       6.2189     -0.00000
     13       7.3983     -0.00000
     14       8.1823     -0.00000
     15       9.0016      0.00000
     16       9.2901      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1696      1.00000
      2      -3.1405      1.00000
      3      -2.2210      1.00000
      4      -2.2096      1.00000
      5      -1.0735      1.00000
      6      -0.6787      1.00000
      7       0.8401      1.00000
      8       1.5987      1.00000
      9       3.5849     -0.02393
     10       3.7337     -0.00244
     11       5.8343     -0.00000
     12       6.2189     -0.00000
     13       7.3983     -0.00000
     14       8.1823     -0.00000
     15       9.0016      0.00000
     16       9.2897      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8879      1.00000
      2      -6.9458      1.00000
      3      -5.5642      1.00000
      4      -3.6863      1.00000
      5      -1.2166      1.00000
      6       1.4358      1.00000
      7       4.3269     -0.00000
      8       5.4871     -0.00000
      9       5.8766     -0.00000
     10       6.5037     -0.00000
     11       6.8009     -0.00000
     12       7.3093     -0.00000
     13       7.7825     -0.00000
     14       7.8897     -0.00000
     15       8.0298     -0.00000
     16       9.6008      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8879      1.00000
      2      -6.9458      1.00000
      3      -5.5642      1.00000
      4      -3.6863      1.00000
      5      -1.2166      1.00000
      6       1.4358      1.00000
      7       4.3269     -0.00000
      8       5.4871     -0.00000
      9       5.8766     -0.00000
     10       6.5037     -0.00000
     11       6.8009     -0.00000
     12       7.3093     -0.00000
     13       7.7825     -0.00000
     14       7.8897     -0.00000
     15       8.0298     -0.00000
     16       9.5686      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8879      1.00000
      2      -6.9458      1.00000
      3      -5.5642      1.00000
      4      -3.6863      1.00000
      5      -1.2166      1.00000
      6       1.4358      1.00000
      7       4.3269     -0.00000
      8       5.4871     -0.00000
      9       5.8766     -0.00000
     10       6.5037     -0.00000
     11       6.8009     -0.00000
     12       7.3093     -0.00000
     13       7.7825     -0.00000
     14       7.8897     -0.00000
     15       8.0298     -0.00000
     16       9.4328      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1456      1.00000
      2      -5.1996      1.00000
      3      -3.8130      1.00000
      4      -1.9495      1.00000
      5       0.4328      1.00000
      6       1.9456      1.00000
      7       2.7876      1.00175
      8       3.5268     -0.03487
      9       4.4479     -0.00000
     10       4.6340     -0.00000
     11       5.5048     -0.00000
     12       6.0789     -0.00000
     13       6.6419     -0.00000
     14       7.1719     -0.00000
     15       8.4600     -0.00000
     16       8.8285      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1456      1.00000
      2      -5.1996      1.00000
      3      -3.8130      1.00000
      4      -1.9495      1.00000
      5       0.4328      1.00000
      6       1.9456      1.00000
      7       2.7876      1.00175
      8       3.5268     -0.03487
      9       4.4479     -0.00000
     10       4.6340     -0.00000
     11       5.5048     -0.00000
     12       6.0789     -0.00000
     13       6.6419     -0.00000
     14       7.1719     -0.00000
     15       8.4779     -0.00000
     16       8.8880      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1456      1.00000
      2      -5.1996      1.00000
      3      -3.8130      1.00000
      4      -1.9495      1.00000
      5       0.4328      1.00000
      6       1.9456      1.00000
      7       2.7876      1.00175
      8       3.5268     -0.03487
      9       4.4479     -0.00000
     10       4.6340     -0.00000
     11       5.5048     -0.00000
     12       6.0789     -0.00000
     13       6.6419     -0.00000
     14       7.1719     -0.00000
     15       8.4675     -0.00000
     16       8.8514      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1456      1.00000
      2      -5.1996      1.00000
      3      -3.8130      1.00000
      4      -1.9495      1.00000
      5       0.4328      1.00000
      6       1.9456      1.00000
      7       2.7876      1.00175
      8       3.5268     -0.03487
      9       4.4479     -0.00000
     10       4.6340     -0.00000
     11       5.5048     -0.00000
     12       6.0789     -0.00000
     13       6.6419     -0.00000
     14       7.1719     -0.00000
     15       8.4600     -0.00000
     16       8.8269      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1456      1.00000
      2      -5.1996      1.00000
      3      -3.8130      1.00000
      4      -1.9495      1.00000
      5       0.4328      1.00000
      6       1.9456      1.00000
      7       2.7876      1.00175
      8       3.5268     -0.03487
      9       4.4479     -0.00000
     10       4.6340     -0.00000
     11       5.5048     -0.00000
     12       6.0789     -0.00000
     13       6.6419     -0.00000
     14       7.1719     -0.00000
     15       8.4618     -0.00000
     16       8.9410      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1456      1.00000
      2      -5.1996      1.00000
      3      -3.8130      1.00000
      4      -1.9495      1.00000
      5       0.4328      1.00000
      6       1.9456      1.00000
      7       2.7876      1.00175
      8       3.5268     -0.03487
      9       4.4479     -0.00000
     10       4.6340     -0.00000
     11       5.5048     -0.00000
     12       6.0789     -0.00000
     13       6.6419     -0.00000
     14       7.1719     -0.00000
     15       8.4608     -0.00000
     16       8.8309      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8989      1.00000
      2      -2.9549      1.00000
      3      -1.5889      1.00000
      4      -1.1666      1.00000
      5      -0.3283      1.00000
      6       0.2004      1.00000
      7       1.3179      1.00000
      8       2.8105      1.00280
      9       3.1870      0.81534
     10       4.1134     -0.00000
     11       4.8290     -0.00000
     12       5.6172     -0.00000
     13       5.8920     -0.00000
     14       6.7886     -0.00000
     15       7.9201     -0.00000
     16       8.2907     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8989      1.00000
      2      -2.9549      1.00000
      3      -1.5889      1.00000
      4      -1.1666      1.00000
      5      -0.3283      1.00000
      6       0.2004      1.00000
      7       1.3179      1.00000
      8       2.8105      1.00280
      9       3.1870      0.81534
     10       4.1134     -0.00000
     11       4.8290     -0.00000
     12       5.6172     -0.00000
     13       5.8920     -0.00000
     14       6.7887     -0.00000
     15       7.9201     -0.00000
     16       8.3293     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8989      1.00000
      2      -2.9549      1.00000
      3      -1.5889      1.00000
      4      -1.1666      1.00000
      5      -0.3283      1.00000
      6       0.2004      1.00000
      7       1.3179      1.00000
      8       2.8105      1.00280
      9       3.1870      0.81535
     10       4.1134     -0.00000
     11       4.8290     -0.00000
     12       5.6172     -0.00000
     13       5.8920     -0.00000
     14       6.7887     -0.00000
     15       7.9201     -0.00000
     16       8.2980     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8989      1.00000
      2      -2.9549      1.00000
      3      -1.5889      1.00000
      4      -1.1666      1.00000
      5      -0.3283      1.00000
      6       0.2004      1.00000
      7       1.3179      1.00000
      8       2.8105      1.00280
      9       3.1870      0.81534
     10       4.1134     -0.00000
     11       4.8290     -0.00000
     12       5.6172     -0.00000
     13       5.8920     -0.00000
     14       6.7886     -0.00000
     15       7.9202     -0.00000
     16       8.3853     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8989      1.00000
      2      -2.9549      1.00000
      3      -1.5889      1.00000
      4      -1.1666      1.00000
      5      -0.3283      1.00000
      6       0.2004      1.00000
      7       1.3179      1.00000
      8       2.8105      1.00280
      9       3.1870      0.81534
     10       4.1134     -0.00000
     11       4.8290     -0.00000
     12       5.6172     -0.00000
     13       5.8920     -0.00000
     14       6.7886     -0.00000
     15       7.9202     -0.00000
     16       8.3342     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8989      1.00000
      2      -2.9549      1.00000
      3      -1.5889      1.00000
      4      -1.1666      1.00000
      5      -0.3283      1.00000
      6       0.2004      1.00000
      7       1.3179      1.00000
      8       2.8105      1.00280
      9       3.1870      0.81535
     10       4.1134     -0.00000
     11       4.8290     -0.00000
     12       5.6172     -0.00000
     13       5.8920     -0.00000
     14       6.7886     -0.00000
     15       7.9218     -0.00000
     16       8.3413     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1469      1.00000
      2      -3.2029      1.00000
      3      -1.8251      1.00000
      4      -0.0431      1.00000
      5       1.2450      1.00000
      6       1.2571      1.00000
      7       1.7608      1.00000
      8       2.1859      1.00000
      9       2.9243      1.01756
     10       3.4466     -0.01012
     11       4.2082     -0.00000
     12       5.3049     -0.00000
     13       5.3705     -0.00000
     14       6.0343     -0.00000
     15       7.8616     -0.00000
     16       7.9176     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1469      1.00000
      2      -3.2029      1.00000
      3      -1.8251      1.00000
      4      -0.0431      1.00000
      5       1.2450      1.00000
      6       1.2571      1.00000
      7       1.7608      1.00000
      8       2.1859      1.00000
      9       2.9243      1.01756
     10       3.4466     -0.01012
     11       4.2082     -0.00000
     12       5.3049     -0.00000
     13       5.3705     -0.00000
     14       6.0343     -0.00000
     15       7.8548     -0.00000
     16       7.9144     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1469      1.00000
      2      -3.2029      1.00000
      3      -1.8251      1.00000
      4      -0.0431      1.00000
      5       1.2450      1.00000
      6       1.2571      1.00000
      7       1.7608      1.00000
      8       2.1859      1.00000
      9       2.9243      1.01756
     10       3.4466     -0.01012
     11       4.2082     -0.00000
     12       5.3049     -0.00000
     13       5.3705     -0.00000
     14       6.0343     -0.00000
     15       7.8600     -0.00000
     16       7.9141     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6692      1.00000
      2      -1.6377      1.00000
      3      -0.7489      1.00000
      4      -0.7192      1.00000
      5       0.3766      1.00000
      6       0.7471      1.00000
      7       1.0457      1.00000
      8       1.7867      1.00000
      9       2.3351      1.00000
     10       2.6002      1.00001
     11       3.9185     -0.00002
     12       5.2044     -0.00000
     13       5.4259     -0.00000
     14       5.6155     -0.00000
     15       7.3053     -0.00000
     16       7.6476     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6692      1.00000
      2      -1.6377      1.00000
      3      -0.7489      1.00000
      4      -0.7192      1.00000
      5       0.3766      1.00000
      6       0.7471      1.00000
      7       1.0457      1.00000
      8       1.7867      1.00000
      9       2.3351      1.00000
     10       2.6002      1.00001
     11       3.9185     -0.00002
     12       5.2044     -0.00000
     13       5.4259     -0.00000
     14       5.6155     -0.00000
     15       7.3053     -0.00000
     16       7.6309     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6692      1.00000
      2      -1.6377      1.00000
      3      -0.7489      1.00000
      4      -0.7192      1.00000
      5       0.3766      1.00000
      6       0.7471      1.00000
      7       1.0457      1.00000
      8       1.7867      1.00000
      9       2.3351      1.00000
     10       2.6002      1.00001
     11       3.9185     -0.00002
     12       5.2044     -0.00000
     13       5.4259     -0.00000
     14       5.6155     -0.00000
     15       7.3052     -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  13.763  -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
116.323 -62.128   0.000  -0.067  -0.000  -0.000  -0.025   0.000
-62.128  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
 -0.067   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      0.0012: real time      0.0012
    FORHF :  cpu time    198.8460: real time    199.5824
    FORNL :  cpu time      0.2584: real time      0.2602
    FORCOR:  cpu time      1.2563: real time      1.2595
    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
 -----------------------------------------------------------------------------------------------
   -.138E-05 0.279E-05 0.183E+03   0.505E-13 0.258E-13 -.182E+03   0.160E-05 -.399E-05 -.124E+01
   0.240E-05 -.229E-06 0.914E+02   -.446E-14 0.404E-14 -.915E+02   -.377E-05 0.734E-06 0.355E+00
   -.291E-06 -.226E-05 0.207E+00   -.147E-12 -.857E-13 -.119E+00   0.241E-05 0.298E-05 -.189E+00
   0.555E-05 -.115E-05 -.931E+02   0.142E-12 0.809E-13 0.930E+02   -.659E-05 0.139E-05 0.796E-01
   -.219E-05 0.568E-05 -.182E+03   -.363E-13 -.216E-13 0.181E+03   0.193E-05 -.812E-05 0.960E+00
 -----------------------------------------------------------------------------------------------
   0.402E-05 0.493E-05 0.219E-01   0.439E-14 0.346E-14 -.284E-13   -.441E-05 -.701E-05 -.342E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000001     -0.086608
      0.00000      0.00000      2.33311        -0.000001      0.000001      0.187251
      1.42873      0.82488      4.66621         0.000002      0.000001     -0.093951
      2.85746      1.64976      6.96502        -0.000000      0.000001      0.008316
      0.00000      0.00000      9.34995        -0.000000     -0.000002     -0.015007
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000002     -0.013092


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88665178 eV

  energy  without entropy=      -13.88610039  energy(sigma->0) =      -13.88646799
 
 d Force =-0.3522930E-04[-0.311E-04,-0.393E-04]  d Energy =-0.3025816E-04-0.497E-05
 d Force = 0.2668571E+00[ 0.267E+00, 0.267E+00]  d Ewald  = 0.2668571E+00-0.507E-08


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


    POTLOK:  cpu time      1.2550: real time      1.2583


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.142E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   6.2564
 eigenvalue spectrum of G is  6.2564


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


    WAVPRE:  cpu time      0.7560: real time      0.9372
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0505: real time      0.0506
    POTLOK:  cpu time      1.2551: real time      1.2580
    EDDIAG:  cpu time    258.9677: real time    259.9414
    CHARGE:  cpu time      0.1405: real time      0.1412
 writing wavefunctions
     LOOP+:  cpu time   3851.5225: real time   3866.3776


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


    POTLOK:  cpu time      0.4567: real time      0.4581
    SETDIJ:  cpu time      0.7942: real time      0.7957
    TRIAL :  cpu time    257.7771: real time    258.7440
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1417: real time      0.1423
    --------------------------------------------
      LOOP:  cpu time    259.1774: real time    260.1902

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7178620E-03  (-0.1343603E-02)
 number of electron      15.0000000 magnetization       0.0000002
 augmentation part       -0.0011726 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.93717440
  -Hartree energ DENC   =      -704.85016675
  -exchange      EXHF   =        33.31856725
  -V(xc)+E(xc)   XCENC  =       -83.53737747
  PAW double counting   =    101705.55412552  -101604.60031606
  entropy T*S    EENTRO =        -0.00054781
  eigenvalues    EBANDS =       -34.28879832
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88592674 eV

  energy without entropy =      -13.88537892  energy(sigma->0) =      -13.88574413
  exchange ACFDT corr.  =        -0.00315444  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4566: real time      0.4580
    SETDIJ:  cpu time      0.7959: real time      0.7975
    TRIAL :  cpu time    258.2928: real time    259.2621
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1412: real time      0.1419
    --------------------------------------------
      LOOP:  cpu time    259.6893: real time    260.6622

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3241569E-04  (-0.1169110E-02)
 number of electron      15.0000000 magnetization       0.0000001
 augmentation part       -0.0011705 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.93717440
  -Hartree energ DENC   =      -704.61563287
  -exchange      EXHF   =        33.31726171
  -V(xc)+E(xc)   XCENC  =       -83.53784774
  PAW double counting   =    101704.94359945  -101603.98973597
  entropy T*S    EENTRO =        -0.00057574
  eigenvalues    EBANDS =       -34.52161457
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88595915 eV

  energy without entropy =      -13.88538341  energy(sigma->0) =      -13.88576724
  exchange ACFDT corr.  =        -0.00316767  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4570: real time      0.4583
    SETDIJ:  cpu time      0.7978: real time      0.7993
    TRIAL :  cpu time    257.7638: real time    258.7255
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1414: real time      0.1421
    --------------------------------------------
      LOOP:  cpu time    259.1626: real time    260.1278

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4450722E-03  (-0.8257164E-04)
 number of electron      15.0000000 magnetization       0.0000001
 augmentation part       -0.0011721 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.93717440
  -Hartree energ DENC   =      -704.46605333
  -exchange      EXHF   =        33.31608714
  -V(xc)+E(xc)   XCENC  =       -83.53825275
  PAW double counting   =    101704.22052299  -101603.26663120
  entropy T*S    EENTRO =        -0.00055482
  eigenvalues    EBANDS =       -34.67005997
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88640422 eV

  energy without entropy =      -13.88584941  energy(sigma->0) =      -13.88621928
  exchange ACFDT corr.  =        -0.00318355  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4571: real time      0.4583
    SETDIJ:  cpu time      0.7952: real time      0.7968
    TRIAL :  cpu time    258.1520: real time    259.1333
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1418: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time    259.5488: real time    260.5336

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5670029E-04  (-0.1730744E-03)
 number of electron      15.0000000 magnetization       0.0000001
 augmentation part       -0.0011762 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.93717440
  -Hartree energ DENC   =      -704.51029346
  -exchange      EXHF   =        33.31590641
  -V(xc)+E(xc)   XCENC  =       -83.53833245
  PAW double counting   =    101705.13721634  -101604.18335773
  entropy T*S    EENTRO =        -0.00053183
  eigenvalues    EBANDS =       -34.62560386
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88646092 eV

  energy without entropy =      -13.88592909  energy(sigma->0) =      -13.88628365
  exchange ACFDT corr.  =        -0.00317613  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4567: real time      0.4581
    SETDIJ:  cpu time      0.7962: real time      0.7978
    TRIAL :  cpu time    257.8748: real time    258.8683
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1412: real time      0.1419
    --------------------------------------------
      LOOP:  cpu time    259.2717: real time    260.2689

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1970674E-05  (-0.1672557E-03)
 number of electron      15.0000000 magnetization       0.0000001
 augmentation part       -0.0011803 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.93717440
  -Hartree energ DENC   =      -704.57433439
  -exchange      EXHF   =        33.31616498
  -V(xc)+E(xc)   XCENC  =       -83.53826481
  PAW double counting   =    101706.18386466  -101605.23008233
  entropy T*S    EENTRO =        -0.00053808
  eigenvalues    EBANDS =       -34.56183388
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88645895 eV

  energy without entropy =      -13.88592087  energy(sigma->0) =      -13.88627959
  exchange ACFDT corr.  =        -0.00316524  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4562: real time      0.4575
    SETDIJ:  cpu time      0.7962: real time      0.7978
    TRIAL :  cpu time    258.0471: real time    259.0458
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1409: real time      0.1416
    --------------------------------------------
      LOOP:  cpu time    259.4430: real time    260.4452

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6459163E-04  (-0.1423979E-04)
 number of electron      15.0000000 magnetization       0.0000001
 augmentation part       -0.0011828 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.93717440
  -Hartree energ DENC   =      -704.56433689
  -exchange      EXHF   =        33.31631626
  -V(xc)+E(xc)   XCENC  =       -83.53821979
  PAW double counting   =    101706.76920947  -101605.81546986
  entropy T*S    EENTRO =        -0.00054242
  eigenvalues    EBANDS =       -34.57204330
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88652354 eV

  energy without entropy =      -13.88598112  energy(sigma->0) =      -13.88634274
  exchange ACFDT corr.  =        -0.00316624  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4569: real time      0.4582
    SETDIJ:  cpu time      0.7951: real time      0.7967
    TRIAL :  cpu time    259.2601: real time    260.2307
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1418: real time      0.1424
    --------------------------------------------
      LOOP:  cpu time    260.6565: real time    261.6307

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1010274E-04  (-0.2425483E-04)
 number of electron      15.0000000 magnetization       0.0000001
 augmentation part       -0.0011837 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.93717440
  -Hartree energ DENC   =      -704.55127870
  -exchange      EXHF   =        33.31645722
  -V(xc)+E(xc)   XCENC  =       -83.53817520
  PAW double counting   =    101708.47672157  -101607.52301349
  entropy T*S    EENTRO =        -0.00053783
  eigenvalues    EBANDS =       -34.58526128
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88653365 eV

  energy without entropy =      -13.88599582  energy(sigma->0) =      -13.88635437
  exchange ACFDT corr.  =        -0.00316629  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4569: real time      0.4582
    SETDIJ:  cpu time      0.7947: real time      0.7962
    TRIAL :  cpu time    258.2402: real time    259.1977
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1413: real time      0.1420
    --------------------------------------------
      LOOP:  cpu time    259.6358: real time    260.5969

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4064823E-06  (-0.2404983E-04)
 number of electron      15.0000000 magnetization       0.0000000
 augmentation part       -0.0011833 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.93717440
  -Hartree energ DENC   =      -704.56698391
  -exchange      EXHF   =        33.31660214
  -V(xc)+E(xc)   XCENC  =       -83.53812687
  PAW double counting   =    101711.04718049  -101610.09348129
  entropy T*S    EENTRO =        -0.00053509
  eigenvalues    EBANDS =       -34.56974543
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88653405 eV

  energy without entropy =      -13.88599896  energy(sigma->0) =      -13.88635569
  exchange ACFDT corr.  =        -0.00316327  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4566: real time      0.4581
    SETDIJ:  cpu time      0.7946: real time      0.7962
    TRIAL :  cpu time    258.4223: real time    259.3767
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    258.4621: real time    259.4226
    CHARGE:  cpu time      0.1409: real time      0.1416
    --------------------------------------------
      LOOP:  cpu time    518.2793: real time    520.1980

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9362915E-05  (-0.2591718E-05)
 number of electron      15.0000000 magnetization       0.0000000
 augmentation part       -0.0011823 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       405.93717440
  -Hartree energ DENC   =      -704.58297491
  -exchange      EXHF   =        33.31659848
  -V(xc)+E(xc)   XCENC  =       -83.53810959
  PAW double counting   =    101713.61480602  -101612.66109820
  entropy T*S    EENTRO =        -0.00053420
  eigenvalues    EBANDS =       -34.55383385
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88654342 eV

  energy without entropy =      -13.88600922  energy(sigma->0) =      -13.88636535
  exchange ACFDT corr.  =        -0.00316202  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9917


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7954       2 -69.7051       3 -69.7620       4 -69.6983       5 -69.8215
 
 
 
 E-fermi :   3.2690     XC(G=0):  -5.1140     alpha+bet : -8.9779

 Fermi energy:         3.2689824496

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8611      1.00000
      2      -9.9234      1.00000
      3      -8.5578      1.00000
      4      -6.6979      1.00000
      5      -4.2561      1.00000
      6      -1.5049      1.00000
      7       1.7450      1.00000
      8       4.6612     -0.00000
      9       5.3529     -0.00000
     10       7.9060     -0.00000
     11       7.9989     -0.00000
     12      11.8850      0.00000
     13      12.1996      0.00000
     14      16.0803      0.00000
     15      16.1128      0.00000
     16      16.1324      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6134      1.00000
      2      -9.6751      1.00000
      3      -8.3082      1.00000
      4      -6.4465      1.00000
      5      -3.9994      1.00000
      6      -1.2540      1.00000
      7       1.9994      1.00000
      8       4.8793     -0.00000
      9       5.5606     -0.00000
     10       8.1057     -0.00000
     11       8.1946     -0.00000
     12      12.0246      0.00000
     13      12.3012      0.00000
     14      12.8460      0.00000
     15      13.6171      0.00000
     16      14.2012      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6134      1.00000
      2      -9.6751      1.00000
      3      -8.3082      1.00000
      4      -6.4465      1.00000
      5      -3.9994      1.00000
      6      -1.2540      1.00000
      7       1.9994      1.00000
      8       4.8793     -0.00000
      9       5.5606     -0.00000
     10       8.1057     -0.00000
     11       8.1946     -0.00000
     12      12.0246      0.00000
     13      12.3012      0.00000
     14      12.8460      0.00000
     15      13.6171      0.00000
     16      14.2128      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6134      1.00000
      2      -9.6751      1.00000
      3      -8.3082      1.00000
      4      -6.4465      1.00000
      5      -3.9994      1.00000
      6      -1.2540      1.00000
      7       1.9994      1.00000
      8       4.8793     -0.00000
      9       5.5606     -0.00000
     10       8.1057     -0.00000
     11       8.1946     -0.00000
     12      12.0246      0.00000
     13      12.3012      0.00000
     14      12.8460      0.00000
     15      13.6171      0.00000
     16      14.3926      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8700      1.00000
      2      -8.9299      1.00000
      3      -7.5591      1.00000
      4      -5.6927      1.00000
      5      -3.2322      1.00000
      6      -0.5049      1.00000
      7       2.7357      1.00053
      8       5.5046     -0.00000
      9       6.1746     -0.00000
     10       8.3965     -0.00000
     11       8.7414      0.00000
     12       9.2883      0.00000
     13       9.7466      0.00000
     14      10.8224      0.00000
     15      12.2867      0.00000
     16      12.6287      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8700      1.00000
      2      -8.9299      1.00000
      3      -7.5591      1.00000
      4      -5.6927      1.00000
      5      -3.2322      1.00000
      6      -0.5049      1.00000
      7       2.7357      1.00053
      8       5.5046     -0.00000
      9       6.1746     -0.00000
     10       8.3965     -0.00000
     11       8.7414      0.00000
     12       9.2883      0.00000
     13       9.7466      0.00000
     14      10.8224      0.00000
     15      12.3470      0.00000
     16      12.6337      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8700      1.00000
      2      -8.9299      1.00000
      3      -7.5591      1.00000
      4      -5.6927      1.00000
      5      -3.2322      1.00000
      6      -0.5049      1.00000
      7       2.7357      1.00053
      8       5.5046     -0.00000
      9       6.1746     -0.00000
     10       8.3965     -0.00000
     11       8.7414      0.00000
     12       9.2883      0.00000
     13       9.7466      0.00000
     14      10.8224      0.00000
     15      12.2863      0.00000
     16      12.6282      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6302      1.00000
      2      -7.6865      1.00000
      3      -6.3093      1.00000
      4      -4.4379      1.00000
      5      -1.9659      1.00000
      6       0.7181      1.00000
      7       3.7488     -0.00181
      8       5.0393     -0.00000
      9       5.9819     -0.00000
     10       6.7109     -0.00000
     11       7.1846     -0.00000
     12       7.3355     -0.00000
     13       8.8168      0.00000
     14       9.7159      0.00000
     15       9.9598      0.00000
     16      10.9800      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6302      1.00000
      2      -7.6865      1.00000
      3      -6.3093      1.00000
      4      -4.4379      1.00000
      5      -1.9659      1.00000
      6       0.7181      1.00000
      7       3.7488     -0.00181
      8       5.0393     -0.00000
      9       5.9819     -0.00000
     10       6.7109     -0.00000
     11       7.1846     -0.00000
     12       7.3355     -0.00000
     13       8.8168      0.00000
     14       9.7159      0.00000
     15       9.9598      0.00000
     16      10.8685      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6302      1.00000
      2      -7.6865      1.00000
      3      -6.3093      1.00000
      4      -4.4379      1.00000
      5      -1.9659      1.00000
      6       0.7181      1.00000
      7       3.7488     -0.00181
      8       5.0393     -0.00000
      9       5.9819     -0.00000
     10       6.7109     -0.00000
     11       7.1846     -0.00000
     12       7.3355     -0.00000
     13       8.8168      0.00000
     14       9.7159      0.00000
     15       9.9598      0.00000
     16      10.8685      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8910      1.00000
      2      -5.9419      1.00000
      3      -4.5578      1.00000
      4      -2.6919      1.00000
      5      -0.2823      1.00000
      6       1.2223      1.00000
      7       2.1134      1.00000
      8       2.8726      1.00842
      9       3.7904     -0.00073
     10       5.4786     -0.00000
     11       5.7044     -0.00000
     12       7.7203     -0.00000
     13       8.1909     -0.00000
     14       8.6789     -0.00000
     15       9.9683      0.00000
     16      10.9496      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8910      1.00000
      2      -5.9419      1.00000
      3      -4.5578      1.00000
      4      -2.6919      1.00000
      5      -0.2823      1.00000
      6       1.2223      1.00000
      7       2.1134      1.00000
      8       2.8726      1.00842
      9       3.7904     -0.00073
     10       5.4786     -0.00000
     11       5.7044     -0.00000
     12       7.7203     -0.00000
     13       8.1909     -0.00000
     14       8.6789     -0.00000
     15       9.9682      0.00000
     16      10.9326      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8910      1.00000
      2      -5.9419      1.00000
      3      -4.5578      1.00000
      4      -2.6919      1.00000
      5      -0.2823      1.00000
      6       1.2223      1.00000
      7       2.1134      1.00000
      8       2.8726      1.00842
      9       3.7904     -0.00073
     10       5.4786     -0.00000
     11       5.7044     -0.00000
     12       7.7203     -0.00000
     13       8.1909     -0.00000
     14       8.6789     -0.00000
     15       9.9682      0.00000
     16      10.8982      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6484      1.00000
      2      -3.6961      1.00000
      3      -2.3255      1.00000
      4      -1.9150      1.00000
      5      -1.0554      1.00000
      6      -0.5155      1.00000
      7       0.5955      1.00000
      8       2.1849      1.00000
      9       2.5944      1.00001
     10       4.6610     -0.00000
     11       4.8734     -0.00000
     12       7.1637     -0.00000
     13       7.6293     -0.00000
     14       9.7749      0.00000
     15       9.9884      0.00000
     16      10.4964      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6484      1.00000
      2      -3.6961      1.00000
      3      -2.3255      1.00000
      4      -1.9150      1.00000
      5      -1.0554      1.00000
      6      -0.5155      1.00000
      7       0.5955      1.00000
      8       2.1849      1.00000
      9       2.5944      1.00001
     10       4.6610     -0.00000
     11       4.8734     -0.00000
     12       7.1637     -0.00000
     13       7.6293     -0.00000
     14       9.7749      0.00000
     15       9.9888      0.00000
     16      10.5037      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6484      1.00000
      2      -3.6961      1.00000
      3      -2.3255      1.00000
      4      -1.9150      1.00000
      5      -1.0554      1.00000
      6      -0.5155      1.00000
      7       0.5955      1.00000
      8       2.1849      1.00000
      9       2.5944      1.00001
     10       4.6610     -0.00000
     11       4.8734     -0.00000
     12       7.1637     -0.00000
     13       7.6293     -0.00000
     14       9.7749      0.00000
     15       9.9880      0.00000
     16      10.5032      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1179      1.00000
      2      -9.1783      1.00000
      3      -7.8088      1.00000
      4      -5.9440      1.00000
      5      -3.4875      1.00000
      6      -0.7538      1.00000
      7       2.4956      1.00000
      8       5.3047     -0.00000
      9       5.9726     -0.00000
     10       8.4859     -0.00000
     11       8.5493     -0.00000
     12      11.0060      0.00000
     13      11.0434      0.00000
     14      11.5499      0.00000
     15      11.7025      0.00000
     16      12.5959      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1179      1.00000
      2      -9.1783      1.00000
      3      -7.8088      1.00000
      4      -5.9440      1.00000
      5      -3.4875      1.00000
      6      -0.7538      1.00000
      7       2.4956      1.00000
      8       5.3047     -0.00000
      9       5.9726     -0.00000
     10       8.4859     -0.00000
     11       8.5493     -0.00000
     12      11.0060      0.00000
     13      11.0434      0.00000
     14      11.5500      0.00000
     15      11.7026      0.00000
     16      12.5639      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1179      1.00000
      2      -9.1783      1.00000
      3      -7.8088      1.00000
      4      -5.9440      1.00000
      5      -3.4875      1.00000
      6      -0.7538      1.00000
      7       2.4956      1.00000
      8       5.3047     -0.00000
      9       5.9726     -0.00000
     10       8.4859     -0.00000
     11       8.5493     -0.00000
     12      11.0060      0.00000
     13      11.0434      0.00000
     14      11.5500      0.00000
     15      11.7037      0.00000
     16      12.5830      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1263      1.00000
      2      -8.1841      1.00000
      3      -6.8095      1.00000
      4      -4.9397      1.00000
      5      -2.4701      1.00000
      6       0.2363      1.00000
      7       3.4237      0.01748
      8       5.9993     -0.00000
      9       6.7232     -0.00000
     10       7.3074     -0.00000
     11       7.9319     -0.00000
     12       8.9743      0.00000
     13       9.1771      0.00000
     14       9.5864      0.00000
     15       9.8212      0.00000
     16      10.2719      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1263      1.00000
      2      -8.1841      1.00000
      3      -6.8095      1.00000
      4      -4.9397      1.00000
      5      -2.4701      1.00000
      6       0.2363      1.00000
      7       3.4237      0.01748
      8       5.9993     -0.00000
      9       6.7232     -0.00000
     10       7.3074     -0.00000
     11       7.9319     -0.00000
     12       8.9743      0.00000
     13       9.1771      0.00000
     14       9.5864      0.00000
     15       9.8212      0.00000
     16      10.2718      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1263      1.00000
      2      -8.1841      1.00000
      3      -6.8095      1.00000
      4      -4.9397      1.00000
      5      -2.4701      1.00000
      6       0.2363      1.00000
      7       3.4237      0.01748
      8       5.9993     -0.00000
      9       6.7232     -0.00000
     10       7.3074     -0.00000
     11       7.9319     -0.00000
     12       8.9743      0.00000
     13       9.1771      0.00000
     14       9.5864      0.00000
     15       9.8212      0.00000
     16      10.2719      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1263      1.00000
      2      -8.1841      1.00000
      3      -6.8095      1.00000
      4      -4.9397      1.00000
      5      -2.4701      1.00000
      6       0.2363      1.00000
      7       3.4237      0.01748
      8       5.9993     -0.00000
      9       6.7232     -0.00000
     10       7.3074     -0.00000
     11       7.9319     -0.00000
     12       8.9743      0.00000
     13       9.1771      0.00000
     14       9.5864      0.00000
     15       9.8212      0.00000
     16      10.2718      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1263      1.00000
      2      -8.1841      1.00000
      3      -6.8095      1.00000
      4      -4.9397      1.00000
      5      -2.4701      1.00000
      6       0.2363      1.00000
      7       3.4237      0.01748
      8       5.9993     -0.00000
      9       6.7232     -0.00000
     10       7.3074     -0.00000
     11       7.9319     -0.00000
     12       8.9743      0.00000
     13       9.1771      0.00000
     14       9.5864      0.00000
     15       9.8212      0.00000
     16      10.2723      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1263      1.00000
      2      -8.1841      1.00000
      3      -6.8095      1.00000
      4      -4.9397      1.00000
      5      -2.4701      1.00000
      6       0.2363      1.00000
      7       3.4237      0.01748
      8       5.9993     -0.00000
      9       6.7232     -0.00000
     10       7.3074     -0.00000
     11       7.9319     -0.00000
     12       8.9743      0.00000
     13       9.1771      0.00000
     14       9.5864      0.00000
     15       9.8212      0.00000
     16      10.2718      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6367      1.00000
      2      -6.6902      1.00000
      3      -5.3085      1.00000
      4      -3.4375      1.00000
      5      -0.9742      1.00000
      6       1.6265      1.00000
      7       3.2094      0.74345
      8       4.2369     -0.00000
      9       5.1268     -0.00000
     10       5.6222     -0.00000
     11       7.1728     -0.00000
     12       7.5030     -0.00000
     13       8.0376     -0.00000
     14       8.5128     -0.00000
     15       9.0415      0.00000
     16       9.6403      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6367      1.00000
      2      -6.6902      1.00000
      3      -5.3085      1.00000
      4      -3.4375      1.00000
      5      -0.9742      1.00000
      6       1.6265      1.00000
      7       3.2094      0.74345
      8       4.2369     -0.00000
      9       5.1268     -0.00000
     10       5.6222     -0.00000
     11       7.1728     -0.00000
     12       7.5030     -0.00000
     13       8.0376     -0.00000
     14       8.5128     -0.00000
     15       9.0415      0.00000
     16       9.6403      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6367      1.00000
      2      -6.6902      1.00000
      3      -5.3085      1.00000
      4      -3.4375      1.00000
      5      -0.9742      1.00000
      6       1.6265      1.00000
      7       3.2094      0.74345
      8       4.2369     -0.00000
      9       5.1268     -0.00000
     10       5.6222     -0.00000
     11       7.1728     -0.00000
     12       7.5030     -0.00000
     13       8.0376     -0.00000
     14       8.5128     -0.00000
     15       9.0415      0.00000
     16       9.6403      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6367      1.00000
      2      -6.6902      1.00000
      3      -5.3085      1.00000
      4      -3.4375      1.00000
      5      -0.9742      1.00000
      6       1.6265      1.00000
      7       3.2094      0.74345
      8       4.2369     -0.00000
      9       5.1268     -0.00000
     10       5.6222     -0.00000
     11       7.1728     -0.00000
     12       7.5030     -0.00000
     13       8.0376     -0.00000
     14       8.5128     -0.00000
     15       9.0415      0.00000
     16       9.6403      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6367      1.00000
      2      -6.6902      1.00000
      3      -5.3085      1.00000
      4      -3.4375      1.00000
      5      -0.9742      1.00000
      6       1.6265      1.00000
      7       3.2094      0.74345
      8       4.2369     -0.00000
      9       5.1268     -0.00000
     10       5.6222     -0.00000
     11       7.1728     -0.00000
     12       7.5030     -0.00000
     13       8.0376     -0.00000
     14       8.5128     -0.00000
     15       9.0415      0.00000
     16       9.6404      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6367      1.00000
      2      -6.6902      1.00000
      3      -5.3085      1.00000
      4      -3.4375      1.00000
      5      -0.9742      1.00000
      6       1.6265      1.00000
      7       3.2094      0.74345
      8       4.2369     -0.00000
      9       5.1268     -0.00000
     10       5.6222     -0.00000
     11       7.1728     -0.00000
     12       7.5030     -0.00000
     13       8.0376     -0.00000
     14       8.5128     -0.00000
     15       9.0415      0.00000
     16       9.6403      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6451      1.00000
      2      -4.6937      1.00000
      3      -3.3097      1.00000
      4      -1.4755      1.00000
      5      -0.2225      1.00000
      6       0.4808      1.00000
      7       1.3395      1.00000
      8       2.4275      1.00000
      9       3.7925     -0.00068
     10       4.1093     -0.00000
     11       6.2504     -0.00000
     12       6.7076     -0.00000
     13       7.7299     -0.00000
     14       8.4614     -0.00000
     15       8.9385      0.00000
     16       9.6166      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6451      1.00000
      2      -4.6937      1.00000
      3      -3.3097      1.00000
      4      -1.4755      1.00000
      5      -0.2225      1.00000
      6       0.4808      1.00000
      7       1.3395      1.00000
      8       2.4275      1.00000
      9       3.7925     -0.00068
     10       4.1093     -0.00000
     11       6.2504     -0.00000
     12       6.7076     -0.00000
     13       7.7299     -0.00000
     14       8.4612     -0.00000
     15       8.9518      0.00000
     16       9.6890      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6451      1.00000
      2      -4.6937      1.00000
      3      -3.3097      1.00000
      4      -1.4755      1.00000
      5      -0.2225      1.00000
      6       0.4808      1.00000
      7       1.3395      1.00000
      8       2.4275      1.00000
      9       3.7925     -0.00068
     10       4.1093     -0.00000
     11       6.2504     -0.00000
     12       6.7076     -0.00000
     13       7.7299     -0.00000
     14       8.4612     -0.00000
     15       8.9383      0.00000
     16       9.3966      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6451      1.00000
      2      -4.6937      1.00000
      3      -3.3097      1.00000
      4      -1.4755      1.00000
      5      -0.2225      1.00000
      6       0.4808      1.00000
      7       1.3395      1.00000
      8       2.4275      1.00000
      9       3.7925     -0.00068
     10       4.1093     -0.00000
     11       6.2504     -0.00000
     12       6.7076     -0.00000
     13       7.7299     -0.00000
     14       8.4612     -0.00000
     15       8.9383      0.00000
     16       9.4461      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6451      1.00000
      2      -4.6937      1.00000
      3      -3.3097      1.00000
      4      -1.4755      1.00000
      5      -0.2225      1.00000
      6       0.4808      1.00000
      7       1.3395      1.00000
      8       2.4275      1.00000
      9       3.7925     -0.00068
     10       4.1093     -0.00000
     11       6.2504     -0.00000
     12       6.7076     -0.00000
     13       7.7299     -0.00000
     14       8.4612     -0.00000
     15       8.9383      0.00000
     16       9.3991      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6451      1.00000
      2      -4.6937      1.00000
      3      -3.3097      1.00000
      4      -1.4755      1.00000
      5      -0.2225      1.00000
      6       0.4808      1.00000
      7       1.3395      1.00000
      8       2.4275      1.00000
      9       3.7925     -0.00068
     10       4.1093     -0.00000
     11       6.2504     -0.00000
     12       6.7076     -0.00000
     13       7.7299     -0.00000
     14       8.4612     -0.00000
     15       8.9383      0.00000
     16       9.3955      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1669      1.00000
      2      -3.1372      1.00000
      3      -2.2140      1.00000
      4      -2.2039      1.00000
      5      -1.0667      1.00000
      6      -0.6740      1.00000
      7       0.8393      1.00000
      8       1.5973      1.00000
      9       3.5838     -0.02436
     10       3.7330     -0.00251
     11       5.8344     -0.00000
     12       6.2192     -0.00000
     13       7.4006     -0.00000
     14       8.1853     -0.00000
     15       9.0019      0.00000
     16       9.2942      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1669      1.00000
      2      -3.1372      1.00000
      3      -2.2140      1.00000
      4      -2.2039      1.00000
      5      -1.0667      1.00000
      6      -0.6740      1.00000
      7       0.8393      1.00000
      8       1.5973      1.00000
      9       3.5838     -0.02436
     10       3.7330     -0.00251
     11       5.8344     -0.00000
     12       6.2192     -0.00000
     13       7.4006     -0.00000
     14       8.1853     -0.00000
     15       9.0019      0.00000
     16       9.2910      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1669      1.00000
      2      -3.1372      1.00000
      3      -2.2140      1.00000
      4      -2.2039      1.00000
      5      -1.0667      1.00000
      6      -0.6740      1.00000
      7       0.8393      1.00000
      8       1.5973      1.00000
      9       3.5838     -0.02436
     10       3.7330     -0.00251
     11       5.8344     -0.00000
     12       6.2192     -0.00000
     13       7.4006     -0.00000
     14       8.1853     -0.00000
     15       9.0019      0.00000
     16       9.2917      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8851      1.00000
      2      -6.9396      1.00000
      3      -5.5588      1.00000
      4      -3.6875      1.00000
      5      -1.2176      1.00000
      6       1.4360      1.00000
      7       4.3267     -0.00000
      8       5.4894     -0.00000
      9       5.8797     -0.00000
     10       6.5092     -0.00000
     11       6.8060     -0.00000
     12       7.3102     -0.00000
     13       7.7847     -0.00000
     14       7.8870     -0.00000
     15       8.0334     -0.00000
     16       9.4273      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8851      1.00000
      2      -6.9396      1.00000
      3      -5.5588      1.00000
      4      -3.6875      1.00000
      5      -1.2176      1.00000
      6       1.4360      1.00000
      7       4.3267     -0.00000
      8       5.4894     -0.00000
      9       5.8797     -0.00000
     10       6.5092     -0.00000
     11       6.8060     -0.00000
     12       7.3102     -0.00000
     13       7.7847     -0.00000
     14       7.8870     -0.00000
     15       8.0334     -0.00000
     16       9.4580      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8851      1.00000
      2      -6.9396      1.00000
      3      -5.5588      1.00000
      4      -3.6875      1.00000
      5      -1.2176      1.00000
      6       1.4360      1.00000
      7       4.3267     -0.00000
      8       5.4894     -0.00000
      9       5.8797     -0.00000
     10       6.5092     -0.00000
     11       6.8060     -0.00000
     12       7.3102     -0.00000
     13       7.7847     -0.00000
     14       7.8870     -0.00000
     15       8.0334     -0.00000
     16       9.4298      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1427      1.00000
      2      -5.1933      1.00000
      3      -3.8075      1.00000
      4      -1.9506      1.00000
      5       0.4322      1.00000
      6       1.9485      1.00000
      7       2.7916      1.00186
      8       3.5293     -0.03468
      9       4.4531     -0.00000
     10       4.6368     -0.00000
     11       5.5094     -0.00000
     12       6.0796     -0.00000
     13       6.6421     -0.00000
     14       7.1747     -0.00000
     15       8.4605     -0.00000
     16       8.8320      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1427      1.00000
      2      -5.1933      1.00000
      3      -3.8075      1.00000
      4      -1.9506      1.00000
      5       0.4322      1.00000
      6       1.9485      1.00000
      7       2.7916      1.00186
      8       3.5293     -0.03468
      9       4.4531     -0.00000
     10       4.6368     -0.00000
     11       5.5094     -0.00000
     12       6.0796     -0.00000
     13       6.6421     -0.00000
     14       7.1747     -0.00000
     15       8.4593     -0.00000
     16       8.8307      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1427      1.00000
      2      -5.1933      1.00000
      3      -3.8075      1.00000
      4      -1.9506      1.00000
      5       0.4322      1.00000
      6       1.9485      1.00000
      7       2.7916      1.00186
      8       3.5293     -0.03468
      9       4.4531     -0.00000
     10       4.6368     -0.00000
     11       5.5094     -0.00000
     12       6.0796     -0.00000
     13       6.6421     -0.00000
     14       7.1747     -0.00000
     15       8.4580     -0.00000
     16       8.8241      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1427      1.00000
      2      -5.1933      1.00000
      3      -3.8075      1.00000
      4      -1.9506      1.00000
      5       0.4322      1.00000
      6       1.9485      1.00000
      7       2.7916      1.00186
      8       3.5293     -0.03468
      9       4.4531     -0.00000
     10       4.6368     -0.00000
     11       5.5094     -0.00000
     12       6.0796     -0.00000
     13       6.6421     -0.00000
     14       7.1747     -0.00000
     15       8.4578     -0.00000
     16       8.8281      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1427      1.00000
      2      -5.1933      1.00000
      3      -3.8075      1.00000
      4      -1.9506      1.00000
      5       0.4322      1.00000
      6       1.9485      1.00000
      7       2.7916      1.00186
      8       3.5293     -0.03468
      9       4.4531     -0.00000
     10       4.6368     -0.00000
     11       5.5094     -0.00000
     12       6.0796     -0.00000
     13       6.6421     -0.00000
     14       7.1747     -0.00000
     15       8.4580     -0.00000
     16       8.8358      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1427      1.00000
      2      -5.1933      1.00000
      3      -3.8075      1.00000
      4      -1.9506      1.00000
      5       0.4322      1.00000
      6       1.9485      1.00000
      7       2.7916      1.00186
      8       3.5293     -0.03468
      9       4.4531     -0.00000
     10       4.6368     -0.00000
     11       5.5094     -0.00000
     12       6.0796     -0.00000
     13       6.6421     -0.00000
     14       7.1747     -0.00000
     15       8.5056     -0.00000
     16       8.9348      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8960      1.00000
      2      -2.9485      1.00000
      3      -1.5832      1.00000
      4      -1.1636      1.00000
      5      -0.3230      1.00000
      6       0.2019      1.00000
      7       1.3219      1.00000
      8       2.8099      1.00273
      9       3.1867      0.81954
     10       4.1156     -0.00000
     11       4.8328     -0.00000
     12       5.6170     -0.00000
     13       5.8940     -0.00000
     14       6.7926     -0.00000
     15       7.9202     -0.00000
     16       8.2964     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8960      1.00000
      2      -2.9485      1.00000
      3      -1.5832      1.00000
      4      -1.1636      1.00000
      5      -0.3230      1.00000
      6       0.2019      1.00000
      7       1.3219      1.00000
      8       2.8099      1.00273
      9       3.1867      0.81953
     10       4.1156     -0.00000
     11       4.8328     -0.00000
     12       5.6170     -0.00000
     13       5.8940     -0.00000
     14       6.7926     -0.00000
     15       7.9201     -0.00000
     16       8.3318     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8960      1.00000
      2      -2.9485      1.00000
      3      -1.5832      1.00000
      4      -1.1636      1.00000
      5      -0.3230      1.00000
      6       0.2019      1.00000
      7       1.3219      1.00000
      8       2.8099      1.00273
      9       3.1867      0.81954
     10       4.1156     -0.00000
     11       4.8328     -0.00000
     12       5.6170     -0.00000
     13       5.8940     -0.00000
     14       6.7926     -0.00000
     15       7.9200     -0.00000
     16       8.3572     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8960      1.00000
      2      -2.9485      1.00000
      3      -1.5832      1.00000
      4      -1.1636      1.00000
      5      -0.3230      1.00000
      6       0.2019      1.00000
      7       1.3219      1.00000
      8       2.8099      1.00273
      9       3.1867      0.81954
     10       4.1156     -0.00000
     11       4.8328     -0.00000
     12       5.6170     -0.00000
     13       5.8940     -0.00000
     14       6.7926     -0.00000
     15       7.9200     -0.00000
     16       8.3124     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8960      1.00000
      2      -2.9485      1.00000
      3      -1.5832      1.00000
      4      -1.1636      1.00000
      5      -0.3230      1.00000
      6       0.2019      1.00000
      7       1.3219      1.00000
      8       2.8099      1.00273
      9       3.1867      0.81954
     10       4.1156     -0.00000
     11       4.8328     -0.00000
     12       5.6170     -0.00000
     13       5.8940     -0.00000
     14       6.7927     -0.00000
     15       7.9202     -0.00000
     16       8.2862     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8960      1.00000
      2      -2.9485      1.00000
      3      -1.5832      1.00000
      4      -1.1636      1.00000
      5      -0.3230      1.00000
      6       0.2019      1.00000
      7       1.3219      1.00000
      8       2.8099      1.00273
      9       3.1867      0.81954
     10       4.1156     -0.00000
     11       4.8328     -0.00000
     12       5.6170     -0.00000
     13       5.8940     -0.00000
     14       6.7926     -0.00000
     15       7.9201     -0.00000
     16       8.3770     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1440      1.00000
      2      -3.1965      1.00000
      3      -1.8193      1.00000
      4      -0.0437      1.00000
      5       1.2474      1.00000
      6       1.2596      1.00000
      7       1.7659      1.00000
      8       2.1915      1.00000
      9       2.9273      1.01809
     10       3.4532     -0.01369
     11       4.2109     -0.00000
     12       5.3049     -0.00000
     13       5.3697     -0.00000
     14       6.0328     -0.00000
     15       7.8581     -0.00000
     16       7.9198     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1440      1.00000
      2      -3.1965      1.00000
      3      -1.8193      1.00000
      4      -0.0437      1.00000
      5       1.2474      1.00000
      6       1.2596      1.00000
      7       1.7659      1.00000
      8       2.1915      1.00000
      9       2.9273      1.01809
     10       3.4532     -0.01369
     11       4.2109     -0.00000
     12       5.3049     -0.00000
     13       5.3697     -0.00000
     14       6.0328     -0.00000
     15       7.8561     -0.00000
     16       7.9125     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1440      1.00000
      2      -3.1965      1.00000
      3      -1.8193      1.00000
      4      -0.0437      1.00000
      5       1.2474      1.00000
      6       1.2596      1.00000
      7       1.7659      1.00000
      8       2.1915      1.00000
      9       2.9273      1.01809
     10       3.4532     -0.01369
     11       4.2109     -0.00000
     12       5.3049     -0.00000
     13       5.3697     -0.00000
     14       6.0328     -0.00000
     15       7.8590     -0.00000
     16       7.9125     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6668      1.00000
      2      -1.6343      1.00000
      3      -0.7432      1.00000
      4      -0.7124      1.00000
      5       0.3837      1.00000
      6       0.7517      1.00000
      7       1.0488      1.00000
      8       1.7917      1.00000
      9       2.3358      1.00000
     10       2.6022      1.00001
     11       3.9201     -0.00002
     12       5.2027     -0.00000
     13       5.4259     -0.00000
     14       5.6140     -0.00000
     15       7.3052     -0.00000
     16       7.6307     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6668      1.00000
      2      -1.6343      1.00000
      3      -0.7432      1.00000
      4      -0.7124      1.00000
      5       0.3837      1.00000
      6       0.7517      1.00000
      7       1.0488      1.00000
      8       1.7917      1.00000
      9       2.3358      1.00000
     10       2.6022      1.00001
     11       3.9201     -0.00002
     12       5.2027     -0.00000
     13       5.4259     -0.00000
     14       5.6140     -0.00000
     15       7.3054     -0.00000
     16       7.6588     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6668      1.00000
      2      -1.6343      1.00000
      3      -0.7432      1.00000
      4      -0.7124      1.00000
      5       0.3837      1.00000
      6       0.7517      1.00000
      7       1.0488      1.00000
      8       1.7917      1.00000
      9       2.3358      1.00000
     10       2.6022      1.00001
     11       3.9201     -0.00002
     12       5.2027     -0.00000
     13       5.4259     -0.00000
     14       5.6140     -0.00000
     15       7.3052     -0.00000
     16       7.6399     -0.00000
 Fermi energy:         3.2689824496

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8611      1.00000
      2      -9.9234      1.00000
      3      -8.5578      1.00000
      4      -6.6979      1.00000
      5      -4.2561      1.00000
      6      -1.5049      1.00000
      7       1.7450      1.00000
      8       4.6612     -0.00000
      9       5.3529     -0.00000
     10       7.9060     -0.00000
     11       7.9989     -0.00000
     12      11.8850      0.00000
     13      12.1996      0.00000
     14      16.0841      0.00000
     15      16.0951      0.00000
     16      16.2246      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6134      1.00000
      2      -9.6751      1.00000
      3      -8.3082      1.00000
      4      -6.4465      1.00000
      5      -3.9994      1.00000
      6      -1.2540      1.00000
      7       1.9994      1.00000
      8       4.8793     -0.00000
      9       5.5606     -0.00000
     10       8.1057     -0.00000
     11       8.1946     -0.00000
     12      12.0246      0.00000
     13      12.3012      0.00000
     14      12.8460      0.00000
     15      13.6171      0.00000
     16      14.2479      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6134      1.00000
      2      -9.6751      1.00000
      3      -8.3082      1.00000
      4      -6.4465      1.00000
      5      -3.9994      1.00000
      6      -1.2540      1.00000
      7       1.9994      1.00000
      8       4.8793     -0.00000
      9       5.5606     -0.00000
     10       8.1057     -0.00000
     11       8.1946     -0.00000
     12      12.0246      0.00000
     13      12.3012      0.00000
     14      12.8460      0.00000
     15      13.6171      0.00000
     16      14.2074      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6134      1.00000
      2      -9.6751      1.00000
      3      -8.3082      1.00000
      4      -6.4465      1.00000
      5      -3.9994      1.00000
      6      -1.2540      1.00000
      7       1.9994      1.00000
      8       4.8793     -0.00000
      9       5.5606     -0.00000
     10       8.1057     -0.00000
     11       8.1946     -0.00000
     12      12.0246      0.00000
     13      12.3012      0.00000
     14      12.8460      0.00000
     15      13.6171      0.00000
     16      14.2182      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8700      1.00000
      2      -8.9299      1.00000
      3      -7.5591      1.00000
      4      -5.6927      1.00000
      5      -3.2322      1.00000
      6      -0.5049      1.00000
      7       2.7357      1.00053
      8       5.5046     -0.00000
      9       6.1746     -0.00000
     10       8.3965     -0.00000
     11       8.7414      0.00000
     12       9.2883      0.00000
     13       9.7466      0.00000
     14      10.8224      0.00000
     15      12.2867      0.00000
     16      12.6383      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8700      1.00000
      2      -8.9299      1.00000
      3      -7.5591      1.00000
      4      -5.6927      1.00000
      5      -3.2322      1.00000
      6      -0.5049      1.00000
      7       2.7357      1.00053
      8       5.5046     -0.00000
      9       6.1746     -0.00000
     10       8.3965     -0.00000
     11       8.7414      0.00000
     12       9.2883      0.00000
     13       9.7466      0.00000
     14      10.8224      0.00000
     15      12.2860      0.00000
     16      12.6284      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8700      1.00000
      2      -8.9299      1.00000
      3      -7.5591      1.00000
      4      -5.6927      1.00000
      5      -3.2322      1.00000
      6      -0.5049      1.00000
      7       2.7357      1.00053
      8       5.5046     -0.00000
      9       6.1746     -0.00000
     10       8.3965     -0.00000
     11       8.7414      0.00000
     12       9.2883      0.00000
     13       9.7466      0.00000
     14      10.8224      0.00000
     15      12.2861      0.00000
     16      12.6283      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6302      1.00000
      2      -7.6865      1.00000
      3      -6.3093      1.00000
      4      -4.4379      1.00000
      5      -1.9659      1.00000
      6       0.7181      1.00000
      7       3.7488     -0.00181
      8       5.0393     -0.00000
      9       5.9819     -0.00000
     10       6.7109     -0.00000
     11       7.1846     -0.00000
     12       7.3355     -0.00000
     13       8.8168      0.00000
     14       9.7159      0.00000
     15       9.9598      0.00000
     16      10.8685      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6302      1.00000
      2      -7.6865      1.00000
      3      -6.3093      1.00000
      4      -4.4379      1.00000
      5      -1.9659      1.00000
      6       0.7181      1.00000
      7       3.7488     -0.00181
      8       5.0393     -0.00000
      9       5.9819     -0.00000
     10       6.7109     -0.00000
     11       7.1846     -0.00000
     12       7.3355     -0.00000
     13       8.8168      0.00000
     14       9.7159      0.00000
     15       9.9598      0.00000
     16      10.8685      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6302      1.00000
      2      -7.6865      1.00000
      3      -6.3093      1.00000
      4      -4.4379      1.00000
      5      -1.9659      1.00000
      6       0.7181      1.00000
      7       3.7488     -0.00181
      8       5.0393     -0.00000
      9       5.9819     -0.00000
     10       6.7109     -0.00000
     11       7.1846     -0.00000
     12       7.3355     -0.00000
     13       8.8168      0.00000
     14       9.7159      0.00000
     15       9.9598      0.00000
     16      10.8685      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8910      1.00000
      2      -5.9419      1.00000
      3      -4.5578      1.00000
      4      -2.6919      1.00000
      5      -0.2823      1.00000
      6       1.2223      1.00000
      7       2.1134      1.00000
      8       2.8726      1.00842
      9       3.7904     -0.00073
     10       5.4786     -0.00000
     11       5.7044     -0.00000
     12       7.7203     -0.00000
     13       8.1909     -0.00000
     14       8.6789     -0.00000
     15       9.9682      0.00000
     16      10.8932      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8910      1.00000
      2      -5.9419      1.00000
      3      -4.5578      1.00000
      4      -2.6919      1.00000
      5      -0.2823      1.00000
      6       1.2223      1.00000
      7       2.1134      1.00000
      8       2.8726      1.00842
      9       3.7904     -0.00073
     10       5.4786     -0.00000
     11       5.7044     -0.00000
     12       7.7203     -0.00000
     13       8.1909     -0.00000
     14       8.6789     -0.00000
     15       9.9682      0.00000
     16      10.9097      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8910      1.00000
      2      -5.9419      1.00000
      3      -4.5578      1.00000
      4      -2.6919      1.00000
      5      -0.2823      1.00000
      6       1.2223      1.00000
      7       2.1134      1.00000
      8       2.8726      1.00842
      9       3.7904     -0.00073
     10       5.4786     -0.00000
     11       5.7044     -0.00000
     12       7.7203     -0.00000
     13       8.1909     -0.00000
     14       8.6789     -0.00000
     15       9.9682      0.00000
     16      10.9421      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6484      1.00000
      2      -3.6961      1.00000
      3      -2.3255      1.00000
      4      -1.9150      1.00000
      5      -1.0554      1.00000
      6      -0.5155      1.00000
      7       0.5955      1.00000
      8       2.1849      1.00000
      9       2.5944      1.00001
     10       4.6610     -0.00000
     11       4.8734     -0.00000
     12       7.1637     -0.00000
     13       7.6293     -0.00000
     14       9.7749      0.00000
     15       9.9893      0.00000
     16      10.4964      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6484      1.00000
      2      -3.6961      1.00000
      3      -2.3255      1.00000
      4      -1.9150      1.00000
      5      -1.0554      1.00000
      6      -0.5155      1.00000
      7       0.5955      1.00000
      8       2.1849      1.00000
      9       2.5944      1.00001
     10       4.6610     -0.00000
     11       4.8734     -0.00000
     12       7.1637     -0.00000
     13       7.6293     -0.00000
     14       9.7756      0.00000
     15       9.9901      0.00000
     16      10.4486      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6484      1.00000
      2      -3.6961      1.00000
      3      -2.3255      1.00000
      4      -1.9150      1.00000
      5      -1.0554      1.00000
      6      -0.5155      1.00000
      7       0.5955      1.00000
      8       2.1849      1.00000
      9       2.5944      1.00001
     10       4.6610     -0.00000
     11       4.8734     -0.00000
     12       7.1637     -0.00000
     13       7.6293     -0.00000
     14       9.7749      0.00000
     15       9.9883      0.00000
     16      10.4993      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1179      1.00000
      2      -9.1783      1.00000
      3      -7.8088      1.00000
      4      -5.9440      1.00000
      5      -3.4875      1.00000
      6      -0.7538      1.00000
      7       2.4956      1.00000
      8       5.3047     -0.00000
      9       5.9726     -0.00000
     10       8.4859     -0.00000
     11       8.5493     -0.00000
     12      11.0060      0.00000
     13      11.0434      0.00000
     14      11.5500      0.00000
     15      11.7027      0.00000
     16      12.5670      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1179      1.00000
      2      -9.1783      1.00000
      3      -7.8088      1.00000
      4      -5.9440      1.00000
      5      -3.4875      1.00000
      6      -0.7538      1.00000
      7       2.4956      1.00000
      8       5.3047     -0.00000
      9       5.9726     -0.00000
     10       8.4859     -0.00000
     11       8.5493     -0.00000
     12      11.0060      0.00000
     13      11.0434      0.00000
     14      11.5500      0.00000
     15      11.7024      0.00000
     16      12.5748      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1179      1.00000
      2      -9.1783      1.00000
      3      -7.8088      1.00000
      4      -5.9440      1.00000
      5      -3.4875      1.00000
      6      -0.7538      1.00000
      7       2.4956      1.00000
      8       5.3047     -0.00000
      9       5.9726     -0.00000
     10       8.4859     -0.00000
     11       8.5493     -0.00000
     12      11.0060      0.00000
     13      11.0434      0.00000
     14      11.5499      0.00000
     15      11.7026      0.00000
     16      12.5517      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1263      1.00000
      2      -8.1841      1.00000
      3      -6.8095      1.00000
      4      -4.9397      1.00000
      5      -2.4701      1.00000
      6       0.2363      1.00000
      7       3.4237      0.01748
      8       5.9993     -0.00000
      9       6.7232     -0.00000
     10       7.3074     -0.00000
     11       7.9319     -0.00000
     12       8.9743      0.00000
     13       9.1771      0.00000
     14       9.5864      0.00000
     15       9.8212      0.00000
     16      10.2737      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1263      1.00000
      2      -8.1841      1.00000
      3      -6.8095      1.00000
      4      -4.9397      1.00000
      5      -2.4701      1.00000
      6       0.2363      1.00000
      7       3.4237      0.01749
      8       5.9993     -0.00000
      9       6.7232     -0.00000
     10       7.3074     -0.00000
     11       7.9319     -0.00000
     12       8.9743      0.00000
     13       9.1771      0.00000
     14       9.5864      0.00000
     15       9.8212      0.00000
     16      10.2734      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1263      1.00000
      2      -8.1841      1.00000
      3      -6.8095      1.00000
      4      -4.9397      1.00000
      5      -2.4701      1.00000
      6       0.2363      1.00000
      7       3.4237      0.01749
      8       5.9993     -0.00000
      9       6.7232     -0.00000
     10       7.3074     -0.00000
     11       7.9319     -0.00000
     12       8.9743      0.00000
     13       9.1771      0.00000
     14       9.5864      0.00000
     15       9.8212      0.00000
     16      10.2722      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1263      1.00000
      2      -8.1841      1.00000
      3      -6.8095      1.00000
      4      -4.9397      1.00000
      5      -2.4701      1.00000
      6       0.2363      1.00000
      7       3.4237      0.01748
      8       5.9993     -0.00000
      9       6.7232     -0.00000
     10       7.3074     -0.00000
     11       7.9319     -0.00000
     12       8.9743      0.00000
     13       9.1771      0.00000
     14       9.5864      0.00000
     15       9.8213      0.00000
     16      10.2718      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1263      1.00000
      2      -8.1841      1.00000
      3      -6.8095      1.00000
      4      -4.9397      1.00000
      5      -2.4701      1.00000
      6       0.2363      1.00000
      7       3.4237      0.01749
      8       5.9993     -0.00000
      9       6.7232     -0.00000
     10       7.3074     -0.00000
     11       7.9319     -0.00000
     12       8.9743      0.00000
     13       9.1771      0.00000
     14       9.5864      0.00000
     15       9.8212      0.00000
     16      10.2718      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1263      1.00000
      2      -8.1841      1.00000
      3      -6.8095      1.00000
      4      -4.9397      1.00000
      5      -2.4701      1.00000
      6       0.2363      1.00000
      7       3.4237      0.01748
      8       5.9993     -0.00000
      9       6.7232     -0.00000
     10       7.3074     -0.00000
     11       7.9319     -0.00000
     12       8.9743      0.00000
     13       9.1771      0.00000
     14       9.5864      0.00000
     15       9.8212      0.00000
     16      10.2718      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6367      1.00000
      2      -6.6902      1.00000
      3      -5.3085      1.00000
      4      -3.4375      1.00000
      5      -0.9742      1.00000
      6       1.6265      1.00000
      7       3.2094      0.74345
      8       4.2369     -0.00000
      9       5.1268     -0.00000
     10       5.6222     -0.00000
     11       7.1728     -0.00000
     12       7.5030     -0.00000
     13       8.0376     -0.00000
     14       8.5128     -0.00000
     15       9.0415      0.00000
     16       9.6402      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6367      1.00000
      2      -6.6902      1.00000
      3      -5.3085      1.00000
      4      -3.4375      1.00000
      5      -0.9742      1.00000
      6       1.6265      1.00000
      7       3.2094      0.74345
      8       4.2369     -0.00000
      9       5.1268     -0.00000
     10       5.6222     -0.00000
     11       7.1728     -0.00000
     12       7.5030     -0.00000
     13       8.0376     -0.00000
     14       8.5128     -0.00000
     15       9.0415      0.00000
     16       9.6407      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6367      1.00000
      2      -6.6902      1.00000
      3      -5.3085      1.00000
      4      -3.4375      1.00000
      5      -0.9742      1.00000
      6       1.6265      1.00000
      7       3.2094      0.74345
      8       4.2369     -0.00000
      9       5.1268     -0.00000
     10       5.6222     -0.00000
     11       7.1728     -0.00000
     12       7.5030     -0.00000
     13       8.0376     -0.00000
     14       8.5128     -0.00000
     15       9.0415      0.00000
     16       9.6403      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6367      1.00000
      2      -6.6902      1.00000
      3      -5.3085      1.00000
      4      -3.4375      1.00000
      5      -0.9742      1.00000
      6       1.6265      1.00000
      7       3.2094      0.74345
      8       4.2369     -0.00000
      9       5.1268     -0.00000
     10       5.6222     -0.00000
     11       7.1728     -0.00000
     12       7.5030     -0.00000
     13       8.0376     -0.00000
     14       8.5128     -0.00000
     15       9.0415      0.00000
     16       9.6403      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6367      1.00000
      2      -6.6902      1.00000
      3      -5.3085      1.00000
      4      -3.4375      1.00000
      5      -0.9742      1.00000
      6       1.6265      1.00000
      7       3.2094      0.74345
      8       4.2369     -0.00000
      9       5.1268     -0.00000
     10       5.6222     -0.00000
     11       7.1728     -0.00000
     12       7.5030     -0.00000
     13       8.0376     -0.00000
     14       8.5128     -0.00000
     15       9.0415      0.00000
     16       9.6403      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6367      1.00000
      2      -6.6902      1.00000
      3      -5.3085      1.00000
      4      -3.4375      1.00000
      5      -0.9742      1.00000
      6       1.6265      1.00000
      7       3.2094      0.74345
      8       4.2369     -0.00000
      9       5.1268     -0.00000
     10       5.6222     -0.00000
     11       7.1728     -0.00000
     12       7.5030     -0.00000
     13       8.0376     -0.00000
     14       8.5128     -0.00000
     15       9.0415      0.00000
     16       9.6402      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6451      1.00000
      2      -4.6937      1.00000
      3      -3.3097      1.00000
      4      -1.4754      1.00000
      5      -0.2225      1.00000
      6       0.4808      1.00000
      7       1.3395      1.00000
      8       2.4275      1.00000
      9       3.7925     -0.00068
     10       4.1093     -0.00000
     11       6.2504     -0.00000
     12       6.7076     -0.00000
     13       7.7299     -0.00000
     14       8.4612     -0.00000
     15       8.9383      0.00000
     16       9.4068      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6451      1.00000
      2      -4.6937      1.00000
      3      -3.3097      1.00000
      4      -1.4754      1.00000
      5      -0.2225      1.00000
      6       0.4808      1.00000
      7       1.3395      1.00000
      8       2.4275      1.00000
      9       3.7925     -0.00068
     10       4.1093     -0.00000
     11       6.2504     -0.00000
     12       6.7076     -0.00000
     13       7.7299     -0.00000
     14       8.4612     -0.00000
     15       8.9386      0.00000
     16       9.6347      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6451      1.00000
      2      -4.6937      1.00000
      3      -3.3097      1.00000
      4      -1.4754      1.00000
      5      -0.2225      1.00000
      6       0.4808      1.00000
      7       1.3395      1.00000
      8       2.4275      1.00000
      9       3.7925     -0.00068
     10       4.1093     -0.00000
     11       6.2504     -0.00000
     12       6.7076     -0.00000
     13       7.7299     -0.00000
     14       8.4612     -0.00000
     15       8.9383      0.00000
     16       9.3963      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6451      1.00000
      2      -4.6937      1.00000
      3      -3.3097      1.00000
      4      -1.4754      1.00000
      5      -0.2225      1.00000
      6       0.4808      1.00000
      7       1.3395      1.00000
      8       2.4275      1.00000
      9       3.7925     -0.00068
     10       4.1093     -0.00000
     11       6.2504     -0.00000
     12       6.7076     -0.00000
     13       7.7299     -0.00000
     14       8.4612     -0.00000
     15       8.9383      0.00000
     16       9.3955      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6451      1.00000
      2      -4.6937      1.00000
      3      -3.3097      1.00000
      4      -1.4755      1.00000
      5      -0.2225      1.00000
      6       0.4808      1.00000
      7       1.3395      1.00000
      8       2.4275      1.00000
      9       3.7925     -0.00068
     10       4.1093     -0.00000
     11       6.2504     -0.00000
     12       6.7076     -0.00000
     13       7.7299     -0.00000
     14       8.4612     -0.00000
     15       8.9383      0.00000
     16       9.4055      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6451      1.00000
      2      -4.6937      1.00000
      3      -3.3097      1.00000
      4      -1.4754      1.00000
      5      -0.2225      1.00000
      6       0.4808      1.00000
      7       1.3395      1.00000
      8       2.4275      1.00000
      9       3.7925     -0.00068
     10       4.1093     -0.00000
     11       6.2504     -0.00000
     12       6.7076     -0.00000
     13       7.7299     -0.00000
     14       8.4612     -0.00000
     15       8.9383      0.00000
     16       9.6112      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1669      1.00000
      2      -3.1372      1.00000
      3      -2.2140      1.00000
      4      -2.2039      1.00000
      5      -1.0667      1.00000
      6      -0.6740      1.00000
      7       0.8393      1.00000
      8       1.5973      1.00000
      9       3.5838     -0.02436
     10       3.7330     -0.00251
     11       5.8344     -0.00000
     12       6.2192     -0.00000
     13       7.4006     -0.00000
     14       8.1853     -0.00000
     15       9.0019      0.00000
     16       9.2912      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1669      1.00000
      2      -3.1372      1.00000
      3      -2.2140      1.00000
      4      -2.2039      1.00000
      5      -1.0667      1.00000
      6      -0.6740      1.00000
      7       0.8393      1.00000
      8       1.5973      1.00000
      9       3.5838     -0.02436
     10       3.7330     -0.00251
     11       5.8344     -0.00000
     12       6.2192     -0.00000
     13       7.4006     -0.00000
     14       8.1853     -0.00000
     15       9.0019      0.00000
     16       9.2911      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1669      1.00000
      2      -3.1372      1.00000
      3      -2.2140      1.00000
      4      -2.2039      1.00000
      5      -1.0667      1.00000
      6      -0.6740      1.00000
      7       0.8393      1.00000
      8       1.5973      1.00000
      9       3.5838     -0.02436
     10       3.7330     -0.00251
     11       5.8344     -0.00000
     12       6.2192     -0.00000
     13       7.4006     -0.00000
     14       8.1853     -0.00000
     15       9.0019      0.00000
     16       9.2909      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8851      1.00000
      2      -6.9396      1.00000
      3      -5.5588      1.00000
      4      -3.6875      1.00000
      5      -1.2176      1.00000
      6       1.4360      1.00000
      7       4.3266     -0.00000
      8       5.4894     -0.00000
      9       5.8797     -0.00000
     10       6.5092     -0.00000
     11       6.8060     -0.00000
     12       7.3102     -0.00000
     13       7.7847     -0.00000
     14       7.8870     -0.00000
     15       8.0334     -0.00000
     16       9.5815      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8851      1.00000
      2      -6.9396      1.00000
      3      -5.5588      1.00000
      4      -3.6875      1.00000
      5      -1.2176      1.00000
      6       1.4360      1.00000
      7       4.3266     -0.00000
      8       5.4894     -0.00000
      9       5.8797     -0.00000
     10       6.5092     -0.00000
     11       6.8060     -0.00000
     12       7.3102     -0.00000
     13       7.7847     -0.00000
     14       7.8870     -0.00000
     15       8.0334     -0.00000
     16       9.5518      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8851      1.00000
      2      -6.9396      1.00000
      3      -5.5588      1.00000
      4      -3.6875      1.00000
      5      -1.2176      1.00000
      6       1.4360      1.00000
      7       4.3266     -0.00000
      8       5.4894     -0.00000
      9       5.8797     -0.00000
     10       6.5092     -0.00000
     11       6.8060     -0.00000
     12       7.3102     -0.00000
     13       7.7847     -0.00000
     14       7.8870     -0.00000
     15       8.0334     -0.00000
     16       9.4305      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1427      1.00000
      2      -5.1933      1.00000
      3      -3.8075      1.00000
      4      -1.9506      1.00000
      5       0.4322      1.00000
      6       1.9485      1.00000
      7       2.7916      1.00186
      8       3.5293     -0.03468
      9       4.4531     -0.00000
     10       4.6368     -0.00000
     11       5.5094     -0.00000
     12       6.0796     -0.00000
     13       6.6421     -0.00000
     14       7.1747     -0.00000
     15       8.4578     -0.00000
     16       8.8266      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1427      1.00000
      2      -5.1933      1.00000
      3      -3.8075      1.00000
      4      -1.9506      1.00000
      5       0.4322      1.00000
      6       1.9486      1.00000
      7       2.7916      1.00186
      8       3.5293     -0.03468
      9       4.4531     -0.00000
     10       4.6368     -0.00000
     11       5.5094     -0.00000
     12       6.0796     -0.00000
     13       6.6421     -0.00000
     14       7.1747     -0.00000
     15       8.4684     -0.00000
     16       8.8632      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1427      1.00000
      2      -5.1933      1.00000
      3      -3.8075      1.00000
      4      -1.9506      1.00000
      5       0.4322      1.00000
      6       1.9485      1.00000
      7       2.7916      1.00186
      8       3.5293     -0.03468
      9       4.4531     -0.00000
     10       4.6368     -0.00000
     11       5.5094     -0.00000
     12       6.0796     -0.00000
     13       6.6421     -0.00000
     14       7.1747     -0.00000
     15       8.4634     -0.00000
     16       8.8443      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1427      1.00000
      2      -5.1933      1.00000
      3      -3.8075      1.00000
      4      -1.9506      1.00000
      5       0.4322      1.00000
      6       1.9485      1.00000
      7       2.7916      1.00186
      8       3.5293     -0.03468
      9       4.4531     -0.00000
     10       4.6368     -0.00000
     11       5.5094     -0.00000
     12       6.0796     -0.00000
     13       6.6421     -0.00000
     14       7.1747     -0.00000
     15       8.4578     -0.00000
     16       8.8253      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1427      1.00000
      2      -5.1933      1.00000
      3      -3.8075      1.00000
      4      -1.9506      1.00000
      5       0.4322      1.00000
      6       1.9485      1.00000
      7       2.7916      1.00186
      8       3.5293     -0.03468
      9       4.4531     -0.00000
     10       4.6368     -0.00000
     11       5.5094     -0.00000
     12       6.0796     -0.00000
     13       6.6421     -0.00000
     14       7.1747     -0.00000
     15       8.4592     -0.00000
     16       8.9258      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1427      1.00000
      2      -5.1933      1.00000
      3      -3.8075      1.00000
      4      -1.9506      1.00000
      5       0.4322      1.00000
      6       1.9486      1.00000
      7       2.7916      1.00186
      8       3.5293     -0.03468
      9       4.4531     -0.00000
     10       4.6368     -0.00000
     11       5.5094     -0.00000
     12       6.0796     -0.00000
     13       6.6421     -0.00000
     14       7.1747     -0.00000
     15       8.4583     -0.00000
     16       8.8271      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8960      1.00000
      2      -2.9485      1.00000
      3      -1.5832      1.00000
      4      -1.1636      1.00000
      5      -0.3230      1.00000
      6       0.2019      1.00000
      7       1.3219      1.00000
      8       2.8099      1.00273
      9       3.1867      0.81953
     10       4.1156     -0.00000
     11       4.8328     -0.00000
     12       5.6170     -0.00000
     13       5.8940     -0.00000
     14       6.7927     -0.00000
     15       7.9200     -0.00000
     16       8.2895     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8960      1.00000
      2      -2.9485      1.00000
      3      -1.5832      1.00000
      4      -1.1636      1.00000
      5      -0.3230      1.00000
      6       0.2019      1.00000
      7       1.3219      1.00000
      8       2.8099      1.00273
      9       3.1867      0.81953
     10       4.1156     -0.00000
     11       4.8328     -0.00000
     12       5.6170     -0.00000
     13       5.8940     -0.00000
     14       6.7927     -0.00000
     15       7.9200     -0.00000
     16       8.3240     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8960      1.00000
      2      -2.9485      1.00000
      3      -1.5832      1.00000
      4      -1.1636      1.00000
      5      -0.3230      1.00000
      6       0.2019      1.00000
      7       1.3219      1.00000
      8       2.8099      1.00273
      9       3.1867      0.81953
     10       4.1156     -0.00000
     11       4.8328     -0.00000
     12       5.6170     -0.00000
     13       5.8940     -0.00000
     14       6.7927     -0.00000
     15       7.9199     -0.00000
     16       8.2952     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8960      1.00000
      2      -2.9485      1.00000
      3      -1.5832      1.00000
      4      -1.1636      1.00000
      5      -0.3230      1.00000
      6       0.2019      1.00000
      7       1.3219      1.00000
      8       2.8099      1.00273
      9       3.1867      0.81953
     10       4.1156     -0.00000
     11       4.8328     -0.00000
     12       5.6170     -0.00000
     13       5.8940     -0.00000
     14       6.7926     -0.00000
     15       7.9200     -0.00000
     16       8.3795     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8960      1.00000
      2      -2.9485      1.00000
      3      -1.5832      1.00000
      4      -1.1636      1.00000
      5      -0.3230      1.00000
      6       0.2019      1.00000
      7       1.3219      1.00000
      8       2.8099      1.00273
      9       3.1867      0.81953
     10       4.1156     -0.00000
     11       4.8328     -0.00000
     12       5.6170     -0.00000
     13       5.8940     -0.00000
     14       6.7926     -0.00000
     15       7.9200     -0.00000
     16       8.3303     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8960      1.00000
      2      -2.9485      1.00000
      3      -1.5832      1.00000
      4      -1.1636      1.00000
      5      -0.3230      1.00000
      6       0.2019      1.00000
      7       1.3219      1.00000
      8       2.8099      1.00273
      9       3.1867      0.81953
     10       4.1156     -0.00000
     11       4.8328     -0.00000
     12       5.6170     -0.00000
     13       5.8940     -0.00000
     14       6.7927     -0.00000
     15       7.9211     -0.00000
     16       8.3322     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1440      1.00000
      2      -3.1965      1.00000
      3      -1.8193      1.00000
      4      -0.0437      1.00000
      5       1.2474      1.00000
      6       1.2596      1.00000
      7       1.7659      1.00000
      8       2.1915      1.00000
      9       2.9273      1.01809
     10       3.4532     -0.01369
     11       4.2109     -0.00000
     12       5.3049     -0.00000
     13       5.3697     -0.00000
     14       6.0328     -0.00000
     15       7.8588     -0.00000
     16       7.9152     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1440      1.00000
      2      -3.1965      1.00000
      3      -1.8193      1.00000
      4      -0.0437      1.00000
      5       1.2474      1.00000
      6       1.2596      1.00000
      7       1.7659      1.00000
      8       2.1915      1.00000
      9       2.9273      1.01809
     10       3.4532     -0.01369
     11       4.2109     -0.00000
     12       5.3049     -0.00000
     13       5.3697     -0.00000
     14       6.0328     -0.00000
     15       7.8537     -0.00000
     16       7.9129     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1440      1.00000
      2      -3.1965      1.00000
      3      -1.8193      1.00000
      4      -0.0437      1.00000
      5       1.2474      1.00000
      6       1.2596      1.00000
      7       1.7659      1.00000
      8       2.1915      1.00000
      9       2.9273      1.01809
     10       3.4532     -0.01369
     11       4.2109     -0.00000
     12       5.3049     -0.00000
     13       5.3697     -0.00000
     14       6.0328     -0.00000
     15       7.8576     -0.00000
     16       7.9126     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6668      1.00000
      2      -1.6343      1.00000
      3      -0.7432      1.00000
      4      -0.7124      1.00000
      5       0.3837      1.00000
      6       0.7517      1.00000
      7       1.0488      1.00000
      8       1.7917      1.00000
      9       2.3358      1.00000
     10       2.6022      1.00001
     11       3.9201     -0.00002
     12       5.2027     -0.00000
     13       5.4259     -0.00000
     14       5.6140     -0.00000
     15       7.3053     -0.00000
     16       7.6454     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6668      1.00000
      2      -1.6343      1.00000
      3      -0.7432      1.00000
      4      -0.7124      1.00000
      5       0.3837      1.00000
      6       0.7517      1.00000
      7       1.0488      1.00000
      8       1.7917      1.00000
      9       2.3358      1.00000
     10       2.6022      1.00001
     11       3.9201     -0.00002
     12       5.2027     -0.00000
     13       5.4259     -0.00000
     14       5.6140     -0.00000
     15       7.3053     -0.00000
     16       7.6308     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6668      1.00000
      2      -1.6343      1.00000
      3      -0.7432      1.00000
      4      -0.7124      1.00000
      5       0.3837      1.00000
      6       0.7517      1.00000
      7       1.0488      1.00000
      8       1.7917      1.00000
      9       2.3358      1.00000
     10       2.6022      1.00001
     11       3.9201     -0.00002
     12       5.2027     -0.00000
     13       5.4259     -0.00000
     14       5.6140     -0.00000
     15       7.3053     -0.00000
     16       7.6354     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.063  13.764  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.764  23.489  -0.000  -0.004   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.004  -0.000   1.881   0.000  -0.000   5.469   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469   0.000  -0.000  15.767   0.000
  0.000   0.000   0.000   0.000   5.466   0.000   0.000  15.758
 pseudopotential strength for first ion, spin component:           2
  8.063  13.764   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.764  23.489   0.000  -0.004  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.004  -0.000   1.881   0.000  -0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469   0.000  -0.000  15.767   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
116.326 -62.130   0.000  -0.067   0.000  -0.000  -0.025  -0.000
-62.130  33.184  -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
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0012: real time      0.0012
    FORHF :  cpu time    197.9376: real time    198.6289
    FORNL :  cpu time      0.2608: real time      0.2625
    FORCOR:  cpu time      1.2572: real time      1.2601
    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
 -----------------------------------------------------------------------------------------------
   -.984E-06 0.196E-05 0.183E+03   0.505E-13 0.258E-13 -.182E+03   0.131E-05 -.261E-05 -.124E+01
   -.538E-05 -.930E-06 0.913E+02   -.420E-14 0.417E-14 -.915E+02   0.550E-05 0.947E-06 0.355E+00
   0.430E-05 0.451E-06 0.178E+00   -.145E-12 -.884E-13 -.780E-01   -.220E-05 -.273E-06 -.194E+00
   0.365E-05 -.198E-05 -.931E+02   0.142E-12 0.855E-13 0.931E+02   -.446E-05 0.206E-05 0.106E+00
   0.492E-05 -.394E-06 -.181E+03   -.382E-13 -.236E-13 0.180E+03   -.351E-05 0.956E-06 0.938E+00
 -----------------------------------------------------------------------------------------------
   0.579E-05 -.154E-05 0.443E-01   0.439E-14 0.346E-14 -.568E-13   -.336E-05 0.108E-05 -.355E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000000     -0.089742
      0.00000      0.00000      2.33311        -0.000001     -0.000000      0.191239
      1.42873      0.82488      4.66621         0.000001     -0.000000     -0.090292
      2.85746      1.64976      6.96423        -0.000001      0.000000      0.024268
      0.00000      0.00000      9.35404         0.000000      0.000000     -0.035473
 -----------------------------------------------------------------------------------
    total drift:                                0.000002     -0.000000      0.007919


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88654342 eV

  energy  without entropy=      -13.88600922  energy(sigma->0) =      -13.88636535
 
 d Force =-0.1161350E-03[-0.164E-03,-0.680E-04]  d Energy =-0.1083665E-03-0.777E-05
 d Force = 0.6649095E+00[ 0.664E+00, 0.665E+00]  d Ewald  = 0.6649096E+00-0.471E-07


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


    POTLOK:  cpu time      1.2569: real time      1.2598


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.891E-04   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   2.9659
 eigenvalue spectrum of G is  2.9659


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


    WAVPRE:  cpu time      0.0040: real time      0.0669
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0508: real time      0.0509
    POTLOK:  cpu time      1.2553: real time      1.2582
    EDDIAG:  cpu time    259.0312: real time    259.9704
    CHARGE:  cpu time      0.1407: real time      0.1413
 writing wavefunctions
     LOOP+:  cpu time   3056.6496: real time   3068.3676


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


    POTLOK:  cpu time      0.4571: real time      0.4584
    SETDIJ:  cpu time      0.7973: real time      0.7989
    TRIAL :  cpu time    259.0719: real time    260.0178
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1422: real time      0.1429
    --------------------------------------------
      LOOP:  cpu time    260.4762: real time    261.4945

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1032796E-02  (-0.1241386E-02)
 number of electron      15.0000000 magnetization       0.0000000
 augmentation part       -0.0011584 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.06058086
  -Hartree energ DENC   =      -705.09111803
  -exchange      EXHF   =        33.32055048
  -V(xc)+E(xc)   XCENC  =       -83.53680437
  PAW double counting   =    101704.55707544  -101603.60375601
  entropy T*S    EENTRO =        -0.00051589
  eigenvalues    EBANDS =       -35.17280688
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88550126 eV

  energy without entropy =      -13.88498537  energy(sigma->0) =      -13.88532930
  exchange ACFDT corr.  =        -0.00317821  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4565: real time      0.4578
    SETDIJ:  cpu time      0.7970: real time      0.7986
    TRIAL :  cpu time    258.6090: real time    259.5604
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1421: real time      0.1428
    --------------------------------------------
      LOOP:  cpu time    260.0073: real time    260.9623

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4503552E-03  (-0.8488963E-03)
 number of electron      15.0000000 magnetization       0.0000000
 augmentation part       -0.0011526 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.06058086
  -Hartree energ DENC   =      -705.59541768
  -exchange      EXHF   =        33.32304697
  -V(xc)+E(xc)   XCENC  =       -83.53590177
  PAW double counting   =    101710.44605605  -101609.49278892
  entropy T*S    EENTRO =        -0.00047560
  eigenvalues    EBANDS =       -34.67239549
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88595161 eV

  energy without entropy =      -13.88547602  energy(sigma->0) =      -13.88579308
  exchange ACFDT corr.  =        -0.00318193  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4572: real time      0.4584
    SETDIJ:  cpu time      0.7961: real time      0.7977
    TRIAL :  cpu time    258.9035: real time    259.8702
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1414: real time      0.1421
    --------------------------------------------
      LOOP:  cpu time    260.3009: real time    261.2710

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4249650E-03  (-0.2158621E-03)
 number of electron      15.0000000 magnetization       0.0000000
 augmentation part       -0.0011447 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.06058086
  -Hartree energ DENC   =      -705.85049239
  -exchange      EXHF   =        33.32488016
  -V(xc)+E(xc)   XCENC  =       -83.53523081
  PAW double counting   =    101717.17908159  -101616.22585540
  entropy T*S    EENTRO =        -0.00051874
  eigenvalues    EBANDS =       -34.42024924
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88637658 eV

  energy without entropy =      -13.88585783  energy(sigma->0) =      -13.88620366
  exchange ACFDT corr.  =        -0.00311537  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4568: real time      0.4582
    SETDIJ:  cpu time      0.7956: real time      0.7973
    TRIAL :  cpu time    258.6813: real time    259.6536
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1418: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time    260.0783: real time    261.0543

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1445892E-03  (-0.1537432E-03)
 number of electron      15.0000000 magnetization      -0.0000000
 augmentation part       -0.0011372 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.06058086
  -Hartree energ DENC   =      -705.74784963
  -exchange      EXHF   =        33.32516794
  -V(xc)+E(xc)   XCENC  =       -83.53510428
  PAW double counting   =    101720.55872616  -101619.60546098
  entropy T*S    EENTRO =        -0.00055787
  eigenvalues    EBANDS =       -34.52344674
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88652117 eV

  energy without entropy =      -13.88596330  energy(sigma->0) =      -13.88633521
  exchange ACFDT corr.  =        -0.00312969  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4575: real time      0.4588
    SETDIJ:  cpu time      0.7935: real time      0.7950
    TRIAL :  cpu time    258.7847: real time    259.7663
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1420: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time    260.1803: real time    261.1654

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4389843E-04  (-0.1253321E-03)
 number of electron      15.0000000 magnetization      -0.0000000
 augmentation part       -0.0011316 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.06058086
  -Hartree energ DENC   =      -705.63093128
  -exchange      EXHF   =        33.32492110
  -V(xc)+E(xc)   XCENC  =       -83.53517322
  PAW double counting   =    101721.91934522  -101620.96603734
  entropy T*S    EENTRO =        -0.00054996
  eigenvalues    EBANDS =       -34.64009680
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88656507 eV

  energy without entropy =      -13.88601511  energy(sigma->0) =      -13.88638175
  exchange ACFDT corr.  =        -0.00314620  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4587
    SETDIJ:  cpu time      0.7952: real time      0.7968
    TRIAL :  cpu time    258.4291: real time    259.4036
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1411: real time      0.1417
    --------------------------------------------
      LOOP:  cpu time    259.8256: real time    260.8035

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6883589E-04  (-0.3670741E-04)
 number of electron      15.0000000 magnetization      -0.0000001
 augmentation part       -0.0011278 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.06058086
  -Hartree energ DENC   =      -705.65977122
  -exchange      EXHF   =        33.32482393
  -V(xc)+E(xc)   XCENC  =       -83.53520699
  PAW double counting   =    101722.88803424  -101621.93469542
  entropy T*S    EENTRO =        -0.00053634
  eigenvalues    EBANDS =       -34.61123359
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88663390 eV

  energy without entropy =      -13.88609756  energy(sigma->0) =      -13.88645512
  exchange ACFDT corr.  =        -0.00314547  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4571: real time      0.4583
    SETDIJ:  cpu time      0.7953: real time      0.7969
    TRIAL :  cpu time    258.2436: real time    259.2118
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1415: real time      0.1423
    --------------------------------------------
      LOOP:  cpu time    259.6402: real time    260.6120

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2431820E-04  (-0.2513494E-04)
 number of electron      15.0000000 magnetization      -0.0000001
 augmentation part       -0.0011255 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.06058086
  -Hartree energ DENC   =      -705.70748106
  -exchange      EXHF   =        33.32470066
  -V(xc)+E(xc)   XCENC  =       -83.53525289
  PAW double counting   =    101722.58421305  -101621.63082572
  entropy T*S    EENTRO =        -0.00054094
  eigenvalues    EBANDS =       -34.56344101
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88665822 eV

  energy without entropy =      -13.88611728  energy(sigma->0) =      -13.88647791
  exchange ACFDT corr.  =        -0.00314295  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4567: real time      0.4580
    SETDIJ:  cpu time      0.7965: real time      0.7981
    TRIAL :  cpu time    258.9032: real time    259.8681
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1421: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time    260.3014: real time    261.2698

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1037116E-04  (-0.2055731E-04)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0011246 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.06058086
  -Hartree energ DENC   =      -705.68363951
  -exchange      EXHF   =        33.32445519
  -V(xc)+E(xc)   XCENC  =       -83.53534164
  PAW double counting   =    101721.17921769  -101620.22579345
  entropy T*S    EENTRO =        -0.00055031
  eigenvalues    EBANDS =       -34.58699104
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88666859 eV

  energy without entropy =      -13.88611828  energy(sigma->0) =      -13.88648516
  exchange ACFDT corr.  =        -0.00314679  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4574: real time      0.4587
    SETDIJ:  cpu time      0.7969: real time      0.7985
    TRIAL :  cpu time    258.4247: real time    259.3950
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1421: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time    259.8237: real time    260.7976

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1141164E-04  (-0.6353006E-05)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0011245 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.06058086
  -Hartree energ DENC   =      -705.63863796
  -exchange      EXHF   =        33.32427634
  -V(xc)+E(xc)   XCENC  =       -83.53541067
  PAW double counting   =    101719.48083292  -101618.52740428
  entropy T*S    EENTRO =        -0.00055274
  eigenvalues    EBANDS =       -34.63175116
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88668000 eV

  energy without entropy =      -13.88612726  energy(sigma->0) =      -13.88649576
  exchange ACFDT corr.  =        -0.00315120  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4567: real time      0.4580
    SETDIJ:  cpu time      0.7949: real time      0.7965
    TRIAL :  cpu time    258.6473: real time    259.6016
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    258.7095: real time    259.6683
    CHARGE:  cpu time      0.1418: real time      0.1425
    --------------------------------------------
      LOOP:  cpu time    518.7530: real time    520.6696

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5252840E-05  (-0.6030044E-05)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0011244 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.06058086
  -Hartree energ DENC   =      -705.63091035
  -exchange      EXHF   =        33.32440683
  -V(xc)+E(xc)   XCENC  =       -83.53541409
  PAW double counting   =    101718.06672373  -101617.11328911
  entropy T*S    EENTRO =        -0.00054869
  eigenvalues    EBANDS =       -34.63949219
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88668526 eV

  energy without entropy =      -13.88613657  energy(sigma->0) =      -13.88650236
  exchange ACFDT corr.  =        -0.00315238  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.8865


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7880       2 -69.7030       3 -69.7674       4 -69.7115       5 -69.8299
 
 
 
 E-fermi :   3.2684     XC(G=0):  -5.1128     alpha+bet : -8.9779

 Fermi energy:         3.2683580865

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8682      1.00000
      2      -9.9350      1.00000
      3      -8.5666      1.00000
      4      -6.6969      1.00000
      5      -4.2551      1.00000
      6      -1.5058      1.00000
      7       1.7472      1.00000
      8       4.6688     -0.00000
      9       5.3589     -0.00000
     10       7.9101     -0.00000
     11       8.0032     -0.00000
     12      11.8877      0.00000
     13      12.2029      0.00000
     14      16.0732      0.00000
     15      16.1027      0.00000
     16      16.1135      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6205      1.00000
      2      -9.6867      1.00000
      3      -8.3169      1.00000
      4      -6.4455      1.00000
      5      -3.9984      1.00000
      6      -1.2549      1.00000
      7       2.0016      1.00000
      8       4.8867     -0.00000
      9       5.5666     -0.00000
     10       8.1097     -0.00000
     11       8.1989     -0.00000
     12      12.0262      0.00000
     13      12.3041      0.00000
     14      12.8391      0.00000
     15      13.6078      0.00000
     16      14.1939      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6205      1.00000
      2      -9.6867      1.00000
      3      -8.3169      1.00000
      4      -6.4455      1.00000
      5      -3.9984      1.00000
      6      -1.2549      1.00000
      7       2.0016      1.00000
      8       4.8867     -0.00000
      9       5.5666     -0.00000
     10       8.1097     -0.00000
     11       8.1989     -0.00000
     12      12.0262      0.00000
     13      12.3041      0.00000
     14      12.8391      0.00000
     15      13.6078      0.00000
     16      14.2029      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6205      1.00000
      2      -9.6867      1.00000
      3      -8.3169      1.00000
      4      -6.4455      1.00000
      5      -3.9984      1.00000
      6      -1.2549      1.00000
      7       2.0016      1.00000
      8       4.8867     -0.00000
      9       5.5666     -0.00000
     10       8.1097     -0.00000
     11       8.1989     -0.00000
     12      12.0262      0.00000
     13      12.3041      0.00000
     14      12.8391      0.00000
     15      13.6078      0.00000
     16      14.3696      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8772      1.00000
      2      -8.9416      1.00000
      3      -7.5679      1.00000
      4      -5.6917      1.00000
      5      -3.2311      1.00000
      6      -0.5057      1.00000
      7       2.7378      1.00058
      8       5.5116     -0.00000
      9       6.1805     -0.00000
     10       8.3957     -0.00000
     11       8.7454      0.00000
     12       9.2841      0.00000
     13       9.7382      0.00000
     14      10.8133      0.00000
     15      12.2870      0.00000
     16      12.6300      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8772      1.00000
      2      -8.9416      1.00000
      3      -7.5679      1.00000
      4      -5.6917      1.00000
      5      -3.2311      1.00000
      6      -0.5057      1.00000
      7       2.7378      1.00058
      8       5.5116     -0.00000
      9       6.1805     -0.00000
     10       8.3957     -0.00000
     11       8.7454      0.00000
     12       9.2841      0.00000
     13       9.7382      0.00000
     14      10.8133      0.00000
     15      12.3348      0.00000
     16      12.6339      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8772      1.00000
      2      -8.9416      1.00000
      3      -7.5679      1.00000
      4      -5.6917      1.00000
      5      -3.2311      1.00000
      6      -0.5057      1.00000
      7       2.7378      1.00058
      8       5.5116     -0.00000
      9       6.1805     -0.00000
     10       8.3957     -0.00000
     11       8.7454      0.00000
     12       9.2841      0.00000
     13       9.7382      0.00000
     14      10.8133      0.00000
     15      12.2867      0.00000
     16      12.6297      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6373      1.00000
      2      -7.6983      1.00000
      3      -6.3183      1.00000
      4      -4.4369      1.00000
      5      -1.9650      1.00000
      6       0.7172      1.00000
      7       3.7491     -0.00172
      8       5.0338     -0.00000
      9       5.9709     -0.00000
     10       6.7155     -0.00000
     11       7.1845     -0.00000
     12       7.3344     -0.00000
     13       8.8175      0.00000
     14       9.7194      0.00000
     15       9.9636      0.00000
     16      10.9319      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6373      1.00000
      2      -7.6983      1.00000
      3      -6.3183      1.00000
      4      -4.4369      1.00000
      5      -1.9650      1.00000
      6       0.7172      1.00000
      7       3.7491     -0.00172
      8       5.0338     -0.00000
      9       5.9709     -0.00000
     10       6.7155     -0.00000
     11       7.1845     -0.00000
     12       7.3344     -0.00000
     13       8.8175      0.00000
     14       9.7194      0.00000
     15       9.9636      0.00000
     16      10.8685      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6373      1.00000
      2      -7.6983      1.00000
      3      -6.3183      1.00000
      4      -4.4369      1.00000
      5      -1.9650      1.00000
      6       0.7172      1.00000
      7       3.7491     -0.00172
      8       5.0338     -0.00000
      9       5.9709     -0.00000
     10       6.7155     -0.00000
     11       7.1845     -0.00000
     12       7.3344     -0.00000
     13       8.8175      0.00000
     14       9.7194      0.00000
     15       9.9636      0.00000
     16      10.8685      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8982      1.00000
      2      -5.9538      1.00000
      3      -4.5670      1.00000
      4      -2.6910      1.00000
      5      -0.2821      1.00000
      6       1.2149      1.00000
      7       2.1056      1.00000
      8       2.8679      1.00806
      9       3.7814     -0.00083
     10       5.4789     -0.00000
     11       5.7070     -0.00000
     12       7.7212     -0.00000
     13       8.1973     -0.00000
     14       8.6847     -0.00000
     15       9.9673      0.00000
     16      10.9355      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8982      1.00000
      2      -5.9538      1.00000
      3      -4.5670      1.00000
      4      -2.6910      1.00000
      5      -0.2821      1.00000
      6       1.2149      1.00000
      7       2.1056      1.00000
      8       2.8679      1.00806
      9       3.7814     -0.00083
     10       5.4789     -0.00000
     11       5.7070     -0.00000
     12       7.7212     -0.00000
     13       8.1973     -0.00000
     14       8.6847     -0.00000
     15       9.9672      0.00000
     16      10.9295      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8982      1.00000
      2      -5.9538      1.00000
      3      -4.5670      1.00000
      4      -2.6910      1.00000
      5      -0.2821      1.00000
      6       1.2149      1.00000
      7       2.1056      1.00000
      8       2.8679      1.00806
      9       3.7814     -0.00083
     10       5.4789     -0.00000
     11       5.7070     -0.00000
     12       7.7212     -0.00000
     13       8.1973     -0.00000
     14       8.6847     -0.00000
     15       9.9672      0.00000
     16      10.8918      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6557      1.00000
      2      -3.7082      1.00000
      3      -2.3350      1.00000
      4      -1.9225      1.00000
      5      -1.0659      1.00000
      6      -0.5184      1.00000
      7       0.5888      1.00000
      8       2.1858      1.00000
      9       2.5952      1.00001
     10       4.6593     -0.00000
     11       4.8753     -0.00000
     12       7.1631     -0.00000
     13       7.6309     -0.00000
     14       9.7791      0.00000
     15       9.9895      0.00000
     16      10.5010      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6557      1.00000
      2      -3.7082      1.00000
      3      -2.3350      1.00000
      4      -1.9225      1.00000
      5      -1.0659      1.00000
      6      -0.5184      1.00000
      7       0.5888      1.00000
      8       2.1859      1.00000
      9       2.5952      1.00001
     10       4.6593     -0.00000
     11       4.8753     -0.00000
     12       7.1631     -0.00000
     13       7.6309     -0.00000
     14       9.7790      0.00000
     15       9.9898      0.00000
     16      10.5095      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6557      1.00000
      2      -3.7082      1.00000
      3      -2.3350      1.00000
      4      -1.9225      1.00000
      5      -1.0659      1.00000
      6      -0.5184      1.00000
      7       0.5888      1.00000
      8       2.1859      1.00000
      9       2.5952      1.00001
     10       4.6593     -0.00000
     11       4.8753     -0.00000
     12       7.1631     -0.00000
     13       7.6309     -0.00000
     14       9.7790      0.00000
     15       9.9891      0.00000
     16      10.5089      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1250      1.00000
      2      -9.1900      1.00000
      3      -7.8176      1.00000
      4      -5.9429      1.00000
      5      -3.4864      1.00000
      6      -0.7546      1.00000
      7       2.4978      1.00000
      8       5.3120     -0.00000
      9       5.9786     -0.00000
     10       8.4896     -0.00000
     11       8.5532     -0.00000
     12      11.0006      0.00000
     13      11.0363      0.00000
     14      11.5407      0.00000
     15      11.6916      0.00000
     16      12.5941      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1250      1.00000
      2      -9.1900      1.00000
      3      -7.8176      1.00000
      4      -5.9429      1.00000
      5      -3.4864      1.00000
      6      -0.7546      1.00000
      7       2.4978      1.00000
      8       5.3120     -0.00000
      9       5.9786     -0.00000
     10       8.4896     -0.00000
     11       8.5532     -0.00000
     12      11.0006      0.00000
     13      11.0363      0.00000
     14      11.5408      0.00000
     15      11.6918      0.00000
     16      12.5576      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1250      1.00000
      2      -9.1900      1.00000
      3      -7.8176      1.00000
      4      -5.9429      1.00000
      5      -3.4864      1.00000
      6      -0.7546      1.00000
      7       2.4978      1.00000
      8       5.3120     -0.00000
      9       5.9786     -0.00000
     10       8.4896     -0.00000
     11       8.5532     -0.00000
     12      11.0006      0.00000
     13      11.0363      0.00000
     14      11.5408      0.00000
     15      11.6924      0.00000
     16      12.5778      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1334      1.00000
      2      -8.1959      1.00000
      3      -6.8183      1.00000
      4      -4.9386      1.00000
      5      -2.4691      1.00000
      6       0.2355      1.00000
      7       3.4256      0.01264
      8       6.0035     -0.00000
      9       6.7279     -0.00000
     10       7.3046     -0.00000
     11       7.9207     -0.00000
     12       8.9719      0.00000
     13       9.1706      0.00000
     14       9.5896      0.00000
     15       9.8171      0.00000
     16      10.2639      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1334      1.00000
      2      -8.1959      1.00000
      3      -6.8183      1.00000
      4      -4.9386      1.00000
      5      -2.4691      1.00000
      6       0.2355      1.00000
      7       3.4256      0.01264
      8       6.0035     -0.00000
      9       6.7279     -0.00000
     10       7.3046     -0.00000
     11       7.9207     -0.00000
     12       8.9719      0.00000
     13       9.1706      0.00000
     14       9.5896      0.00000
     15       9.8171      0.00000
     16      10.2640      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1334      1.00000
      2      -8.1959      1.00000
      3      -6.8183      1.00000
      4      -4.9386      1.00000
      5      -2.4691      1.00000
      6       0.2355      1.00000
      7       3.4256      0.01264
      8       6.0035     -0.00000
      9       6.7279     -0.00000
     10       7.3046     -0.00000
     11       7.9207     -0.00000
     12       8.9719      0.00000
     13       9.1706      0.00000
     14       9.5896      0.00000
     15       9.8171      0.00000
     16      10.2642      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1334      1.00000
      2      -8.1959      1.00000
      3      -6.8183      1.00000
      4      -4.9386      1.00000
      5      -2.4691      1.00000
      6       0.2355      1.00000
      7       3.4256      0.01264
      8       6.0035     -0.00000
      9       6.7279     -0.00000
     10       7.3046     -0.00000
     11       7.9207     -0.00000
     12       8.9719      0.00000
     13       9.1706      0.00000
     14       9.5896      0.00000
     15       9.8171      0.00000
     16      10.2639      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1334      1.00000
      2      -8.1959      1.00000
      3      -6.8183      1.00000
      4      -4.9386      1.00000
      5      -2.4691      1.00000
      6       0.2355      1.00000
      7       3.4256      0.01264
      8       6.0035     -0.00000
      9       6.7279     -0.00000
     10       7.3046     -0.00000
     11       7.9207     -0.00000
     12       8.9719      0.00000
     13       9.1706      0.00000
     14       9.5896      0.00000
     15       9.8171      0.00000
     16      10.2644      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1334      1.00000
      2      -8.1959      1.00000
      3      -6.8183      1.00000
      4      -4.9386      1.00000
      5      -2.4691      1.00000
      6       0.2355      1.00000
      7       3.4256      0.01264
      8       6.0035     -0.00000
      9       6.7279     -0.00000
     10       7.3046     -0.00000
     11       7.9207     -0.00000
     12       8.9719      0.00000
     13       9.1706      0.00000
     14       9.5896      0.00000
     15       9.8171      0.00000
     16      10.2639      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6439      1.00000
      2      -6.7021      1.00000
      3      -5.3176      1.00000
      4      -3.4365      1.00000
      5      -0.9734      1.00000
      6       1.6251      1.00000
      7       3.2028      0.75239
      8       4.2270     -0.00000
      9       5.1258     -0.00000
     10       5.6139     -0.00000
     11       7.1748     -0.00000
     12       7.5053     -0.00000
     13       8.0430     -0.00000
     14       8.5096     -0.00000
     15       9.0342      0.00000
     16       9.6370      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6439      1.00000
      2      -6.7021      1.00000
      3      -5.3176      1.00000
      4      -3.4365      1.00000
      5      -0.9734      1.00000
      6       1.6251      1.00000
      7       3.2028      0.75238
      8       4.2270     -0.00000
      9       5.1258     -0.00000
     10       5.6139     -0.00000
     11       7.1748     -0.00000
     12       7.5053     -0.00000
     13       8.0430     -0.00000
     14       8.5096     -0.00000
     15       9.0342      0.00000
     16       9.6370      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6439      1.00000
      2      -6.7021      1.00000
      3      -5.3176      1.00000
      4      -3.4365      1.00000
      5      -0.9734      1.00000
      6       1.6251      1.00000
      7       3.2028      0.75238
      8       4.2270     -0.00000
      9       5.1258     -0.00000
     10       5.6139     -0.00000
     11       7.1748     -0.00000
     12       7.5053     -0.00000
     13       8.0430     -0.00000
     14       8.5096     -0.00000
     15       9.0342      0.00000
     16       9.6370      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6439      1.00000
      2      -6.7021      1.00000
      3      -5.3176      1.00000
      4      -3.4365      1.00000
      5      -0.9734      1.00000
      6       1.6251      1.00000
      7       3.2028      0.75239
      8       4.2270     -0.00000
      9       5.1258     -0.00000
     10       5.6139     -0.00000
     11       7.1748     -0.00000
     12       7.5053     -0.00000
     13       8.0430     -0.00000
     14       8.5096     -0.00000
     15       9.0342      0.00000
     16       9.6370      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6439      1.00000
      2      -6.7021      1.00000
      3      -5.3176      1.00000
      4      -3.4365      1.00000
      5      -0.9734      1.00000
      6       1.6251      1.00000
      7       3.2028      0.75238
      8       4.2270     -0.00000
      9       5.1258     -0.00000
     10       5.6139     -0.00000
     11       7.1748     -0.00000
     12       7.5053     -0.00000
     13       8.0430     -0.00000
     14       8.5096     -0.00000
     15       9.0342      0.00000
     16       9.6371      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6439      1.00000
      2      -6.7021      1.00000
      3      -5.3176      1.00000
      4      -3.4365      1.00000
      5      -0.9734      1.00000
      6       1.6251      1.00000
      7       3.2028      0.75238
      8       4.2270     -0.00000
      9       5.1258     -0.00000
     10       5.6139     -0.00000
     11       7.1748     -0.00000
     12       7.5053     -0.00000
     13       8.0430     -0.00000
     14       8.5096     -0.00000
     15       9.0342      0.00000
     16       9.6371      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6523      1.00000
      2      -4.7057      1.00000
      3      -3.3191      1.00000
      4      -1.4749      1.00000
      5      -0.2295      1.00000
      6       0.4723      1.00000
      7       1.3350      1.00000
      8       2.4201      1.00000
      9       3.7916     -0.00067
     10       4.1100     -0.00000
     11       6.2509     -0.00000
     12       6.7078     -0.00000
     13       7.7245     -0.00000
     14       8.4579     -0.00000
     15       8.9323      0.00000
     16       9.6077      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6523      1.00000
      2      -4.7057      1.00000
      3      -3.3191      1.00000
      4      -1.4749      1.00000
      5      -0.2295      1.00000
      6       0.4723      1.00000
      7       1.3350      1.00000
      8       2.4201      1.00000
      9       3.7916     -0.00067
     10       4.1100     -0.00000
     11       6.2509     -0.00000
     12       6.7078     -0.00000
     13       7.7245     -0.00000
     14       8.4577     -0.00000
     15       8.9407      0.00000
     16       9.6871      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6523      1.00000
      2      -4.7057      1.00000
      3      -3.3191      1.00000
      4      -1.4749      1.00000
      5      -0.2295      1.00000
      6       0.4723      1.00000
      7       1.3350      1.00000
      8       2.4201      1.00000
      9       3.7916     -0.00067
     10       4.1100     -0.00000
     11       6.2509     -0.00000
     12       6.7078     -0.00000
     13       7.7245     -0.00000
     14       8.4577     -0.00000
     15       8.9322      0.00000
     16       9.4005      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6523      1.00000
      2      -4.7057      1.00000
      3      -3.3191      1.00000
      4      -1.4749      1.00000
      5      -0.2295      1.00000
      6       0.4723      1.00000
      7       1.3350      1.00000
      8       2.4201      1.00000
      9       3.7916     -0.00067
     10       4.1100     -0.00000
     11       6.2509     -0.00000
     12       6.7078     -0.00000
     13       7.7245     -0.00000
     14       8.4577     -0.00000
     15       8.9322      0.00000
     16       9.4284      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6523      1.00000
      2      -4.7057      1.00000
      3      -3.3191      1.00000
      4      -1.4749      1.00000
      5      -0.2295      1.00000
      6       0.4723      1.00000
      7       1.3350      1.00000
      8       2.4201      1.00000
      9       3.7916     -0.00067
     10       4.1100     -0.00000
     11       6.2509     -0.00000
     12       6.7078     -0.00000
     13       7.7245     -0.00000
     14       8.4577     -0.00000
     15       8.9322      0.00000
     16       9.4022      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6523      1.00000
      2      -4.7057      1.00000
      3      -3.3191      1.00000
      4      -1.4749      1.00000
      5      -0.2295      1.00000
      6       0.4723      1.00000
      7       1.3350      1.00000
      8       2.4201      1.00000
      9       3.7916     -0.00067
     10       4.1100     -0.00000
     11       6.2509     -0.00000
     12       6.7078     -0.00000
     13       7.7245     -0.00000
     14       8.4577     -0.00000
     15       8.9322      0.00000
     16       9.3996      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1740      1.00000
      2      -3.1449      1.00000
      3      -2.2270      1.00000
      4      -2.2151      1.00000
      5      -1.0779      1.00000
      6      -0.6819      1.00000
      7       0.8399      1.00000
      8       1.5987      1.00000
      9       3.5853     -0.02363
     10       3.7329     -0.00240
     11       5.8335     -0.00000
     12       6.2180     -0.00000
     13       7.3948     -0.00000
     14       8.1795     -0.00000
     15       9.0000      0.00000
     16       9.2928      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1740      1.00000
      2      -3.1449      1.00000
      3      -2.2270      1.00000
      4      -2.2151      1.00000
      5      -1.0779      1.00000
      6      -0.6820      1.00000
      7       0.8399      1.00000
      8       1.5987      1.00000
      9       3.5853     -0.02363
     10       3.7329     -0.00240
     11       5.8335     -0.00000
     12       6.2180     -0.00000
     13       7.3948     -0.00000
     14       8.1795     -0.00000
     15       9.0000      0.00000
     16       9.2895      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1740      1.00000
      2      -3.1449      1.00000
      3      -2.2270      1.00000
      4      -2.2151      1.00000
      5      -1.0779      1.00000
      6      -0.6820      1.00000
      7       0.8399      1.00000
      8       1.5987      1.00000
      9       3.5853     -0.02363
     10       3.7329     -0.00240
     11       5.8335     -0.00000
     12       6.2180     -0.00000
     13       7.3948     -0.00000
     14       8.1795     -0.00000
     15       9.0000      0.00000
     16       9.2904      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8922      1.00000
      2      -6.9514      1.00000
      3      -5.5679      1.00000
      4      -3.6864      1.00000
      5      -1.2167      1.00000
      6       1.4350      1.00000
      7       4.3263     -0.00000
      8       5.4833     -0.00000
      9       5.8731     -0.00000
     10       6.4984     -0.00000
     11       6.7961     -0.00000
     12       7.3085     -0.00000
     13       7.7817     -0.00000
     14       7.8922     -0.00000
     15       8.0270     -0.00000
     16       9.4261      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8922      1.00000
      2      -6.9514      1.00000
      3      -5.5679      1.00000
      4      -3.6864      1.00000
      5      -1.2167      1.00000
      6       1.4350      1.00000
      7       4.3263     -0.00000
      8       5.4833     -0.00000
      9       5.8731     -0.00000
     10       6.4984     -0.00000
     11       6.7961     -0.00000
     12       7.3085     -0.00000
     13       7.7817     -0.00000
     14       7.8922     -0.00000
     15       8.0270     -0.00000
     16       9.4501      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8922      1.00000
      2      -6.9514      1.00000
      3      -5.5679      1.00000
      4      -3.6864      1.00000
      5      -1.2167      1.00000
      6       1.4350      1.00000
      7       4.3263     -0.00000
      8       5.4833     -0.00000
      9       5.8731     -0.00000
     10       6.4984     -0.00000
     11       6.7961     -0.00000
     12       7.3085     -0.00000
     13       7.7817     -0.00000
     14       7.8922     -0.00000
     15       8.0270     -0.00000
     16       9.4279      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1499      1.00000
      2      -5.2052      1.00000
      3      -3.8168      1.00000
      4      -1.9498      1.00000
      5       0.4323      1.00000
      6       1.9413      1.00000
      7       2.7840      1.00168
      8       3.5239     -0.03498
      9       4.4442     -0.00000
     10       4.6301     -0.00000
     11       5.5003     -0.00000
     12       6.0778     -0.00000
     13       6.6414     -0.00000
     14       7.1696     -0.00000
     15       8.4625     -0.00000
     16       8.8315      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1499      1.00000
      2      -5.2052      1.00000
      3      -3.8168      1.00000
      4      -1.9498      1.00000
      5       0.4323      1.00000
      6       1.9413      1.00000
      7       2.7840      1.00168
      8       3.5239     -0.03498
      9       4.4442     -0.00000
     10       4.6301     -0.00000
     11       5.5003     -0.00000
     12       6.0778     -0.00000
     13       6.6414     -0.00000
     14       7.1696     -0.00000
     15       8.4616     -0.00000
     16       8.8306      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1499      1.00000
      2      -5.2052      1.00000
      3      -3.8168      1.00000
      4      -1.9498      1.00000
      5       0.4323      1.00000
      6       1.9413      1.00000
      7       2.7840      1.00168
      8       3.5239     -0.03498
      9       4.4442     -0.00000
     10       4.6301     -0.00000
     11       5.5003     -0.00000
     12       6.0778     -0.00000
     13       6.6414     -0.00000
     14       7.1696     -0.00000
     15       8.4606     -0.00000
     16       8.8247      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1499      1.00000
      2      -5.2052      1.00000
      3      -3.8168      1.00000
      4      -1.9498      1.00000
      5       0.4323      1.00000
      6       1.9413      1.00000
      7       2.7840      1.00168
      8       3.5239     -0.03498
      9       4.4442     -0.00000
     10       4.6301     -0.00000
     11       5.5003     -0.00000
     12       6.0778     -0.00000
     13       6.6414     -0.00000
     14       7.1696     -0.00000
     15       8.4601     -0.00000
     16       8.8278      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1499      1.00000
      2      -5.2052      1.00000
      3      -3.8168      1.00000
      4      -1.9498      1.00000
      5       0.4323      1.00000
      6       1.9413      1.00000
      7       2.7840      1.00168
      8       3.5239     -0.03498
      9       4.4442     -0.00000
     10       4.6301     -0.00000
     11       5.5003     -0.00000
     12       6.0778     -0.00000
     13       6.6414     -0.00000
     14       7.1696     -0.00000
     15       8.4605     -0.00000
     16       8.8346      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1499      1.00000
      2      -5.2052      1.00000
      3      -3.8168      1.00000
      4      -1.9498      1.00000
      5       0.4323      1.00000
      6       1.9413      1.00000
      7       2.7840      1.00168
      8       3.5239     -0.03498
      9       4.4442     -0.00000
     10       4.6301     -0.00000
     11       5.5003     -0.00000
     12       6.0778     -0.00000
     13       6.6414     -0.00000
     14       7.1696     -0.00000
     15       8.4990     -0.00000
     16       8.9037      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9032      1.00000
      2      -2.9606      1.00000
      3      -1.5928      1.00000
      4      -1.1710      1.00000
      5      -0.3334      1.00000
      6       0.1987      1.00000
      7       1.3152      1.00000
      8       2.8102      1.00285
      9       3.1862      0.81295
     10       4.1095     -0.00000
     11       4.8255     -0.00000
     12       5.6167     -0.00000
     13       5.8900     -0.00000
     14       6.7858     -0.00000
     15       7.9199     -0.00000
     16       8.2955     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9032      1.00000
      2      -2.9606      1.00000
      3      -1.5928      1.00000
      4      -1.1710      1.00000
      5      -0.3334      1.00000
      6       0.1987      1.00000
      7       1.3152      1.00000
      8       2.8102      1.00285
      9       3.1862      0.81296
     10       4.1095     -0.00000
     11       4.8255     -0.00000
     12       5.6167     -0.00000
     13       5.8900     -0.00000
     14       6.7858     -0.00000
     15       7.9197     -0.00000
     16       8.3289     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9032      1.00000
      2      -2.9606      1.00000
      3      -1.5928      1.00000
      4      -1.1710      1.00000
      5      -0.3334      1.00000
      6       0.1987      1.00000
      7       1.3152      1.00000
      8       2.8102      1.00285
      9       3.1862      0.81295
     10       4.1095     -0.00000
     11       4.8255     -0.00000
     12       5.6167     -0.00000
     13       5.8900     -0.00000
     14       6.7858     -0.00000
     15       7.9197     -0.00000
     16       8.3536     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9032      1.00000
      2      -2.9606      1.00000
      3      -1.5928      1.00000
      4      -1.1710      1.00000
      5      -0.3334      1.00000
      6       0.1987      1.00000
      7       1.3152      1.00000
      8       2.8102      1.00285
      9       3.1862      0.81294
     10       4.1095     -0.00000
     11       4.8255     -0.00000
     12       5.6167     -0.00000
     13       5.8900     -0.00000
     14       6.7858     -0.00000
     15       7.9197     -0.00000
     16       8.3099     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9032      1.00000
      2      -2.9606      1.00000
      3      -1.5928      1.00000
      4      -1.1710      1.00000
      5      -0.3334      1.00000
      6       0.1987      1.00000
      7       1.3152      1.00000
      8       2.8102      1.00285
      9       3.1862      0.81295
     10       4.1095     -0.00000
     11       4.8255     -0.00000
     12       5.6167     -0.00000
     13       5.8900     -0.00000
     14       6.7858     -0.00000
     15       7.9198     -0.00000
     16       8.2863     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9032      1.00000
      2      -2.9606      1.00000
      3      -1.5928      1.00000
      4      -1.1710      1.00000
      5      -0.3334      1.00000
      6       0.1987      1.00000
      7       1.3152      1.00000
      8       2.8102      1.00285
      9       3.1862      0.81295
     10       4.1095     -0.00000
     11       4.8255     -0.00000
     12       5.6167     -0.00000
     13       5.8900     -0.00000
     14       6.7858     -0.00000
     15       7.9198     -0.00000
     16       8.3729     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1512      1.00000
      2      -3.2086      1.00000
      3      -1.8290      1.00000
      4      -0.0437      1.00000
      5       1.2411      1.00000
      6       1.2527      1.00000
      7       1.7563      1.00000
      8       2.1808      1.00000
      9       2.9217      1.01724
     10       3.4425     -0.00768
     11       4.2060     -0.00000
     12       5.3042     -0.00000
     13       5.3703     -0.00000
     14       6.0342     -0.00000
     15       7.8581     -0.00000
     16       7.9192     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1512      1.00000
      2      -3.2086      1.00000
      3      -1.8290      1.00000
      4      -0.0437      1.00000
      5       1.2411      1.00000
      6       1.2527      1.00000
      7       1.7563      1.00000
      8       2.1808      1.00000
      9       2.9217      1.01724
     10       3.4425     -0.00769
     11       4.2060     -0.00000
     12       5.3042     -0.00000
     13       5.3703     -0.00000
     14       6.0342     -0.00000
     15       7.8567     -0.00000
     16       7.9144     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1512      1.00000
      2      -3.2086      1.00000
      3      -1.8290      1.00000
      4      -0.0437      1.00000
      5       1.2411      1.00000
      6       1.2527      1.00000
      7       1.7563      1.00000
      8       2.1808      1.00000
      9       2.9217      1.01724
     10       3.4425     -0.00769
     11       4.2060     -0.00000
     12       5.3042     -0.00000
     13       5.3703     -0.00000
     14       6.0342     -0.00000
     15       7.8593     -0.00000
     16       7.9144     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6736      1.00000
      2      -1.6420      1.00000
      3      -0.7542      1.00000
      4      -0.7254      1.00000
      5       0.3720      1.00000
      6       0.7437      1.00000
      7       1.0414      1.00000
      8       1.7819      1.00000
      9       2.3340      1.00000
     10       2.5984      1.00001
     11       3.9170     -0.00002
     12       5.2052     -0.00000
     13       5.4252     -0.00000
     14       5.6151     -0.00000
     15       7.3046     -0.00000
     16       7.6296     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6736      1.00000
      2      -1.6420      1.00000
      3      -0.7542      1.00000
      4      -0.7254      1.00000
      5       0.3720      1.00000
      6       0.7437      1.00000
      7       1.0414      1.00000
      8       1.7819      1.00000
      9       2.3340      1.00000
     10       2.5984      1.00001
     11       3.9170     -0.00002
     12       5.2052     -0.00000
     13       5.4252     -0.00000
     14       5.6151     -0.00000
     15       7.3047     -0.00000
     16       7.6562     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6736      1.00000
      2      -1.6420      1.00000
      3      -0.7542      1.00000
      4      -0.7254      1.00000
      5       0.3720      1.00000
      6       0.7437      1.00000
      7       1.0414      1.00000
      8       1.7819      1.00000
      9       2.3340      1.00000
     10       2.5984      1.00001
     11       3.9170     -0.00002
     12       5.2052     -0.00000
     13       5.4252     -0.00000
     14       5.6151     -0.00000
     15       7.3046     -0.00000
     16       7.6386     -0.00000
 Fermi energy:         3.2683580865

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8682      1.00000
      2      -9.9350      1.00000
      3      -8.5666      1.00000
      4      -6.6969      1.00000
      5      -4.2551      1.00000
      6      -1.5058      1.00000
      7       1.7472      1.00000
      8       4.6688     -0.00000
      9       5.3589     -0.00000
     10       7.9101     -0.00000
     11       8.0032     -0.00000
     12      11.8877      0.00000
     13      12.2029      0.00000
     14      16.0764      0.00000
     15      16.0835      0.00000
     16      16.2031      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6205      1.00000
      2      -9.6867      1.00000
      3      -8.3169      1.00000
      4      -6.4455      1.00000
      5      -3.9984      1.00000
      6      -1.2549      1.00000
      7       2.0016      1.00000
      8       4.8867     -0.00000
      9       5.5666     -0.00000
     10       8.1097     -0.00000
     11       8.1989     -0.00000
     12      12.0262      0.00000
     13      12.3041      0.00000
     14      12.8391      0.00000
     15      13.6078      0.00000
     16      14.2301      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6205      1.00000
      2      -9.6867      1.00000
      3      -8.3169      1.00000
      4      -6.4455      1.00000
      5      -3.9984      1.00000
      6      -1.2549      1.00000
      7       2.0016      1.00000
      8       4.8867     -0.00000
      9       5.5666     -0.00000
     10       8.1097     -0.00000
     11       8.1989     -0.00000
     12      12.0262      0.00000
     13      12.3041      0.00000
     14      12.8391      0.00000
     15      13.6078      0.00000
     16      14.1989      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6205      1.00000
      2      -9.6867      1.00000
      3      -8.3169      1.00000
      4      -6.4455      1.00000
      5      -3.9984      1.00000
      6      -1.2549      1.00000
      7       2.0016      1.00000
      8       4.8867     -0.00000
      9       5.5666     -0.00000
     10       8.1097     -0.00000
     11       8.1989     -0.00000
     12      12.0262      0.00000
     13      12.3041      0.00000
     14      12.8391      0.00000
     15      13.6078      0.00000
     16      14.2068      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8772      1.00000
      2      -8.9416      1.00000
      3      -7.5679      1.00000
      4      -5.6917      1.00000
      5      -3.2311      1.00000
      6      -0.5057      1.00000
      7       2.7378      1.00058
      8       5.5116     -0.00000
      9       6.1805     -0.00000
     10       8.3957     -0.00000
     11       8.7454      0.00000
     12       9.2841      0.00000
     13       9.7382      0.00000
     14      10.8133      0.00000
     15      12.2871      0.00000
     16      12.6371      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8772      1.00000
      2      -8.9416      1.00000
      3      -7.5679      1.00000
      4      -5.6917      1.00000
      5      -3.2311      1.00000
      6      -0.5057      1.00000
      7       2.7378      1.00058
      8       5.5116     -0.00000
      9       6.1805     -0.00000
     10       8.3957     -0.00000
     11       8.7454      0.00000
     12       9.2841      0.00000
     13       9.7382      0.00000
     14      10.8133      0.00000
     15      12.2864      0.00000
     16      12.6299      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8772      1.00000
      2      -8.9416      1.00000
      3      -7.5679      1.00000
      4      -5.6917      1.00000
      5      -3.2311      1.00000
      6      -0.5057      1.00000
      7       2.7378      1.00058
      8       5.5116     -0.00000
      9       6.1805     -0.00000
     10       8.3957     -0.00000
     11       8.7454      0.00000
     12       9.2841      0.00000
     13       9.7382      0.00000
     14      10.8133      0.00000
     15      12.2865      0.00000
     16      12.6298      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6373      1.00000
      2      -7.6983      1.00000
      3      -6.3183      1.00000
      4      -4.4369      1.00000
      5      -1.9650      1.00000
      6       0.7172      1.00000
      7       3.7491     -0.00172
      8       5.0338     -0.00000
      9       5.9709     -0.00000
     10       6.7155     -0.00000
     11       7.1845     -0.00000
     12       7.3344     -0.00000
     13       8.8175      0.00000
     14       9.7194      0.00000
     15       9.9636      0.00000
     16      10.8685      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6373      1.00000
      2      -7.6983      1.00000
      3      -6.3183      1.00000
      4      -4.4369      1.00000
      5      -1.9650      1.00000
      6       0.7172      1.00000
      7       3.7491     -0.00172
      8       5.0338     -0.00000
      9       5.9709     -0.00000
     10       6.7155     -0.00000
     11       7.1845     -0.00000
     12       7.3344     -0.00000
     13       8.8175      0.00000
     14       9.7194      0.00000
     15       9.9635      0.00000
     16      10.8685      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6373      1.00000
      2      -7.6983      1.00000
      3      -6.3183      1.00000
      4      -4.4369      1.00000
      5      -1.9650      1.00000
      6       0.7172      1.00000
      7       3.7491     -0.00172
      8       5.0338     -0.00000
      9       5.9709     -0.00000
     10       6.7155     -0.00000
     11       7.1845     -0.00000
     12       7.3344     -0.00000
     13       8.8175      0.00000
     14       9.7194      0.00000
     15       9.9635      0.00000
     16      10.8685      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8982      1.00000
      2      -5.9538      1.00000
      3      -4.5670      1.00000
      4      -2.6910      1.00000
      5      -0.2821      1.00000
      6       1.2149      1.00000
      7       2.1056      1.00000
      8       2.8679      1.00806
      9       3.7814     -0.00083
     10       5.4789     -0.00000
     11       5.7070     -0.00000
     12       7.7212     -0.00000
     13       8.1973     -0.00000
     14       8.6847     -0.00000
     15       9.9672      0.00000
     16      10.8866      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8982      1.00000
      2      -5.9538      1.00000
      3      -4.5670      1.00000
      4      -2.6910      1.00000
      5      -0.2821      1.00000
      6       1.2149      1.00000
      7       2.1056      1.00000
      8       2.8679      1.00806
      9       3.7814     -0.00083
     10       5.4789     -0.00000
     11       5.7070     -0.00000
     12       7.7212     -0.00000
     13       8.1973     -0.00000
     14       8.6847     -0.00000
     15       9.9672      0.00000
     16      10.9050      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8982      1.00000
      2      -5.9538      1.00000
      3      -4.5670      1.00000
      4      -2.6910      1.00000
      5      -0.2821      1.00000
      6       1.2149      1.00000
      7       2.1056      1.00000
      8       2.8679      1.00806
      9       3.7814     -0.00083
     10       5.4789     -0.00000
     11       5.7070     -0.00000
     12       7.7212     -0.00000
     13       8.1973     -0.00000
     14       8.6847     -0.00000
     15       9.9672      0.00000
     16      10.9416      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6557      1.00000
      2      -3.7082      1.00000
      3      -2.3350      1.00000
      4      -1.9225      1.00000
      5      -1.0659      1.00000
      6      -0.5184      1.00000
      7       0.5888      1.00000
      8       2.1859      1.00000
      9       2.5952      1.00001
     10       4.6593     -0.00000
     11       4.8753     -0.00000
     12       7.1631     -0.00000
     13       7.6309     -0.00000
     14       9.7790      0.00000
     15       9.9901      0.00000
     16      10.5009      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6557      1.00000
      2      -3.7082      1.00000
      3      -2.3350      1.00000
      4      -1.9225      1.00000
      5      -1.0659      1.00000
      6      -0.5184      1.00000
      7       0.5888      1.00000
      8       2.1859      1.00000
      9       2.5952      1.00001
     10       4.6593     -0.00000
     11       4.8753     -0.00000
     12       7.1631     -0.00000
     13       7.6309     -0.00000
     14       9.7795      0.00000
     15       9.9907      0.00000
     16      10.4462      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6557      1.00000
      2      -3.7082      1.00000
      3      -2.3350      1.00000
      4      -1.9225      1.00000
      5      -1.0659      1.00000
      6      -0.5184      1.00000
      7       0.5888      1.00000
      8       2.1859      1.00000
      9       2.5952      1.00001
     10       4.6593     -0.00000
     11       4.8753     -0.00000
     12       7.1631     -0.00000
     13       7.6309     -0.00000
     14       9.7790      0.00000
     15       9.9893      0.00000
     16      10.5044      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1250      1.00000
      2      -9.1900      1.00000
      3      -7.8176      1.00000
      4      -5.9429      1.00000
      5      -3.4864      1.00000
      6      -0.7546      1.00000
      7       2.4978      1.00000
      8       5.3120     -0.00000
      9       5.9786     -0.00000
     10       8.4896     -0.00000
     11       8.5532     -0.00000
     12      11.0006      0.00000
     13      11.0363      0.00000
     14      11.5408      0.00000
     15      11.6918      0.00000
     16      12.5612      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1250      1.00000
      2      -9.1900      1.00000
      3      -7.8176      1.00000
      4      -5.9429      1.00000
      5      -3.4864      1.00000
      6      -0.7546      1.00000
      7       2.4978      1.00000
      8       5.3120     -0.00000
      9       5.9786     -0.00000
     10       8.4896     -0.00000
     11       8.5532     -0.00000
     12      11.0006      0.00000
     13      11.0363      0.00000
     14      11.5408      0.00000
     15      11.6917      0.00000
     16      12.5718      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1250      1.00000
      2      -9.1900      1.00000
      3      -7.8176      1.00000
      4      -5.9429      1.00000
      5      -3.4864      1.00000
      6      -0.7546      1.00000
      7       2.4978      1.00000
      8       5.3120     -0.00000
      9       5.9786     -0.00000
     10       8.4896     -0.00000
     11       8.5532     -0.00000
     12      11.0006      0.00000
     13      11.0363      0.00000
     14      11.5408      0.00000
     15      11.6917      0.00000
     16      12.5444      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1334      1.00000
      2      -8.1959      1.00000
      3      -6.8183      1.00000
      4      -4.9386      1.00000
      5      -2.4691      1.00000
      6       0.2355      1.00000
      7       3.4256      0.01264
      8       6.0035     -0.00000
      9       6.7279     -0.00000
     10       7.3046     -0.00000
     11       7.9207     -0.00000
     12       8.9719      0.00000
     13       9.1706      0.00000
     14       9.5896      0.00000
     15       9.8171      0.00000
     16      10.2656      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1334      1.00000
      2      -8.1959      1.00000
      3      -6.8183      1.00000
      4      -4.9386      1.00000
      5      -2.4691      1.00000
      6       0.2355      1.00000
      7       3.4256      0.01264
      8       6.0035     -0.00000
      9       6.7279     -0.00000
     10       7.3046     -0.00000
     11       7.9207     -0.00000
     12       8.9719      0.00000
     13       9.1706      0.00000
     14       9.5896      0.00000
     15       9.8171      0.00000
     16      10.2655      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1334      1.00000
      2      -8.1959      1.00000
      3      -6.8183      1.00000
      4      -4.9386      1.00000
      5      -2.4691      1.00000
      6       0.2355      1.00000
      7       3.4256      0.01264
      8       6.0035     -0.00000
      9       6.7279     -0.00000
     10       7.3046     -0.00000
     11       7.9207     -0.00000
     12       8.9719      0.00000
     13       9.1706      0.00000
     14       9.5896      0.00000
     15       9.8171      0.00000
     16      10.2643      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1334      1.00000
      2      -8.1959      1.00000
      3      -6.8183      1.00000
      4      -4.9386      1.00000
      5      -2.4691      1.00000
      6       0.2355      1.00000
      7       3.4256      0.01264
      8       6.0035     -0.00000
      9       6.7279     -0.00000
     10       7.3046     -0.00000
     11       7.9207     -0.00000
     12       8.9719      0.00000
     13       9.1706      0.00000
     14       9.5896      0.00000
     15       9.8171      0.00000
     16      10.2640      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1334      1.00000
      2      -8.1959      1.00000
      3      -6.8183      1.00000
      4      -4.9386      1.00000
      5      -2.4691      1.00000
      6       0.2355      1.00000
      7       3.4256      0.01264
      8       6.0035     -0.00000
      9       6.7279     -0.00000
     10       7.3046     -0.00000
     11       7.9207     -0.00000
     12       8.9719      0.00000
     13       9.1706      0.00000
     14       9.5896      0.00000
     15       9.8171      0.00000
     16      10.2639      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1334      1.00000
      2      -8.1959      1.00000
      3      -6.8183      1.00000
      4      -4.9386      1.00000
      5      -2.4691      1.00000
      6       0.2355      1.00000
      7       3.4256      0.01264
      8       6.0035     -0.00000
      9       6.7279     -0.00000
     10       7.3046     -0.00000
     11       7.9207     -0.00000
     12       8.9719      0.00000
     13       9.1706      0.00000
     14       9.5896      0.00000
     15       9.8171      0.00000
     16      10.2640      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6439      1.00000
      2      -6.7021      1.00000
      3      -5.3176      1.00000
      4      -3.4365      1.00000
      5      -0.9734      1.00000
      6       1.6251      1.00000
      7       3.2028      0.75238
      8       4.2270     -0.00000
      9       5.1258     -0.00000
     10       5.6139     -0.00000
     11       7.1748     -0.00000
     12       7.5053     -0.00000
     13       8.0430     -0.00000
     14       8.5096     -0.00000
     15       9.0342      0.00000
     16       9.6370      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6439      1.00000
      2      -6.7021      1.00000
      3      -5.3176      1.00000
      4      -3.4365      1.00000
      5      -0.9734      1.00000
      6       1.6251      1.00000
      7       3.2028      0.75238
      8       4.2270     -0.00000
      9       5.1258     -0.00000
     10       5.6139     -0.00000
     11       7.1748     -0.00000
     12       7.5053     -0.00000
     13       8.0430     -0.00000
     14       8.5096     -0.00000
     15       9.0342      0.00000
     16       9.6373      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6439      1.00000
      2      -6.7021      1.00000
      3      -5.3176      1.00000
      4      -3.4365      1.00000
      5      -0.9734      1.00000
      6       1.6251      1.00000
      7       3.2028      0.75238
      8       4.2270     -0.00000
      9       5.1258     -0.00000
     10       5.6139     -0.00000
     11       7.1748     -0.00000
     12       7.5053     -0.00000
     13       8.0430     -0.00000
     14       8.5096     -0.00000
     15       9.0342      0.00000
     16       9.6370      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6439      1.00000
      2      -6.7021      1.00000
      3      -5.3176      1.00000
      4      -3.4365      1.00000
      5      -0.9734      1.00000
      6       1.6251      1.00000
      7       3.2028      0.75238
      8       4.2270     -0.00000
      9       5.1258     -0.00000
     10       5.6139     -0.00000
     11       7.1748     -0.00000
     12       7.5053     -0.00000
     13       8.0430     -0.00000
     14       8.5096     -0.00000
     15       9.0342      0.00000
     16       9.6370      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6439      1.00000
      2      -6.7021      1.00000
      3      -5.3176      1.00000
      4      -3.4365      1.00000
      5      -0.9734      1.00000
      6       1.6251      1.00000
      7       3.2028      0.75238
      8       4.2270     -0.00000
      9       5.1258     -0.00000
     10       5.6139     -0.00000
     11       7.1748     -0.00000
     12       7.5053     -0.00000
     13       8.0430     -0.00000
     14       8.5096     -0.00000
     15       9.0342      0.00000
     16       9.6370      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6439      1.00000
      2      -6.7021      1.00000
      3      -5.3176      1.00000
      4      -3.4365      1.00000
      5      -0.9734      1.00000
      6       1.6251      1.00000
      7       3.2028      0.75238
      8       4.2270     -0.00000
      9       5.1258     -0.00000
     10       5.6139     -0.00000
     11       7.1748     -0.00000
     12       7.5053     -0.00000
     13       8.0430     -0.00000
     14       8.5096     -0.00000
     15       9.0342      0.00000
     16       9.6371      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6523      1.00000
      2      -4.7057      1.00000
      3      -3.3191      1.00000
      4      -1.4749      1.00000
      5      -0.2295      1.00000
      6       0.4723      1.00000
      7       1.3350      1.00000
      8       2.4201      1.00000
      9       3.7916     -0.00067
     10       4.1100     -0.00000
     11       6.2509     -0.00000
     12       6.7078     -0.00000
     13       7.7245     -0.00000
     14       8.4577     -0.00000
     15       8.9322      0.00000
     16       9.4075      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6523      1.00000
      2      -4.7057      1.00000
      3      -3.3191      1.00000
      4      -1.4749      1.00000
      5      -0.2295      1.00000
      6       0.4723      1.00000
      7       1.3350      1.00000
      8       2.4201      1.00000
      9       3.7916     -0.00067
     10       4.1100     -0.00000
     11       6.2509     -0.00000
     12       6.7078     -0.00000
     13       7.7245     -0.00000
     14       8.4577     -0.00000
     15       8.9324      0.00000
     16       9.6268      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6523      1.00000
      2      -4.7057      1.00000
      3      -3.3191      1.00000
      4      -1.4749      1.00000
      5      -0.2295      1.00000
      6       0.4723      1.00000
      7       1.3350      1.00000
      8       2.4201      1.00000
      9       3.7916     -0.00067
     10       4.1100     -0.00000
     11       6.2509     -0.00000
     12       6.7078     -0.00000
     13       7.7245     -0.00000
     14       8.4577     -0.00000
     15       8.9322      0.00000
     16       9.4003      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6523      1.00000
      2      -4.7057      1.00000
      3      -3.3191      1.00000
      4      -1.4749      1.00000
      5      -0.2295      1.00000
      6       0.4723      1.00000
      7       1.3350      1.00000
      8       2.4201      1.00000
      9       3.7916     -0.00067
     10       4.1100     -0.00000
     11       6.2509     -0.00000
     12       6.7078     -0.00000
     13       7.7245     -0.00000
     14       8.4577     -0.00000
     15       8.9322      0.00000
     16       9.3996      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6523      1.00000
      2      -4.7057      1.00000
      3      -3.3191      1.00000
      4      -1.4749      1.00000
      5      -0.2295      1.00000
      6       0.4723      1.00000
      7       1.3350      1.00000
      8       2.4201      1.00000
      9       3.7916     -0.00067
     10       4.1100     -0.00000
     11       6.2509     -0.00000
     12       6.7078     -0.00000
     13       7.7245     -0.00000
     14       8.4577     -0.00000
     15       8.9322      0.00000
     16       9.4064      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6523      1.00000
      2      -4.7057      1.00000
      3      -3.3191      1.00000
      4      -1.4749      1.00000
      5      -0.2295      1.00000
      6       0.4723      1.00000
      7       1.3350      1.00000
      8       2.4201      1.00000
      9       3.7916     -0.00067
     10       4.1100     -0.00000
     11       6.2509     -0.00000
     12       6.7078     -0.00000
     13       7.7245     -0.00000
     14       8.4577     -0.00000
     15       8.9322      0.00000
     16       9.6019      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1740      1.00000
      2      -3.1449      1.00000
      3      -2.2270      1.00000
      4      -2.2151      1.00000
      5      -1.0779      1.00000
      6      -0.6820      1.00000
      7       0.8399      1.00000
      8       1.5987      1.00000
      9       3.5853     -0.02363
     10       3.7329     -0.00240
     11       5.8335     -0.00000
     12       6.2180     -0.00000
     13       7.3948     -0.00000
     14       8.1795     -0.00000
     15       9.0000      0.00000
     16       9.2897      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1740      1.00000
      2      -3.1449      1.00000
      3      -2.2270      1.00000
      4      -2.2151      1.00000
      5      -1.0779      1.00000
      6      -0.6820      1.00000
      7       0.8399      1.00000
      8       1.5987      1.00000
      9       3.5853     -0.02363
     10       3.7329     -0.00240
     11       5.8335     -0.00000
     12       6.2180     -0.00000
     13       7.3948     -0.00000
     14       8.1795     -0.00000
     15       9.0000      0.00000
     16       9.2897      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1740      1.00000
      2      -3.1449      1.00000
      3      -2.2270      1.00000
      4      -2.2151      1.00000
      5      -1.0779      1.00000
      6      -0.6820      1.00000
      7       0.8399      1.00000
      8       1.5987      1.00000
      9       3.5853     -0.02363
     10       3.7329     -0.00240
     11       5.8335     -0.00000
     12       6.2180     -0.00000
     13       7.3948     -0.00000
     14       8.1795     -0.00000
     15       9.0000      0.00000
     16       9.2894      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8922      1.00000
      2      -6.9514      1.00000
      3      -5.5679      1.00000
      4      -3.6864      1.00000
      5      -1.2167      1.00000
      6       1.4350      1.00000
      7       4.3263     -0.00000
      8       5.4833     -0.00000
      9       5.8731     -0.00000
     10       6.4984     -0.00000
     11       6.7961     -0.00000
     12       7.3085     -0.00000
     13       7.7817     -0.00000
     14       7.8922     -0.00000
     15       8.0270     -0.00000
     16       9.5660      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8922      1.00000
      2      -6.9514      1.00000
      3      -5.5679      1.00000
      4      -3.6864      1.00000
      5      -1.2167      1.00000
      6       1.4350      1.00000
      7       4.3263     -0.00000
      8       5.4833     -0.00000
      9       5.8731     -0.00000
     10       6.4984     -0.00000
     11       6.7961     -0.00000
     12       7.3085     -0.00000
     13       7.7817     -0.00000
     14       7.8922     -0.00000
     15       8.0270     -0.00000
     16       9.5348      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8922      1.00000
      2      -6.9514      1.00000
      3      -5.5679      1.00000
      4      -3.6864      1.00000
      5      -1.2167      1.00000
      6       1.4350      1.00000
      7       4.3263     -0.00000
      8       5.4833     -0.00000
      9       5.8731     -0.00000
     10       6.4984     -0.00000
     11       6.7961     -0.00000
     12       7.3085     -0.00000
     13       7.7817     -0.00000
     14       7.8922     -0.00000
     15       8.0270     -0.00000
     16       9.4285      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1499      1.00000
      2      -5.2052      1.00000
      3      -3.8168      1.00000
      4      -1.9498      1.00000
      5       0.4323      1.00000
      6       1.9413      1.00000
      7       2.7840      1.00168
      8       3.5239     -0.03498
      9       4.4442     -0.00000
     10       4.6301     -0.00000
     11       5.5003     -0.00000
     12       6.0778     -0.00000
     13       6.6414     -0.00000
     14       7.1696     -0.00000
     15       8.4604     -0.00000
     16       8.8268      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1499      1.00000
      2      -5.2052      1.00000
      3      -3.8168      1.00000
      4      -1.9498      1.00000
      5       0.4323      1.00000
      6       1.9413      1.00000
      7       2.7840      1.00168
      8       3.5239     -0.03498
      9       4.4442     -0.00000
     10       4.6301     -0.00000
     11       5.5003     -0.00000
     12       6.0778     -0.00000
     13       6.6414     -0.00000
     14       7.1696     -0.00000
     15       8.4680     -0.00000
     16       8.8491      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1499      1.00000
      2      -5.2052      1.00000
      3      -3.8168      1.00000
      4      -1.9498      1.00000
      5       0.4323      1.00000
      6       1.9413      1.00000
      7       2.7840      1.00168
      8       3.5239     -0.03498
      9       4.4442     -0.00000
     10       4.6301     -0.00000
     11       5.5003     -0.00000
     12       6.0778     -0.00000
     13       6.6414     -0.00000
     14       7.1696     -0.00000
     15       8.4648     -0.00000
     16       8.8414      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1499      1.00000
      2      -5.2052      1.00000
      3      -3.8168      1.00000
      4      -1.9498      1.00000
      5       0.4323      1.00000
      6       1.9413      1.00000
      7       2.7840      1.00168
      8       3.5239     -0.03498
      9       4.4442     -0.00000
     10       4.6301     -0.00000
     11       5.5003     -0.00000
     12       6.0778     -0.00000
     13       6.6414     -0.00000
     14       7.1696     -0.00000
     15       8.4604     -0.00000
     16       8.8258      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1499      1.00000
      2      -5.2052      1.00000
      3      -3.8168      1.00000
      4      -1.9498      1.00000
      5       0.4323      1.00000
      6       1.9413      1.00000
      7       2.7840      1.00168
      8       3.5239     -0.03498
      9       4.4442     -0.00000
     10       4.6301     -0.00000
     11       5.5003     -0.00000
     12       6.0778     -0.00000
     13       6.6414     -0.00000
     14       7.1696     -0.00000
     15       8.4615     -0.00000
     16       8.9118      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1499      1.00000
      2      -5.2052      1.00000
      3      -3.8168      1.00000
      4      -1.9498      1.00000
      5       0.4323      1.00000
      6       1.9413      1.00000
      7       2.7840      1.00168
      8       3.5239     -0.03498
      9       4.4442     -0.00000
     10       4.6301     -0.00000
     11       5.5003     -0.00000
     12       6.0778     -0.00000
     13       6.6414     -0.00000
     14       7.1696     -0.00000
     15       8.4607     -0.00000
     16       8.8264      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9032      1.00000
      2      -2.9606      1.00000
      3      -1.5928      1.00000
      4      -1.1710      1.00000
      5      -0.3334      1.00000
      6       0.1987      1.00000
      7       1.3152      1.00000
      8       2.8102      1.00285
      9       3.1862      0.81296
     10       4.1095     -0.00000
     11       4.8255     -0.00000
     12       5.6167     -0.00000
     13       5.8900     -0.00000
     14       6.7858     -0.00000
     15       7.9197     -0.00000
     16       8.2891     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9032      1.00000
      2      -2.9606      1.00000
      3      -1.5928      1.00000
      4      -1.1710      1.00000
      5      -0.3334      1.00000
      6       0.1987      1.00000
      7       1.3152      1.00000
      8       2.8102      1.00285
      9       3.1862      0.81296
     10       4.1095     -0.00000
     11       4.8255     -0.00000
     12       5.6167     -0.00000
     13       5.8900     -0.00000
     14       6.7858     -0.00000
     15       7.9197     -0.00000
     16       8.3218     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9032      1.00000
      2      -2.9606      1.00000
      3      -1.5928      1.00000
      4      -1.1710      1.00000
      5      -0.3334      1.00000
      6       0.1987      1.00000
      7       1.3152      1.00000
      8       2.8102      1.00285
      9       3.1862      0.81295
     10       4.1095     -0.00000
     11       4.8255     -0.00000
     12       5.6167     -0.00000
     13       5.8900     -0.00000
     14       6.7858     -0.00000
     15       7.9196     -0.00000
     16       8.2945     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9032      1.00000
      2      -2.9606      1.00000
      3      -1.5928      1.00000
      4      -1.1710      1.00000
      5      -0.3334      1.00000
      6       0.1987      1.00000
      7       1.3152      1.00000
      8       2.8102      1.00285
      9       3.1862      0.81295
     10       4.1095     -0.00000
     11       4.8255     -0.00000
     12       5.6167     -0.00000
     13       5.8900     -0.00000
     14       6.7858     -0.00000
     15       7.9197     -0.00000
     16       8.3754     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9032      1.00000
      2      -2.9606      1.00000
      3      -1.5928      1.00000
      4      -1.1710      1.00000
      5      -0.3334      1.00000
      6       0.1987      1.00000
      7       1.3152      1.00000
      8       2.8102      1.00285
      9       3.1862      0.81295
     10       4.1095     -0.00000
     11       4.8255     -0.00000
     12       5.6167     -0.00000
     13       5.8900     -0.00000
     14       6.7858     -0.00000
     15       7.9197     -0.00000
     16       8.3274     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9032      1.00000
      2      -2.9606      1.00000
      3      -1.5928      1.00000
      4      -1.1710      1.00000
      5      -0.3334      1.00000
      6       0.1987      1.00000
      7       1.3152      1.00000
      8       2.8102      1.00285
      9       3.1862      0.81296
     10       4.1095     -0.00000
     11       4.8255     -0.00000
     12       5.6167     -0.00000
     13       5.8900     -0.00000
     14       6.7858     -0.00000
     15       7.9206     -0.00000
     16       8.3277     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1512      1.00000
      2      -3.2086      1.00000
      3      -1.8290      1.00000
      4      -0.0437      1.00000
      5       1.2411      1.00000
      6       1.2527      1.00000
      7       1.7563      1.00000
      8       2.1808      1.00000
      9       2.9217      1.01724
     10       3.4425     -0.00769
     11       4.2060     -0.00000
     12       5.3042     -0.00000
     13       5.3703     -0.00000
     14       6.0342     -0.00000
     15       7.8593     -0.00000
     16       7.9163     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1512      1.00000
      2      -3.2086      1.00000
      3      -1.8290      1.00000
      4      -0.0437      1.00000
      5       1.2411      1.00000
      6       1.2527      1.00000
      7       1.7563      1.00000
      8       2.1808      1.00000
      9       2.9217      1.01724
     10       3.4425     -0.00769
     11       4.2060     -0.00000
     12       5.3042     -0.00000
     13       5.3703     -0.00000
     14       6.0342     -0.00000
     15       7.8548     -0.00000
     16       7.9146     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1512      1.00000
      2      -3.2086      1.00000
      3      -1.8290      1.00000
      4      -0.0437      1.00000
      5       1.2411      1.00000
      6       1.2527      1.00000
      7       1.7563      1.00000
      8       2.1808      1.00000
      9       2.9217      1.01724
     10       3.4425     -0.00769
     11       4.2060     -0.00000
     12       5.3042     -0.00000
     13       5.3703     -0.00000
     14       6.0342     -0.00000
     15       7.8582     -0.00000
     16       7.9145     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6736      1.00000
      2      -1.6420      1.00000
      3      -0.7542      1.00000
      4      -0.7253      1.00000
      5       0.3720      1.00000
      6       0.7437      1.00000
      7       1.0414      1.00000
      8       1.7819      1.00000
      9       2.3340      1.00000
     10       2.5984      1.00001
     11       3.9170     -0.00002
     12       5.2052     -0.00000
     13       5.4252     -0.00000
     14       5.6151     -0.00000
     15       7.3047     -0.00000
     16       7.6435     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6736      1.00000
      2      -1.6420      1.00000
      3      -0.7542      1.00000
      4      -0.7254      1.00000
      5       0.3720      1.00000
      6       0.7437      1.00000
      7       1.0414      1.00000
      8       1.7819      1.00000
      9       2.3340      1.00000
     10       2.5984      1.00001
     11       3.9170     -0.00002
     12       5.2052     -0.00000
     13       5.4252     -0.00000
     14       5.6151     -0.00000
     15       7.3047     -0.00000
     16       7.6297     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6736      1.00000
      2      -1.6420      1.00000
      3      -0.7542      1.00000
      4      -0.7254      1.00000
      5       0.3720      1.00000
      6       0.7437      1.00000
      7       1.0414      1.00000
      8       1.7819      1.00000
      9       2.3340      1.00000
     10       2.5984      1.00001
     11       3.9170     -0.00002
     12       5.2052     -0.00000
     13       5.4252     -0.00000
     14       5.6151     -0.00000
     15       7.3046     -0.00000
     16       7.6336     -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  -0.067  -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   2.118   0.000   0.000  -0.328  -0.000  -0.000
 -0.067   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      0.0012: real time      0.0012
    FORHF :  cpu time    200.8000: real time    201.5509
    FORNL :  cpu time      0.2593: real time      0.2610
    FORCOR:  cpu time      1.2576: real time      1.2605
    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
 -----------------------------------------------------------------------------------------------
   -.387E-05 -.166E-05 0.183E+03   0.505E-13 0.258E-13 -.182E+03   0.472E-05 0.192E-05 -.124E+01
   -.200E-05 -.163E-05 0.914E+02   -.426E-14 0.417E-14 -.916E+02   0.196E-05 0.178E-05 0.355E+00
   0.399E-06 -.235E-05 0.247E+00   -.149E-12 -.900E-13 -.148E+00   -.310E-05 0.206E-05 -.186E+00
   -.751E-06 0.718E-05 -.930E+02   0.148E-12 0.912E-13 0.929E+02   0.137E-05 -.736E-05 0.612E-01
   0.222E-05 -.354E-05 -.182E+03   -.403E-13 -.278E-13 0.181E+03   -.417E-05 0.306E-05 0.981E+00
 -----------------------------------------------------------------------------------------------
   -.423E-05 -.210E-05 0.468E-01   0.439E-14 0.346E-14 0.000E+00   0.792E-06 0.146E-05 -.292E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001      0.000000     -0.094572
      0.00000      0.00000      2.33311         0.000001      0.000000      0.188129
      1.42873      0.82488      4.66621        -0.000002     -0.000000     -0.085750
      2.85746      1.64976      6.96544         0.000002      0.000000     -0.000718
      0.00000      0.00000      9.34720        -0.000001     -0.000000     -0.007090
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000001      0.017439


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88668526 eV

  energy  without entropy=      -13.88613657  energy(sigma->0) =      -13.88650236
 
 d Force = 0.1598015E-03[ 0.476E-04, 0.272E-03]  d Energy = 0.1418390E-03 0.180E-04
 d Force =-0.1123406E+01[-0.112E+01,-0.112E+01]  d Ewald  =-0.1123406E+01 0.212E-06


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


    POTLOK:  cpu time      1.2546: real time      1.2573


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.245E-05   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.2520
 eigenvalue spectrum of G is  3.2520


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


    WAVPRE:  cpu time      0.0040: real time      0.0641
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0506: real time      0.0507
    POTLOK:  cpu time      1.2551: real time      1.2578
    EDDIAG:  cpu time    259.2397: real time    260.2357
    CHARGE:  cpu time      0.1412: real time      0.1418
 writing wavefunctions
     LOOP+:  cpu time   3324.2423: real time   3336.9810


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


    POTLOK:  cpu time      0.4568: real time      0.4582
    SETDIJ:  cpu time      0.7958: real time      0.7974
    TRIAL :  cpu time    258.4284: real time    259.4015
    CORREC:  cpu time      0.0024: real time      0.0024
    CHARGE:  cpu time      0.1420: real time      0.1426
    --------------------------------------------
      LOOP:  cpu time    259.8308: real time    260.8498

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3182855E-03  (-0.1417939E-02)
 number of electron      15.0000000 magnetization      -0.0000005
 augmentation part       -0.0011172 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.25242732
  -Hartree energ DENC   =      -705.82323130
  -exchange      EXHF   =        33.32541214
  -V(xc)+E(xc)   XCENC  =       -83.53504623
  PAW double counting   =    101716.96852779  -101616.01523058
  entropy T*S    EENTRO =        -0.00054546
  eigenvalues    EBANDS =       -34.64007509
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88636172 eV

  energy without entropy =      -13.88581626  energy(sigma->0) =      -13.88617990
  exchange ACFDT corr.  =        -0.00314156  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4565: real time      0.4578
    SETDIJ:  cpu time      0.7948: real time      0.7964
    TRIAL :  cpu time    257.5006: real time    258.4554
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1417: real time      0.1424
    --------------------------------------------
      LOOP:  cpu time    258.8964: real time    259.8548

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1652679E-03  (-0.1284735E-02)
 number of electron      15.0000000 magnetization      -0.0000005
 augmentation part       -0.0011165 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.25242732
  -Hartree energ DENC   =      -705.82133951
  -exchange      EXHF   =        33.32549330
  -V(xc)+E(xc)   XCENC  =       -83.53500411
  PAW double counting   =    101716.53903191  -101615.58570616
  entropy T*S    EENTRO =        -0.00053301
  eigenvalues    EBANDS =       -34.64193797
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88619645 eV

  energy without entropy =      -13.88566344  energy(sigma->0) =      -13.88601878
  exchange ACFDT corr.  =        -0.00314885  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4576: real time      0.4590
    SETDIJ:  cpu time      0.7946: real time      0.7962
    TRIAL :  cpu time    258.3597: real time    259.3203
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1416: real time      0.1423
    --------------------------------------------
      LOOP:  cpu time    259.7560: real time    260.7203

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4486567E-03  (-0.8639721E-05)
 number of electron      15.0000000 magnetization      -0.0000005
 augmentation part       -0.0011152 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.25242732
  -Hartree energ DENC   =      -705.85273825
  -exchange      EXHF   =        33.32576323
  -V(xc)+E(xc)   XCENC  =       -83.53491583
  PAW double counting   =    101717.88113804  -101616.92782033
  entropy T*S    EENTRO =        -0.00053405
  eigenvalues    EBANDS =       -34.61135053
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88664511 eV

  energy without entropy =      -13.88611106  energy(sigma->0) =      -13.88646709
  exchange ACFDT corr.  =        -0.00314203  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   4)  ---------------------------------------


    POTLOK:  cpu time      0.4572: real time      0.4585
    SETDIJ:  cpu time      0.7952: real time      0.7969
    TRIAL :  cpu time    258.6131: real time    259.5726
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1413: real time      0.1420
    --------------------------------------------
      LOOP:  cpu time    260.0096: real time    260.9728

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7628173E-05  (-0.1985093E-03)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0011140 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.25242732
  -Hartree energ DENC   =      -705.85870454
  -exchange      EXHF   =        33.32586081
  -V(xc)+E(xc)   XCENC  =       -83.53488038
  PAW double counting   =    101718.55963963  -101617.60632091
  entropy T*S    EENTRO =        -0.00054161
  eigenvalues    EBANDS =       -34.60552486
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88665273 eV

  energy without entropy =      -13.88611113  energy(sigma->0) =      -13.88647220
  exchange ACFDT corr.  =        -0.00314228  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4573: real time      0.4586
    SETDIJ:  cpu time      0.7953: real time      0.7968
    TRIAL :  cpu time    259.1845: real time    260.1446
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1423: real time      0.1430
    --------------------------------------------
      LOOP:  cpu time    260.5821: real time    261.5457

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2238321E-04  (-0.1827761E-03)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0011133 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.25242732
  -Hartree energ DENC   =      -705.85012404
  -exchange      EXHF   =        33.32583022
  -V(xc)+E(xc)   XCENC  =       -83.53488703
  PAW double counting   =    101718.52794269  -101617.57460702
  entropy T*S    EENTRO =        -0.00053774
  eigenvalues    EBANDS =       -34.61405514
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88663035 eV

  energy without entropy =      -13.88609261  energy(sigma->0) =      -13.88645110
  exchange ACFDT corr.  =        -0.00314617  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4570: real time      0.4584
    SETDIJ:  cpu time      0.7968: real time      0.7985
    TRIAL :  cpu time    258.3973: real time    259.3583
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1420: real time      0.1427
    --------------------------------------------
      LOOP:  cpu time    259.7957: real time    260.7605

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6415704E-04  (-0.2719544E-05)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0011128 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.25242732
  -Hartree energ DENC   =      -705.85327899
  -exchange      EXHF   =        33.32582569
  -V(xc)+E(xc)   XCENC  =       -83.53489270
  PAW double counting   =    101718.70420857  -101617.75086473
  entropy T*S    EENTRO =        -0.00053826
  eigenvalues    EBANDS =       -34.61096618
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88669451 eV

  energy without entropy =      -13.88615625  energy(sigma->0) =      -13.88651509
  exchange ACFDT corr.  =        -0.00314457  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4569: real time      0.4583
    SETDIJ:  cpu time      0.7940: real time      0.7956
    TRIAL :  cpu time    258.5417: real time    259.4977
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1417: real time      0.1423
    --------------------------------------------
      LOOP:  cpu time    259.9369: real time    260.8965

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2462513E-05  (-0.2785992E-04)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0011126 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.25242732
  -Hartree energ DENC   =      -705.84994145
  -exchange      EXHF   =        33.32577714
  -V(xc)+E(xc)   XCENC  =       -83.53491046
  PAW double counting   =    101718.53253097  -101617.57919462
  entropy T*S    EENTRO =        -0.00054097
  eigenvalues    EBANDS =       -34.61423185
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88669697 eV

  energy without entropy =      -13.88615600  energy(sigma->0) =      -13.88651665
  exchange ACFDT corr.  =        -0.00314521  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4568: real time      0.4581
    SETDIJ:  cpu time      0.7937: real time      0.7953
    TRIAL :  cpu time    258.1585: real time    259.1474
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1410: real time      0.1417
    --------------------------------------------
      LOOP:  cpu time    259.5526: real time    260.5451

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2779129E-05  (-0.2632299E-04)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0011125 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.25242732
  -Hartree energ DENC   =      -705.84404189
  -exchange      EXHF   =        33.32572588
  -V(xc)+E(xc)   XCENC  =       -83.53492759
  PAW double counting   =    101718.11693740  -101617.16358155
  entropy T*S    EENTRO =        -0.00053938
  eigenvalues    EBANDS =       -34.62007704
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88669419 eV

  energy without entropy =      -13.88615482  energy(sigma->0) =      -13.88651440
  exchange ACFDT corr.  =        -0.00314684  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4565: real time      0.4579
    SETDIJ:  cpu time      0.7965: real time      0.7980
    TRIAL :  cpu time    258.8928: real time    259.8884
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    257.8223: real time    258.8112
    CHARGE:  cpu time      0.1415: real time      0.1422
    --------------------------------------------
      LOOP:  cpu time    518.1124: real time    520.1005

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9366281E-05  (-0.7445821E-06)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0011125 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.25242732
  -Hartree energ DENC   =      -705.84486635
  -exchange      EXHF   =        33.32572801
  -V(xc)+E(xc)   XCENC  =       -83.53492997
  PAW double counting   =    101718.00644052  -101617.05308525
  entropy T*S    EENTRO =        -0.00053938
  eigenvalues    EBANDS =       -34.61925963
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88670356 eV

  energy without entropy =      -13.88616418  energy(sigma->0) =      -13.88652376
  exchange ACFDT corr.  =        -0.00314617  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9455


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7855       2 -69.6977       3 -69.7636       4 -69.7106       5 -69.8333
 
 
 
 E-fermi :   3.2684     XC(G=0):  -5.1126     alpha+bet : -8.9779

 Fermi energy:         3.2684099264

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8657      1.00000
      2      -9.9342      1.00000
      3      -8.5661      1.00000
      4      -6.6953      1.00000
      5      -4.2534      1.00000
      6      -1.5045      1.00000
      7       1.7487      1.00000
      8       4.6696     -0.00000
      9       5.3571     -0.00000
     10       7.9092     -0.00000
     11       8.0032     -0.00000
     12      11.8876      0.00000
     13      12.2028      0.00000
     14      16.0753      0.00000
     15      16.1027      0.00000
     16      16.1094      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6180      1.00000
      2      -9.6859      1.00000
      3      -8.3165      1.00000
      4      -6.4439      1.00000
      5      -3.9967      1.00000
      6      -1.2536      1.00000
      7       2.0031      1.00000
      8       4.8876     -0.00000
      9       5.5648     -0.00000
     10       8.1088     -0.00000
     11       8.1988     -0.00000
     12      12.0261      0.00000
     13      12.3041      0.00000
     14      12.8415      0.00000
     15      13.6087      0.00000
     16      14.1963      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6180      1.00000
      2      -9.6859      1.00000
      3      -8.3165      1.00000
      4      -6.4439      1.00000
      5      -3.9967      1.00000
      6      -1.2536      1.00000
      7       2.0031      1.00000
      8       4.8876     -0.00000
      9       5.5648     -0.00000
     10       8.1088     -0.00000
     11       8.1988     -0.00000
     12      12.0261      0.00000
     13      12.3041      0.00000
     14      12.8415      0.00000
     15      13.6087      0.00000
     16      14.2034      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6180      1.00000
      2      -9.6859      1.00000
      3      -8.3165      1.00000
      4      -6.4439      1.00000
      5      -3.9967      1.00000
      6      -1.2536      1.00000
      7       2.0031      1.00000
      8       4.8876     -0.00000
      9       5.5648     -0.00000
     10       8.1088     -0.00000
     11       8.1988     -0.00000
     12      12.0261      0.00000
     13      12.3041      0.00000
     14      12.8415      0.00000
     15      13.6087      0.00000
     16      14.3582      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8747      1.00000
      2      -8.9408      1.00000
      3      -7.5675      1.00000
      4      -5.6900      1.00000
      5      -3.2294      1.00000
      6      -0.5044      1.00000
      7       2.7393      1.00059
      8       5.5124     -0.00000
      9       6.1788     -0.00000
     10       8.3961     -0.00000
     11       8.7449      0.00000
     12       9.2858      0.00000
     13       9.7389      0.00000
     14      10.8137      0.00000
     15      12.2884      0.00000
     16      12.6298      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8747      1.00000
      2      -8.9408      1.00000
      3      -7.5675      1.00000
      4      -5.6900      1.00000
      5      -3.2294      1.00000
      6      -0.5044      1.00000
      7       2.7393      1.00059
      8       5.5124     -0.00000
      9       6.1788     -0.00000
     10       8.3961     -0.00000
     11       8.7449      0.00000
     12       9.2858      0.00000
     13       9.7389      0.00000
     14      10.8137      0.00000
     15      12.3275      0.00000
     16      12.6331      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8747      1.00000
      2      -8.9408      1.00000
      3      -7.5675      1.00000
      4      -5.6900      1.00000
      5      -3.2294      1.00000
      6      -0.5044      1.00000
      7       2.7393      1.00059
      8       5.5124     -0.00000
      9       6.1788     -0.00000
     10       8.3961     -0.00000
     11       8.7449      0.00000
     12       9.2858      0.00000
     13       9.7389      0.00000
     14      10.8137      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      -8.6349      1.00000
      2      -7.6975      1.00000
      3      -6.3179      1.00000
      4      -4.4352      1.00000
      5      -1.9632      1.00000
      6       0.7185      1.00000
      7       3.7506     -0.00170
      8       5.0356     -0.00000
      9       5.9716     -0.00000
     10       6.7165     -0.00000
     11       7.1841     -0.00000
     12       7.3335     -0.00000
     13       8.8190      0.00000
     14       9.7189      0.00000
     15       9.9635      0.00000
     16      10.9087      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6349      1.00000
      2      -7.6975      1.00000
      3      -6.3179      1.00000
      4      -4.4352      1.00000
      5      -1.9632      1.00000
      6       0.7185      1.00000
      7       3.7506     -0.00170
      8       5.0356     -0.00000
      9       5.9716     -0.00000
     10       6.7165     -0.00000
     11       7.1841     -0.00000
     12       7.3335     -0.00000
     13       8.8190      0.00000
     14       9.7189      0.00000
     15       9.9635      0.00000
     16      10.8700      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6349      1.00000
      2      -7.6975      1.00000
      3      -6.3179      1.00000
      4      -4.4352      1.00000
      5      -1.9632      1.00000
      6       0.7185      1.00000
      7       3.7506     -0.00170
      8       5.0356     -0.00000
      9       5.9716     -0.00000
     10       6.7165     -0.00000
     11       7.1841     -0.00000
     12       7.3335     -0.00000
     13       8.8190      0.00000
     14       9.7189      0.00000
     15       9.9635      0.00000
     16      10.8700      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8957      1.00000
      2      -5.9530      1.00000
      3      -4.5666      1.00000
      4      -2.6894      1.00000
      5      -0.2803      1.00000
      6       1.2171      1.00000
      7       2.1064      1.00000
      8       2.8688      1.00803
      9       3.7818     -0.00084
     10       5.4806     -0.00000
     11       5.7085     -0.00000
     12       7.7229     -0.00000
     13       8.1981     -0.00000
     14       8.6829     -0.00000
     15       9.9684      0.00000
     16      10.9253      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8957      1.00000
      2      -5.9530      1.00000
      3      -4.5666      1.00000
      4      -2.6894      1.00000
      5      -0.2803      1.00000
      6       1.2171      1.00000
      7       2.1064      1.00000
      8       2.8688      1.00803
      9       3.7818     -0.00084
     10       5.4806     -0.00000
     11       5.7085     -0.00000
     12       7.7229     -0.00000
     13       8.1981     -0.00000
     14       8.6829     -0.00000
     15       9.9683      0.00000
     16      10.9276      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8957      1.00000
      2      -5.9530      1.00000
      3      -4.5666      1.00000
      4      -2.6894      1.00000
      5      -0.2803      1.00000
      6       1.2171      1.00000
      7       2.1064      1.00000
      8       2.8688      1.00803
      9       3.7818     -0.00084
     10       5.4806     -0.00000
     11       5.7085     -0.00000
     12       7.7229     -0.00000
     13       8.1981     -0.00000
     14       8.6829     -0.00000
     15       9.9683      0.00000
     16      10.8878      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6533      1.00000
      2      -3.7075      1.00000
      3      -2.3347      1.00000
      4      -1.9201      1.00000
      5      -1.0649      1.00000
      6      -0.5173      1.00000
      7       0.5893      1.00000
      8       2.1871      1.00000
      9       2.5973      1.00001
     10       4.6605     -0.00000
     11       4.8771     -0.00000
     12       7.1643     -0.00000
     13       7.6323     -0.00000
     14       9.7803      0.00000
     15       9.9902      0.00000
     16      10.4989      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6533      1.00000
      2      -3.7075      1.00000
      3      -2.3347      1.00000
      4      -1.9201      1.00000
      5      -1.0649      1.00000
      6      -0.5173      1.00000
      7       0.5893      1.00000
      8       2.1871      1.00000
      9       2.5973      1.00001
     10       4.6605     -0.00000
     11       4.8771     -0.00000
     12       7.1643     -0.00000
     13       7.6323     -0.00000
     14       9.7803      0.00000
     15       9.9904      0.00000
     16      10.5079      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6533      1.00000
      2      -3.7075      1.00000
      3      -2.3347      1.00000
      4      -1.9201      1.00000
      5      -1.0649      1.00000
      6      -0.5173      1.00000
      7       0.5893      1.00000
      8       2.1871      1.00000
      9       2.5973      1.00001
     10       4.6605     -0.00000
     11       4.8771     -0.00000
     12       7.1643     -0.00000
     13       7.6323     -0.00000
     14       9.7803      0.00000
     15       9.9899      0.00000
     16      10.5071      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1225      1.00000
      2      -9.1892      1.00000
      3      -7.8172      1.00000
      4      -5.9413      1.00000
      5      -3.4847      1.00000
      6      -0.7533      1.00000
      7       2.4993      1.00000
      8       5.3128     -0.00000
      9       5.9769     -0.00000
     10       8.4887     -0.00000
     11       8.5532     -0.00000
     12      11.0032      0.00000
     13      11.0385      0.00000
     14      11.5416      0.00000
     15      11.6921      0.00000
     16      12.5926      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1225      1.00000
      2      -9.1892      1.00000
      3      -7.8172      1.00000
      4      -5.9413      1.00000
      5      -3.4847      1.00000
      6      -0.7533      1.00000
      7       2.4993      1.00000
      8       5.3128     -0.00000
      9       5.9769     -0.00000
     10       8.4887     -0.00000
     11       8.5532     -0.00000
     12      11.0032      0.00000
     13      11.0385      0.00000
     14      11.5416      0.00000
     15      11.6922      0.00000
     16      12.5555      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1225      1.00000
      2      -9.1892      1.00000
      3      -7.8172      1.00000
      4      -5.9413      1.00000
      5      -3.4847      1.00000
      6      -0.7533      1.00000
      7       2.4993      1.00000
      8       5.3128     -0.00000
      9       5.9769     -0.00000
     10       8.4887     -0.00000
     11       8.5532     -0.00000
     12      11.0032      0.00000
     13      11.0385      0.00000
     14      11.5416      0.00000
     15      11.6926      0.00000
     16      12.5757      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1310      1.00000
      2      -8.1951      1.00000
      3      -6.8179      1.00000
      4      -4.9370      1.00000
      5      -2.4673      1.00000
      6       0.2368      1.00000
      7       3.4271      0.01165
      8       6.0043     -0.00000
      9       6.7267     -0.00000
     10       7.3059     -0.00000
     11       7.9217     -0.00000
     12       8.9726      0.00000
     13       9.1705      0.00000
     14       9.5896      0.00000
     15       9.8187      0.00000
     16      10.2648      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1310      1.00000
      2      -8.1951      1.00000
      3      -6.8179      1.00000
      4      -4.9370      1.00000
      5      -2.4673      1.00000
      6       0.2368      1.00000
      7       3.4271      0.01165
      8       6.0043     -0.00000
      9       6.7267     -0.00000
     10       7.3059     -0.00000
     11       7.9217     -0.00000
     12       8.9726      0.00000
     13       9.1705      0.00000
     14       9.5896      0.00000
     15       9.8187      0.00000
     16      10.2649      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1310      1.00000
      2      -8.1951      1.00000
      3      -6.8179      1.00000
      4      -4.9370      1.00000
      5      -2.4673      1.00000
      6       0.2368      1.00000
      7       3.4271      0.01165
      8       6.0043     -0.00000
      9       6.7267     -0.00000
     10       7.3059     -0.00000
     11       7.9217     -0.00000
     12       8.9726      0.00000
     13       9.1705      0.00000
     14       9.5896      0.00000
     15       9.8187      0.00000
     16      10.2650      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1310      1.00000
      2      -8.1951      1.00000
      3      -6.8179      1.00000
      4      -4.9370      1.00000
      5      -2.4673      1.00000
      6       0.2368      1.00000
      7       3.4271      0.01165
      8       6.0043     -0.00000
      9       6.7267     -0.00000
     10       7.3059     -0.00000
     11       7.9217     -0.00000
     12       8.9726      0.00000
     13       9.1705      0.00000
     14       9.5896      0.00000
     15       9.8187      0.00000
     16      10.2648      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1310      1.00000
      2      -8.1951      1.00000
      3      -6.8179      1.00000
      4      -4.9370      1.00000
      5      -2.4673      1.00000
      6       0.2368      1.00000
      7       3.4271      0.01165
      8       6.0043     -0.00000
      9       6.7267     -0.00000
     10       7.3059     -0.00000
     11       7.9217     -0.00000
     12       8.9726      0.00000
     13       9.1705      0.00000
     14       9.5896      0.00000
     15       9.8187      0.00000
     16      10.2651      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1310      1.00000
      2      -8.1951      1.00000
      3      -6.8179      1.00000
      4      -4.9370      1.00000
      5      -2.4673      1.00000
      6       0.2368      1.00000
      7       3.4271      0.01165
      8       6.0043     -0.00000
      9       6.7267     -0.00000
     10       7.3059     -0.00000
     11       7.9217     -0.00000
     12       8.9726      0.00000
     13       9.1705      0.00000
     14       9.5896      0.00000
     15       9.8187      0.00000
     16      10.2648      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6415      1.00000
      2      -6.7013      1.00000
      3      -5.3172      1.00000
      4      -3.4348      1.00000
      5      -0.9717      1.00000
      6       1.6264      1.00000
      7       3.2048      0.75449
      8       4.2276     -0.00000
      9       5.1270     -0.00000
     10       5.6146     -0.00000
     11       7.1763     -0.00000
     12       7.5064     -0.00000
     13       8.0416     -0.00000
     14       8.5112     -0.00000
     15       9.0354      0.00000
     16       9.6382      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6415      1.00000
      2      -6.7013      1.00000
      3      -5.3172      1.00000
      4      -3.4348      1.00000
      5      -0.9717      1.00000
      6       1.6264      1.00000
      7       3.2048      0.75448
      8       4.2276     -0.00000
      9       5.1270     -0.00000
     10       5.6146     -0.00000
     11       7.1763     -0.00000
     12       7.5064     -0.00000
     13       8.0416     -0.00000
     14       8.5112     -0.00000
     15       9.0354      0.00000
     16       9.6382      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6415      1.00000
      2      -6.7013      1.00000
      3      -5.3172      1.00000
      4      -3.4348      1.00000
      5      -0.9717      1.00000
      6       1.6264      1.00000
      7       3.2048      0.75448
      8       4.2276     -0.00000
      9       5.1270     -0.00000
     10       5.6146     -0.00000
     11       7.1763     -0.00000
     12       7.5064     -0.00000
     13       8.0416     -0.00000
     14       8.5112     -0.00000
     15       9.0354      0.00000
     16       9.6382      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6415      1.00000
      2      -6.7013      1.00000
      3      -5.3172      1.00000
      4      -3.4348      1.00000
      5      -0.9717      1.00000
      6       1.6264      1.00000
      7       3.2048      0.75449
      8       4.2276     -0.00000
      9       5.1270     -0.00000
     10       5.6146     -0.00000
     11       7.1763     -0.00000
     12       7.5064     -0.00000
     13       8.0416     -0.00000
     14       8.5112     -0.00000
     15       9.0354      0.00000
     16       9.6382      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6415      1.00000
      2      -6.7013      1.00000
      3      -5.3172      1.00000
      4      -3.4348      1.00000
      5      -0.9717      1.00000
      6       1.6264      1.00000
      7       3.2048      0.75448
      8       4.2276     -0.00000
      9       5.1270     -0.00000
     10       5.6146     -0.00000
     11       7.1763     -0.00000
     12       7.5064     -0.00000
     13       8.0416     -0.00000
     14       8.5112     -0.00000
     15       9.0354      0.00000
     16       9.6382      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6415      1.00000
      2      -6.7013      1.00000
      3      -5.3172      1.00000
      4      -3.4348      1.00000
      5      -0.9717      1.00000
      6       1.6264      1.00000
      7       3.2048      0.75448
      8       4.2276     -0.00000
      9       5.1270     -0.00000
     10       5.6146     -0.00000
     11       7.1763     -0.00000
     12       7.5064     -0.00000
     13       8.0416     -0.00000
     14       8.5112     -0.00000
     15       9.0354      0.00000
     16       9.6382      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6499      1.00000
      2      -4.7049      1.00000
      3      -3.3187      1.00000
      4      -1.4733      1.00000
      5      -0.2271      1.00000
      6       0.4733      1.00000
      7       1.3360      1.00000
      8       2.4206      1.00000
      9       3.7927     -0.00066
     10       4.1118     -0.00000
     11       6.2526     -0.00000
     12       6.7094     -0.00000
     13       7.7263     -0.00000
     14       8.4585     -0.00000
     15       8.9337      0.00000
     16       9.5928      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6499      1.00000
      2      -4.7049      1.00000
      3      -3.3187      1.00000
      4      -1.4733      1.00000
      5      -0.2271      1.00000
      6       0.4733      1.00000
      7       1.3360      1.00000
      8       2.4206      1.00000
      9       3.7927     -0.00066
     10       4.1118     -0.00000
     11       6.2526     -0.00000
     12       6.7094     -0.00000
     13       7.7263     -0.00000
     14       8.4585     -0.00000
     15       8.9392      0.00000
     16       9.6786      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6499      1.00000
      2      -4.7049      1.00000
      3      -3.3187      1.00000
      4      -1.4733      1.00000
      5      -0.2271      1.00000
      6       0.4733      1.00000
      7       1.3360      1.00000
      8       2.4206      1.00000
      9       3.7927     -0.00066
     10       4.1118     -0.00000
     11       6.2526     -0.00000
     12       6.7094     -0.00000
     13       7.7263     -0.00000
     14       8.4585     -0.00000
     15       8.9336      0.00000
     16       9.4011      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6499      1.00000
      2      -4.7049      1.00000
      3      -3.3187      1.00000
      4      -1.4733      1.00000
      5      -0.2271      1.00000
      6       0.4733      1.00000
      7       1.3360      1.00000
      8       2.4206      1.00000
      9       3.7927     -0.00066
     10       4.1118     -0.00000
     11       6.2526     -0.00000
     12       6.7094     -0.00000
     13       7.7263     -0.00000
     14       8.4585     -0.00000
     15       8.9336      0.00000
     16       9.4187      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6499      1.00000
      2      -4.7049      1.00000
      3      -3.3187      1.00000
      4      -1.4733      1.00000
      5      -0.2271      1.00000
      6       0.4733      1.00000
      7       1.3360      1.00000
      8       2.4206      1.00000
      9       3.7927     -0.00066
     10       4.1118     -0.00000
     11       6.2526     -0.00000
     12       6.7094     -0.00000
     13       7.7263     -0.00000
     14       8.4585     -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      -5.6499      1.00000
      2      -4.7049      1.00000
      3      -3.3187      1.00000
      4      -1.4733      1.00000
      5      -0.2271      1.00000
      6       0.4733      1.00000
      7       1.3360      1.00000
      8       2.4206      1.00000
      9       3.7927     -0.00066
     10       4.1118     -0.00000
     11       6.2526     -0.00000
     12       6.7094     -0.00000
     13       7.7263     -0.00000
     14       8.4585     -0.00000
     15       8.9336      0.00000
     16       9.4004      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1716      1.00000
      2      -3.1426      1.00000
      3      -2.2265      1.00000
      4      -2.2140      1.00000
      5      -1.0775      1.00000
      6      -0.6816      1.00000
      7       0.8413      1.00000
      8       1.6003      1.00000
      9       3.5866     -0.02347
     10       3.7351     -0.00236
     11       5.8347     -0.00000
     12       6.2194     -0.00000
     13       7.3969     -0.00000
     14       8.1801     -0.00000
     15       9.0020      0.00000
     16       9.2926      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1716      1.00000
      2      -3.1426      1.00000
      3      -2.2265      1.00000
      4      -2.2140      1.00000
      5      -1.0775      1.00000
      6      -0.6816      1.00000
      7       0.8413      1.00000
      8       1.6003      1.00000
      9       3.5866     -0.02347
     10       3.7351     -0.00236
     11       5.8347     -0.00000
     12       6.2194     -0.00000
     13       7.3969     -0.00000
     14       8.1800     -0.00000
     15       9.0020      0.00000
     16       9.2897      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1716      1.00000
      2      -3.1426      1.00000
      3      -2.2265      1.00000
      4      -2.2140      1.00000
      5      -1.0775      1.00000
      6      -0.6816      1.00000
      7       0.8413      1.00000
      8       1.6004      1.00000
      9       3.5866     -0.02347
     10       3.7351     -0.00236
     11       5.8347     -0.00000
     12       6.2194     -0.00000
     13       7.3969     -0.00000
     14       8.1801     -0.00000
     15       9.0020      0.00000
     16       9.2906      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8898      1.00000
      2      -6.9506      1.00000
      3      -5.5675      1.00000
      4      -3.6848      1.00000
      5      -1.2149      1.00000
      6       1.4363      1.00000
      7       4.3279     -0.00000
      8       5.4854     -0.00000
      9       5.8746     -0.00000
     10       6.4995     -0.00000
     11       6.7968     -0.00000
     12       7.3095     -0.00000
     13       7.7820     -0.00000
     14       7.8909     -0.00000
     15       8.0276     -0.00000
     16       9.4262      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8898      1.00000
      2      -6.9506      1.00000
      3      -5.5675      1.00000
      4      -3.6848      1.00000
      5      -1.2149      1.00000
      6       1.4363      1.00000
      7       4.3279     -0.00000
      8       5.4854     -0.00000
      9       5.8746     -0.00000
     10       6.4995     -0.00000
     11       6.7968     -0.00000
     12       7.3095     -0.00000
     13       7.7820     -0.00000
     14       7.8909     -0.00000
     15       8.0276     -0.00000
     16       9.4461      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8898      1.00000
      2      -6.9506      1.00000
      3      -5.5675      1.00000
      4      -3.6848      1.00000
      5      -1.2149      1.00000
      6       1.4363      1.00000
      7       4.3279     -0.00000
      8       5.4854     -0.00000
      9       5.8746     -0.00000
     10       6.4995     -0.00000
     11       6.7968     -0.00000
     12       7.3095     -0.00000
     13       7.7820     -0.00000
     14       7.8909     -0.00000
     15       8.0276     -0.00000
     16       9.4275      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1474      1.00000
      2      -5.2045      1.00000
      3      -3.8164      1.00000
      4      -1.9481      1.00000
      5       0.4341      1.00000
      6       1.9436      1.00000
      7       2.7849      1.00166
      8       3.5248     -0.03501
      9       4.4448     -0.00000
     10       4.6321     -0.00000
     11       5.5012     -0.00000
     12       6.0788     -0.00000
     13       6.6427     -0.00000
     14       7.1707     -0.00000
     15       8.4629     -0.00000
     16       8.8323      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1474      1.00000
      2      -5.2045      1.00000
      3      -3.8164      1.00000
      4      -1.9481      1.00000
      5       0.4341      1.00000
      6       1.9436      1.00000
      7       2.7849      1.00166
      8       3.5248     -0.03501
      9       4.4448     -0.00000
     10       4.6321     -0.00000
     11       5.5012     -0.00000
     12       6.0788     -0.00000
     13       6.6427     -0.00000
     14       7.1707     -0.00000
     15       8.4622     -0.00000
     16       8.8319      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1474      1.00000
      2      -5.2045      1.00000
      3      -3.8164      1.00000
      4      -1.9481      1.00000
      5       0.4341      1.00000
      6       1.9436      1.00000
      7       2.7849      1.00166
      8       3.5248     -0.03501
      9       4.4448     -0.00000
     10       4.6321     -0.00000
     11       5.5012     -0.00000
     12       6.0788     -0.00000
     13       6.6427     -0.00000
     14       7.1707     -0.00000
     15       8.4615     -0.00000
     16       8.8268      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1474      1.00000
      2      -5.2045      1.00000
      3      -3.8164      1.00000
      4      -1.9481      1.00000
      5       0.4341      1.00000
      6       1.9436      1.00000
      7       2.7849      1.00166
      8       3.5248     -0.03501
      9       4.4448     -0.00000
     10       4.6321     -0.00000
     11       5.5012     -0.00000
     12       6.0788     -0.00000
     13       6.6427     -0.00000
     14       7.1707     -0.00000
     15       8.4611     -0.00000
     16       8.8291      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1474      1.00000
      2      -5.2045      1.00000
      3      -3.8164      1.00000
      4      -1.9481      1.00000
      5       0.4341      1.00000
      6       1.9436      1.00000
      7       2.7849      1.00166
      8       3.5248     -0.03501
      9       4.4448     -0.00000
     10       4.6321     -0.00000
     11       5.5012     -0.00000
     12       6.0788     -0.00000
     13       6.6427     -0.00000
     14       7.1707     -0.00000
     15       8.4614     -0.00000
     16       8.8349      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1474      1.00000
      2      -5.2045      1.00000
      3      -3.8164      1.00000
      4      -1.9481      1.00000
      5       0.4341      1.00000
      6       1.9436      1.00000
      7       2.7849      1.00166
      8       3.5248     -0.03501
      9       4.4448     -0.00000
     10       4.6321     -0.00000
     11       5.5012     -0.00000
     12       6.0788     -0.00000
     13       6.6427     -0.00000
     14       7.1707     -0.00000
     15       8.4909     -0.00000
     16       8.8851      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9008      1.00000
      2      -2.9598      1.00000
      3      -1.5925      1.00000
      4      -1.1687      1.00000
      5      -0.3324      1.00000
      6       0.1998      1.00000
      7       1.3157      1.00000
      8       2.8115      1.00287
      9       3.1880      0.81141
     10       4.1120     -0.00000
     11       4.8265     -0.00000
     12       5.6178     -0.00000
     13       5.8908     -0.00000
     14       6.7865     -0.00000
     15       7.9210     -0.00000
     16       8.2957     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9008      1.00000
      2      -2.9598      1.00000
      3      -1.5925      1.00000
      4      -1.1687      1.00000
      5      -0.3324      1.00000
      6       0.1998      1.00000
      7       1.3157      1.00000
      8       2.8115      1.00287
      9       3.1880      0.81142
     10       4.1120     -0.00000
     11       4.8265     -0.00000
     12       5.6178     -0.00000
     13       5.8908     -0.00000
     14       6.7865     -0.00000
     15       7.9209     -0.00000
     16       8.3280     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9008      1.00000
      2      -2.9598      1.00000
      3      -1.5925      1.00000
      4      -1.1687      1.00000
      5      -0.3324      1.00000
      6       0.1998      1.00000
      7       1.3157      1.00000
      8       2.8115      1.00287
      9       3.1880      0.81141
     10       4.1120     -0.00000
     11       4.8265     -0.00000
     12       5.6178     -0.00000
     13       5.8908     -0.00000
     14       6.7865     -0.00000
     15       7.9209     -0.00000
     16       8.3520     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9008      1.00000
      2      -2.9598      1.00000
      3      -1.5925      1.00000
      4      -1.1687      1.00000
      5      -0.3324      1.00000
      6       0.1998      1.00000
      7       1.3157      1.00000
      8       2.8115      1.00287
      9       3.1880      0.81141
     10       4.1120     -0.00000
     11       4.8265     -0.00000
     12       5.6178     -0.00000
     13       5.8908     -0.00000
     14       6.7865     -0.00000
     15       7.9209     -0.00000
     16       8.3094     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9008      1.00000
      2      -2.9598      1.00000
      3      -1.5925      1.00000
      4      -1.1687      1.00000
      5      -0.3324      1.00000
      6       0.1998      1.00000
      7       1.3157      1.00000
      8       2.8115      1.00287
      9       3.1880      0.81141
     10       4.1120     -0.00000
     11       4.8265     -0.00000
     12       5.6178     -0.00000
     13       5.8908     -0.00000
     14       6.7865     -0.00000
     15       7.9209     -0.00000
     16       8.2879     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9008      1.00000
      2      -2.9598      1.00000
      3      -1.5925      1.00000
      4      -1.1687      1.00000
      5      -0.3324      1.00000
      6       0.1998      1.00000
      7       1.3157      1.00000
      8       2.8115      1.00287
      9       3.1880      0.81142
     10       4.1120     -0.00000
     11       4.8265     -0.00000
     12       5.6178     -0.00000
     13       5.8908     -0.00000
     14       6.7865     -0.00000
     15       7.9209     -0.00000
     16       8.3708     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1488      1.00000
      2      -3.2078      1.00000
      3      -1.8286      1.00000
      4      -0.0421      1.00000
      5       1.2436      1.00000
      6       1.2552      1.00000
      7       1.7573      1.00000
      8       2.1818      1.00000
      9       2.9220      1.01715
     10       3.4428     -0.00687
     11       4.2070     -0.00000
     12       5.3055     -0.00000
     13       5.3717     -0.00000
     14       6.0360     -0.00000
     15       7.8592     -0.00000
     16       7.9187     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1488      1.00000
      2      -3.2078      1.00000
      3      -1.8286      1.00000
      4      -0.0421      1.00000
      5       1.2436      1.00000
      6       1.2552      1.00000
      7       1.7573      1.00000
      8       2.1818      1.00000
      9       2.9220      1.01715
     10       3.4428     -0.00687
     11       4.2070     -0.00000
     12       5.3055     -0.00000
     13       5.3717     -0.00000
     14       6.0360     -0.00000
     15       7.8581     -0.00000
     16       7.9157     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1488      1.00000
      2      -3.2078      1.00000
      3      -1.8286      1.00000
      4      -0.0421      1.00000
      5       1.2436      1.00000
      6       1.2552      1.00000
      7       1.7573      1.00000
      8       2.1818      1.00000
      9       2.9220      1.01715
     10       3.4428     -0.00687
     11       4.2070     -0.00000
     12       5.3055     -0.00000
     13       5.3717     -0.00000
     14       6.0360     -0.00000
     15       7.8601     -0.00000
     16       7.9157     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6711      1.00000
      2      -1.6397      1.00000
      3      -0.7532      1.00000
      4      -0.7248      1.00000
      5       0.3723      1.00000
      6       0.7442      1.00000
      7       1.0437      1.00000
      8       1.7831      1.00000
      9       2.3348      1.00000
     10       2.5993      1.00001
     11       3.9181     -0.00002
     12       5.2059     -0.00000
     13       5.4271     -0.00000
     14       5.6174     -0.00000
     15       7.3056     -0.00000
     16       7.6307     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6711      1.00000
      2      -1.6397      1.00000
      3      -0.7532      1.00000
      4      -0.7248      1.00000
      5       0.3723      1.00000
      6       0.7442      1.00000
      7       1.0437      1.00000
      8       1.7831      1.00000
      9       2.3348      1.00000
     10       2.5993      1.00001
     11       3.9181     -0.00002
     12       5.2059     -0.00000
     13       5.4271     -0.00000
     14       5.6174     -0.00000
     15       7.3056     -0.00000
     16       7.6548     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6711      1.00000
      2      -1.6397      1.00000
      3      -0.7532      1.00000
      4      -0.7248      1.00000
      5       0.3723      1.00000
      6       0.7442      1.00000
      7       1.0437      1.00000
      8       1.7831      1.00000
      9       2.3348      1.00000
     10       2.5993      1.00001
     11       3.9181     -0.00002
     12       5.2059     -0.00000
     13       5.4271     -0.00000
     14       5.6174     -0.00000
     15       7.3056     -0.00000
     16       7.6387     -0.00000
 Fermi energy:         3.2684099264

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8657      1.00000
      2      -9.9342      1.00000
      3      -8.5661      1.00000
      4      -6.6953      1.00000
      5      -4.2534      1.00000
      6      -1.5045      1.00000
      7       1.7487      1.00000
      8       4.6696     -0.00000
      9       5.3571     -0.00000
     10       7.9092     -0.00000
     11       8.0032     -0.00000
     12      11.8876      0.00000
     13      12.2028      0.00000
     14      16.0781      0.00000
     15      16.0829      0.00000
     16      16.1915      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6180      1.00000
      2      -9.6859      1.00000
      3      -8.3165      1.00000
      4      -6.4439      1.00000
      5      -3.9967      1.00000
      6      -1.2536      1.00000
      7       2.0031      1.00000
      8       4.8876     -0.00000
      9       5.5648     -0.00000
     10       8.1088     -0.00000
     11       8.1988     -0.00000
     12      12.0261      0.00000
     13      12.3041      0.00000
     14      12.8415      0.00000
     15      13.6088      0.00000
     16      14.2254      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6180      1.00000
      2      -9.6859      1.00000
      3      -8.3165      1.00000
      4      -6.4439      1.00000
      5      -3.9967      1.00000
      6      -1.2536      1.00000
      7       2.0031      1.00000
      8       4.8876     -0.00000
      9       5.5648     -0.00000
     10       8.1088     -0.00000
     11       8.1988     -0.00000
     12      12.0261      0.00000
     13      12.3041      0.00000
     14      12.8415      0.00000
     15      13.6087      0.00000
     16      14.2002      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6180      1.00000
      2      -9.6859      1.00000
      3      -8.3165      1.00000
      4      -6.4439      1.00000
      5      -3.9967      1.00000
      6      -1.2536      1.00000
      7       2.0031      1.00000
      8       4.8876     -0.00000
      9       5.5648     -0.00000
     10       8.1088     -0.00000
     11       8.1988     -0.00000
     12      12.0261      0.00000
     13      12.3041      0.00000
     14      12.8415      0.00000
     15      13.6087      0.00000
     16      14.2065      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8747      1.00000
      2      -8.9408      1.00000
      3      -7.5675      1.00000
      4      -5.6900      1.00000
      5      -3.2294      1.00000
      6      -0.5044      1.00000
      7       2.7393      1.00059
      8       5.5124     -0.00000
      9       6.1788     -0.00000
     10       8.3961     -0.00000
     11       8.7449      0.00000
     12       9.2858      0.00000
     13       9.7389      0.00000
     14      10.8137      0.00000
     15      12.2885      0.00000
     16      12.6359      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8747      1.00000
      2      -8.9408      1.00000
      3      -7.5675      1.00000
      4      -5.6900      1.00000
      5      -3.2294      1.00000
      6      -0.5044      1.00000
      7       2.7393      1.00059
      8       5.5124     -0.00000
      9       6.1788     -0.00000
     10       8.3961     -0.00000
     11       8.7449      0.00000
     12       9.2858      0.00000
     13       9.7389      0.00000
     14      10.8137      0.00000
     15      12.2879      0.00000
     16      12.6298      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8747      1.00000
      2      -8.9408      1.00000
      3      -7.5675      1.00000
      4      -5.6900      1.00000
      5      -3.2294      1.00000
      6      -0.5044      1.00000
      7       2.7393      1.00059
      8       5.5124     -0.00000
      9       6.1788     -0.00000
     10       8.3961     -0.00000
     11       8.7449      0.00000
     12       9.2858      0.00000
     13       9.7389      0.00000
     14      10.8137      0.00000
     15      12.2880      0.00000
     16      12.6296      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6349      1.00000
      2      -7.6975      1.00000
      3      -6.3179      1.00000
      4      -4.4352      1.00000
      5      -1.9632      1.00000
      6       0.7185      1.00000
      7       3.7506     -0.00170
      8       5.0356     -0.00000
      9       5.9716     -0.00000
     10       6.7165     -0.00000
     11       7.1841     -0.00000
     12       7.3335     -0.00000
     13       8.8190      0.00000
     14       9.7189      0.00000
     15       9.9635      0.00000
     16      10.8701      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6349      1.00000
      2      -7.6975      1.00000
      3      -6.3179      1.00000
      4      -4.4352      1.00000
      5      -1.9632      1.00000
      6       0.7185      1.00000
      7       3.7506     -0.00170
      8       5.0356     -0.00000
      9       5.9716     -0.00000
     10       6.7165     -0.00000
     11       7.1841     -0.00000
     12       7.3335     -0.00000
     13       8.8190      0.00000
     14       9.7189      0.00000
     15       9.9635      0.00000
     16      10.8700      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6349      1.00000
      2      -7.6975      1.00000
      3      -6.3179      1.00000
      4      -4.4352      1.00000
      5      -1.9632      1.00000
      6       0.7185      1.00000
      7       3.7506     -0.00170
      8       5.0356     -0.00000
      9       5.9716     -0.00000
     10       6.7165     -0.00000
     11       7.1841     -0.00000
     12       7.3335     -0.00000
     13       8.8190      0.00000
     14       9.7189      0.00000
     15       9.9635      0.00000
     16      10.8700      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.8957      1.00000
      2      -5.9530      1.00000
      3      -4.5666      1.00000
      4      -2.6894      1.00000
      5      -0.2803      1.00000
      6       1.2171      1.00000
      7       2.1064      1.00000
      8       2.8688      1.00803
      9       3.7818     -0.00084
     10       5.4806     -0.00000
     11       5.7085     -0.00000
     12       7.7229     -0.00000
     13       8.1981     -0.00000
     14       8.6829     -0.00000
     15       9.9683      0.00000
     16      10.8817      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8957      1.00000
      2      -5.9530      1.00000
      3      -4.5666      1.00000
      4      -2.6894      1.00000
      5      -0.2803      1.00000
      6       1.2171      1.00000
      7       2.1064      1.00000
      8       2.8688      1.00803
      9       3.7818     -0.00084
     10       5.4806     -0.00000
     11       5.7085     -0.00000
     12       7.7229     -0.00000
     13       8.1981     -0.00000
     14       8.6829     -0.00000
     15       9.9683      0.00000
     16      10.9019      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8957      1.00000
      2      -5.9530      1.00000
      3      -4.5666      1.00000
      4      -2.6894      1.00000
      5      -0.2803      1.00000
      6       1.2171      1.00000
      7       2.1064      1.00000
      8       2.8688      1.00803
      9       3.7818     -0.00084
     10       5.4806     -0.00000
     11       5.7085     -0.00000
     12       7.7229     -0.00000
     13       8.1981     -0.00000
     14       8.6829     -0.00000
     15       9.9683      0.00000
     16      10.9409      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6533      1.00000
      2      -3.7075      1.00000
      3      -2.3347      1.00000
      4      -1.9201      1.00000
      5      -1.0649      1.00000
      6      -0.5173      1.00000
      7       0.5893      1.00000
      8       2.1871      1.00000
      9       2.5973      1.00001
     10       4.6605     -0.00000
     11       4.8771     -0.00000
     12       7.1643     -0.00000
     13       7.6323     -0.00000
     14       9.7803      0.00000
     15       9.9907      0.00000
     16      10.4988      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6533      1.00000
      2      -3.7075      1.00000
      3      -2.3347      1.00000
      4      -1.9201      1.00000
      5      -1.0649      1.00000
      6      -0.5173      1.00000
      7       0.5893      1.00000
      8       2.1871      1.00000
      9       2.5973      1.00001
     10       4.6605     -0.00000
     11       4.8771     -0.00000
     12       7.1643     -0.00000
     13       7.6323     -0.00000
     14       9.7806      0.00000
     15       9.9910      0.00000
     16      10.4418      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6533      1.00000
      2      -3.7075      1.00000
      3      -2.3347      1.00000
      4      -1.9201      1.00000
      5      -1.0649      1.00000
      6      -0.5173      1.00000
      7       0.5893      1.00000
      8       2.1871      1.00000
      9       2.5973      1.00001
     10       4.6605     -0.00000
     11       4.8771     -0.00000
     12       7.1643     -0.00000
     13       7.6323     -0.00000
     14       9.7803      0.00000
     15       9.9901      0.00000
     16      10.5025      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1225      1.00000
      2      -9.1892      1.00000
      3      -7.8172      1.00000
      4      -5.9413      1.00000
      5      -3.4847      1.00000
      6      -0.7533      1.00000
      7       2.4993      1.00000
      8       5.3128     -0.00000
      9       5.9769     -0.00000
     10       8.4887     -0.00000
     11       8.5532     -0.00000
     12      11.0032      0.00000
     13      11.0385      0.00000
     14      11.5416      0.00000
     15      11.6922      0.00000
     16      12.5601      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1225      1.00000
      2      -9.1892      1.00000
      3      -7.8172      1.00000
      4      -5.9413      1.00000
      5      -3.4847      1.00000
      6      -0.7533      1.00000
      7       2.4993      1.00000
      8       5.3128     -0.00000
      9       5.9769     -0.00000
     10       8.4887     -0.00000
     11       8.5532     -0.00000
     12      11.0032      0.00000
     13      11.0385      0.00000
     14      11.5416      0.00000
     15      11.6921      0.00000
     16      12.5714      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1225      1.00000
      2      -9.1892      1.00000
      3      -7.8172      1.00000
      4      -5.9413      1.00000
      5      -3.4847      1.00000
      6      -0.7533      1.00000
      7       2.4993      1.00000
      8       5.3128     -0.00000
      9       5.9769     -0.00000
     10       8.4887     -0.00000
     11       8.5532     -0.00000
     12      11.0032      0.00000
     13      11.0385      0.00000
     14      11.5416      0.00000
     15      11.6921      0.00000
     16      12.5436      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1310      1.00000
      2      -8.1951      1.00000
      3      -6.8179      1.00000
      4      -4.9370      1.00000
      5      -2.4673      1.00000
      6       0.2368      1.00000
      7       3.4271      0.01165
      8       6.0043     -0.00000
      9       6.7267     -0.00000
     10       7.3059     -0.00000
     11       7.9217     -0.00000
     12       8.9726      0.00000
     13       9.1705      0.00000
     14       9.5896      0.00000
     15       9.8187      0.00000
     16      10.2660      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1310      1.00000
      2      -8.1951      1.00000
      3      -6.8179      1.00000
      4      -4.9370      1.00000
      5      -2.4673      1.00000
      6       0.2368      1.00000
      7       3.4271      0.01165
      8       6.0043     -0.00000
      9       6.7267     -0.00000
     10       7.3059     -0.00000
     11       7.9217     -0.00000
     12       8.9726      0.00000
     13       9.1705      0.00000
     14       9.5896      0.00000
     15       9.8187      0.00000
     16      10.2660      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1310      1.00000
      2      -8.1951      1.00000
      3      -6.8179      1.00000
      4      -4.9370      1.00000
      5      -2.4673      1.00000
      6       0.2368      1.00000
      7       3.4271      0.01165
      8       6.0043     -0.00000
      9       6.7267     -0.00000
     10       7.3059     -0.00000
     11       7.9217     -0.00000
     12       8.9726      0.00000
     13       9.1705      0.00000
     14       9.5896      0.00000
     15       9.8187      0.00000
     16      10.2651      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1310      1.00000
      2      -8.1951      1.00000
      3      -6.8179      1.00000
      4      -4.9370      1.00000
      5      -2.4673      1.00000
      6       0.2368      1.00000
      7       3.4271      0.01165
      8       6.0043     -0.00000
      9       6.7267     -0.00000
     10       7.3059     -0.00000
     11       7.9217     -0.00000
     12       8.9726      0.00000
     13       9.1705      0.00000
     14       9.5896      0.00000
     15       9.8187      0.00000
     16      10.2649      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1310      1.00000
      2      -8.1951      1.00000
      3      -6.8179      1.00000
      4      -4.9370      1.00000
      5      -2.4673      1.00000
      6       0.2368      1.00000
      7       3.4271      0.01165
      8       6.0043     -0.00000
      9       6.7267     -0.00000
     10       7.3059     -0.00000
     11       7.9217     -0.00000
     12       8.9726      0.00000
     13       9.1705      0.00000
     14       9.5896      0.00000
     15       9.8187      0.00000
     16      10.2648      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1310      1.00000
      2      -8.1951      1.00000
      3      -6.8179      1.00000
      4      -4.9370      1.00000
      5      -2.4673      1.00000
      6       0.2368      1.00000
      7       3.4271      0.01165
      8       6.0043     -0.00000
      9       6.7267     -0.00000
     10       7.3059     -0.00000
     11       7.9217     -0.00000
     12       8.9726      0.00000
     13       9.1705      0.00000
     14       9.5896      0.00000
     15       9.8187      0.00000
     16      10.2649      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6415      1.00000
      2      -6.7013      1.00000
      3      -5.3172      1.00000
      4      -3.4348      1.00000
      5      -0.9717      1.00000
      6       1.6264      1.00000
      7       3.2048      0.75449
      8       4.2276     -0.00000
      9       5.1270     -0.00000
     10       5.6146     -0.00000
     11       7.1763     -0.00000
     12       7.5064     -0.00000
     13       8.0416     -0.00000
     14       8.5112     -0.00000
     15       9.0354      0.00000
     16       9.6382      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6415      1.00000
      2      -6.7013      1.00000
      3      -5.3172      1.00000
      4      -3.4348      1.00000
      5      -0.9717      1.00000
      6       1.6264      1.00000
      7       3.2048      0.75449
      8       4.2276     -0.00000
      9       5.1270     -0.00000
     10       5.6146     -0.00000
     11       7.1763     -0.00000
     12       7.5063     -0.00000
     13       8.0416     -0.00000
     14       8.5112     -0.00000
     15       9.0354      0.00000
     16       9.6383      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6415      1.00000
      2      -6.7013      1.00000
      3      -5.3172      1.00000
      4      -3.4348      1.00000
      5      -0.9717      1.00000
      6       1.6264      1.00000
      7       3.2048      0.75449
      8       4.2276     -0.00000
      9       5.1270     -0.00000
     10       5.6146     -0.00000
     11       7.1763     -0.00000
     12       7.5064     -0.00000
     13       8.0416     -0.00000
     14       8.5112     -0.00000
     15       9.0354      0.00000
     16       9.6382      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6415      1.00000
      2      -6.7013      1.00000
      3      -5.3172      1.00000
      4      -3.4348      1.00000
      5      -0.9717      1.00000
      6       1.6264      1.00000
      7       3.2048      0.75449
      8       4.2276     -0.00000
      9       5.1270     -0.00000
     10       5.6146     -0.00000
     11       7.1763     -0.00000
     12       7.5064     -0.00000
     13       8.0416     -0.00000
     14       8.5112     -0.00000
     15       9.0354      0.00000
     16       9.6382      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6415      1.00000
      2      -6.7013      1.00000
      3      -5.3172      1.00000
      4      -3.4348      1.00000
      5      -0.9717      1.00000
      6       1.6264      1.00000
      7       3.2048      0.75449
      8       4.2276     -0.00000
      9       5.1270     -0.00000
     10       5.6146     -0.00000
     11       7.1763     -0.00000
     12       7.5064     -0.00000
     13       8.0416     -0.00000
     14       8.5112     -0.00000
     15       9.0354      0.00000
     16       9.6382      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6415      1.00000
      2      -6.7013      1.00000
      3      -5.3172      1.00000
      4      -3.4348      1.00000
      5      -0.9717      1.00000
      6       1.6264      1.00000
      7       3.2048      0.75448
      8       4.2276     -0.00000
      9       5.1270     -0.00000
     10       5.6146     -0.00000
     11       7.1763     -0.00000
     12       7.5063     -0.00000
     13       8.0416     -0.00000
     14       8.5112     -0.00000
     15       9.0354      0.00000
     16       9.6383      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6499      1.00000
      2      -4.7049      1.00000
      3      -3.3187      1.00000
      4      -1.4733      1.00000
      5      -0.2271      1.00000
      6       0.4733      1.00000
      7       1.3360      1.00000
      8       2.4206      1.00000
      9       3.7927     -0.00066
     10       4.1118     -0.00000
     11       6.2526     -0.00000
     12       6.7094     -0.00000
     13       7.7263     -0.00000
     14       8.4585     -0.00000
     15       8.9336      0.00000
     16       9.4061      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6499      1.00000
      2      -4.7049      1.00000
      3      -3.3187      1.00000
      4      -1.4733      1.00000
      5      -0.2271      1.00000
      6       0.4733      1.00000
      7       1.3360      1.00000
      8       2.4206      1.00000
      9       3.7927     -0.00066
     10       4.1118     -0.00000
     11       6.2526     -0.00000
     12       6.7094     -0.00000
     13       7.7263     -0.00000
     14       8.4585     -0.00000
     15       8.9337      0.00000
     16       9.6120      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6499      1.00000
      2      -4.7049      1.00000
      3      -3.3187      1.00000
      4      -1.4733      1.00000
      5      -0.2271      1.00000
      6       0.4733      1.00000
      7       1.3360      1.00000
      8       2.4206      1.00000
      9       3.7927     -0.00066
     10       4.1118     -0.00000
     11       6.2526     -0.00000
     12       6.7094     -0.00000
     13       7.7263     -0.00000
     14       8.4585     -0.00000
     15       8.9336      0.00000
     16       9.4010      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6499      1.00000
      2      -4.7049      1.00000
      3      -3.3187      1.00000
      4      -1.4733      1.00000
      5      -0.2271      1.00000
      6       0.4733      1.00000
      7       1.3360      1.00000
      8       2.4206      1.00000
      9       3.7927     -0.00066
     10       4.1118     -0.00000
     11       6.2526     -0.00000
     12       6.7094     -0.00000
     13       7.7263     -0.00000
     14       8.4585     -0.00000
     15       8.9336      0.00000
     16       9.4004      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6499      1.00000
      2      -4.7049      1.00000
      3      -3.3187      1.00000
      4      -1.4733      1.00000
      5      -0.2271      1.00000
      6       0.4733      1.00000
      7       1.3360      1.00000
      8       2.4206      1.00000
      9       3.7927     -0.00066
     10       4.1118     -0.00000
     11       6.2526     -0.00000
     12       6.7094     -0.00000
     13       7.7263     -0.00000
     14       8.4585     -0.00000
     15       8.9336      0.00000
     16       9.4050      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6499      1.00000
      2      -4.7049      1.00000
      3      -3.3187      1.00000
      4      -1.4733      1.00000
      5      -0.2271      1.00000
      6       0.4733      1.00000
      7       1.3360      1.00000
      8       2.4206      1.00000
      9       3.7927     -0.00066
     10       4.1118     -0.00000
     11       6.2526     -0.00000
     12       6.7094     -0.00000
     13       7.7263     -0.00000
     14       8.4585     -0.00000
     15       8.9336      0.00000
     16       9.5829      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1716      1.00000
      2      -3.1426      1.00000
      3      -2.2265      1.00000
      4      -2.2140      1.00000
      5      -1.0775      1.00000
      6      -0.6816      1.00000
      7       0.8413      1.00000
      8       1.6003      1.00000
      9       3.5866     -0.02347
     10       3.7351     -0.00236
     11       5.8347     -0.00000
     12       6.2194     -0.00000
     13       7.3969     -0.00000
     14       8.1801     -0.00000
     15       9.0020      0.00000
     16       9.2899      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1716      1.00000
      2      -3.1426      1.00000
      3      -2.2265      1.00000
      4      -2.2140      1.00000
      5      -1.0775      1.00000
      6      -0.6816      1.00000
      7       0.8413      1.00000
      8       1.6003      1.00000
      9       3.5866     -0.02347
     10       3.7351     -0.00236
     11       5.8347     -0.00000
     12       6.2194     -0.00000
     13       7.3969     -0.00000
     14       8.1800     -0.00000
     15       9.0020      0.00000
     16       9.2899      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1716      1.00000
      2      -3.1426      1.00000
      3      -2.2265      1.00000
      4      -2.2140      1.00000
      5      -1.0775      1.00000
      6      -0.6816      1.00000
      7       0.8413      1.00000
      8       1.6003      1.00000
      9       3.5866     -0.02347
     10       3.7351     -0.00236
     11       5.8347     -0.00000
     12       6.2194     -0.00000
     13       7.3969     -0.00000
     14       8.1801     -0.00000
     15       9.0020      0.00000
     16       9.2897      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8898      1.00000
      2      -6.9506      1.00000
      3      -5.5675      1.00000
      4      -3.6848      1.00000
      5      -1.2149      1.00000
      6       1.4363      1.00000
      7       4.3279     -0.00000
      8       5.4854     -0.00000
      9       5.8746     -0.00000
     10       6.4995     -0.00000
     11       6.7968     -0.00000
     12       7.3095     -0.00000
     13       7.7820     -0.00000
     14       7.8909     -0.00000
     15       8.0276     -0.00000
     16       9.5494      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8898      1.00000
      2      -6.9506      1.00000
      3      -5.5675      1.00000
      4      -3.6848      1.00000
      5      -1.2149      1.00000
      6       1.4363      1.00000
      7       4.3279     -0.00000
      8       5.4854     -0.00000
      9       5.8746     -0.00000
     10       6.4995     -0.00000
     11       6.7968     -0.00000
     12       7.3095     -0.00000
     13       7.7820     -0.00000
     14       7.8909     -0.00000
     15       8.0276     -0.00000
     16       9.5187      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8898      1.00000
      2      -6.9506      1.00000
      3      -5.5675      1.00000
      4      -3.6848      1.00000
      5      -1.2149      1.00000
      6       1.4363      1.00000
      7       4.3279     -0.00000
      8       5.4854     -0.00000
      9       5.8746     -0.00000
     10       6.4995     -0.00000
     11       6.7968     -0.00000
     12       7.3095     -0.00000
     13       7.7820     -0.00000
     14       7.8909     -0.00000
     15       8.0276     -0.00000
     16       9.4279      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1474      1.00000
      2      -5.2045      1.00000
      3      -3.8164      1.00000
      4      -1.9481      1.00000
      5       0.4341      1.00000
      6       1.9436      1.00000
      7       2.7849      1.00166
      8       3.5248     -0.03501
      9       4.4448     -0.00000
     10       4.6321     -0.00000
     11       5.5012     -0.00000
     12       6.0788     -0.00000
     13       6.6427     -0.00000
     14       7.1707     -0.00000
     15       8.4613     -0.00000
     16       8.8285      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1474      1.00000
      2      -5.2045      1.00000
      3      -3.8164      1.00000
      4      -1.9481      1.00000
      5       0.4341      1.00000
      6       1.9436      1.00000
      7       2.7849      1.00166
      8       3.5248     -0.03501
      9       4.4448     -0.00000
     10       4.6321     -0.00000
     11       5.5012     -0.00000
     12       6.0788     -0.00000
     13       6.6427     -0.00000
     14       7.1707     -0.00000
     15       8.4667     -0.00000
     16       8.8446      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1474      1.00000
      2      -5.2045      1.00000
      3      -3.8164      1.00000
      4      -1.9481      1.00000
      5       0.4341      1.00000
      6       1.9436      1.00000
      7       2.7849      1.00166
      8       3.5248     -0.03501
      9       4.4448     -0.00000
     10       4.6321     -0.00000
     11       5.5012     -0.00000
     12       6.0788     -0.00000
     13       6.6427     -0.00000
     14       7.1707     -0.00000
     15       8.4647     -0.00000
     16       8.8408      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1474      1.00000
      2      -5.2045      1.00000
      3      -3.8164      1.00000
      4      -1.9481      1.00000
      5       0.4341      1.00000
      6       1.9436      1.00000
      7       2.7849      1.00166
      8       3.5248     -0.03501
      9       4.4448     -0.00000
     10       4.6321     -0.00000
     11       5.5012     -0.00000
     12       6.0788     -0.00000
     13       6.6427     -0.00000
     14       7.1707     -0.00000
     15       8.4614     -0.00000
     16       8.8276      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1474      1.00000
      2      -5.2045      1.00000
      3      -3.8164      1.00000
      4      -1.9481      1.00000
      5       0.4341      1.00000
      6       1.9436      1.00000
      7       2.7849      1.00166
      8       3.5248     -0.03501
      9       4.4448     -0.00000
     10       4.6321     -0.00000
     11       5.5012     -0.00000
     12       6.0788     -0.00000
     13       6.6427     -0.00000
     14       7.1707     -0.00000
     15       8.4622     -0.00000
     16       8.9026      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1474      1.00000
      2      -5.2045      1.00000
      3      -3.8164      1.00000
      4      -1.9481      1.00000
      5       0.4341      1.00000
      6       1.9436      1.00000
      7       2.7849      1.00166
      8       3.5248     -0.03501
      9       4.4448     -0.00000
     10       4.6321     -0.00000
     11       5.5012     -0.00000
     12       6.0788     -0.00000
     13       6.6427     -0.00000
     14       7.1707     -0.00000
     15       8.4614     -0.00000
     16       8.8276      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9008      1.00000
      2      -2.9598      1.00000
      3      -1.5925      1.00000
      4      -1.1687      1.00000
      5      -0.3324      1.00000
      6       0.1998      1.00000
      7       1.3157      1.00000
      8       2.8115      1.00287
      9       3.1880      0.81142
     10       4.1120     -0.00000
     11       4.8265     -0.00000
     12       5.6178     -0.00000
     13       5.8908     -0.00000
     14       6.7865     -0.00000
     15       7.9208     -0.00000
     16       8.2906     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9008      1.00000
      2      -2.9598      1.00000
      3      -1.5925      1.00000
      4      -1.1687      1.00000
      5      -0.3324      1.00000
      6       0.1998      1.00000
      7       1.3157      1.00000
      8       2.8115      1.00287
      9       3.1880      0.81142
     10       4.1120     -0.00000
     11       4.8265     -0.00000
     12       5.6178     -0.00000
     13       5.8908     -0.00000
     14       6.7865     -0.00000
     15       7.9208     -0.00000
     16       8.3197     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9008      1.00000
      2      -2.9598      1.00000
      3      -1.5925      1.00000
      4      -1.1687      1.00000
      5      -0.3324      1.00000
      6       0.1998      1.00000
      7       1.3157      1.00000
      8       2.8115      1.00287
      9       3.1880      0.81141
     10       4.1120     -0.00000
     11       4.8265     -0.00000
     12       5.6178     -0.00000
     13       5.8908     -0.00000
     14       6.7865     -0.00000
     15       7.9208     -0.00000
     16       8.2949     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9008      1.00000
      2      -2.9598      1.00000
      3      -1.5925      1.00000
      4      -1.1687      1.00000
      5      -0.3324      1.00000
      6       0.1998      1.00000
      7       1.3157      1.00000
      8       2.8115      1.00287
      9       3.1880      0.81142
     10       4.1120     -0.00000
     11       4.8265     -0.00000
     12       5.6178     -0.00000
     13       5.8908     -0.00000
     14       6.7865     -0.00000
     15       7.9209     -0.00000
     16       8.3735     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9008      1.00000
      2      -2.9598      1.00000
      3      -1.5925      1.00000
      4      -1.1687      1.00000
      5      -0.3324      1.00000
      6       0.1998      1.00000
      7       1.3157      1.00000
      8       2.8115      1.00287
      9       3.1880      0.81141
     10       4.1120     -0.00000
     11       4.8265     -0.00000
     12       5.6178     -0.00000
     13       5.8908     -0.00000
     14       6.7865     -0.00000
     15       7.9209     -0.00000
     16       8.3266     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9008      1.00000
      2      -2.9598      1.00000
      3      -1.5925      1.00000
      4      -1.1687      1.00000
      5      -0.3324      1.00000
      6       0.1998      1.00000
      7       1.3157      1.00000
      8       2.8115      1.00287
      9       3.1880      0.81142
     10       4.1120     -0.00000
     11       4.8265     -0.00000
     12       5.6178     -0.00000
     13       5.8908     -0.00000
     14       6.7865     -0.00000
     15       7.9215     -0.00000
     16       8.3241     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1488      1.00000
      2      -3.2078      1.00000
      3      -1.8286      1.00000
      4      -0.0421      1.00000
      5       1.2436      1.00000
      6       1.2552      1.00000
      7       1.7573      1.00000
      8       2.1818      1.00000
      9       2.9220      1.01715
     10       3.4428     -0.00687
     11       4.2070     -0.00000
     12       5.3055     -0.00000
     13       5.3717     -0.00000
     14       6.0360     -0.00000
     15       7.8601     -0.00000
     16       7.9169     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1488      1.00000
      2      -3.2078      1.00000
      3      -1.8286      1.00000
      4      -0.0421      1.00000
      5       1.2436      1.00000
      6       1.2552      1.00000
      7       1.7573      1.00000
      8       2.1818      1.00000
      9       2.9220      1.01715
     10       3.4428     -0.00687
     11       4.2070     -0.00000
     12       5.3055     -0.00000
     13       5.3717     -0.00000
     14       6.0360     -0.00000
     15       7.8566     -0.00000
     16       7.9158     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1488      1.00000
      2      -3.2078      1.00000
      3      -1.8286      1.00000
      4      -0.0421      1.00000
      5       1.2436      1.00000
      6       1.2552      1.00000
      7       1.7573      1.00000
      8       2.1818      1.00000
      9       2.9220      1.01715
     10       3.4428     -0.00687
     11       4.2070     -0.00000
     12       5.3055     -0.00000
     13       5.3717     -0.00000
     14       6.0360     -0.00000
     15       7.8592     -0.00000
     16       7.9157     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6711      1.00000
      2      -1.6397      1.00000
      3      -0.7532      1.00000
      4      -0.7248      1.00000
      5       0.3723      1.00000
      6       0.7442      1.00000
      7       1.0437      1.00000
      8       1.7831      1.00000
      9       2.3348      1.00000
     10       2.5993      1.00001
     11       3.9181     -0.00002
     12       5.2059     -0.00000
     13       5.4271     -0.00000
     14       5.6174     -0.00000
     15       7.3056     -0.00000
     16       7.6432     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6711      1.00000
      2      -1.6397      1.00000
      3      -0.7532      1.00000
      4      -0.7248      1.00000
      5       0.3723      1.00000
      6       0.7442      1.00000
      7       1.0437      1.00000
      8       1.7831      1.00000
      9       2.3348      1.00000
     10       2.5993      1.00001
     11       3.9181     -0.00002
     12       5.2059     -0.00000
     13       5.4271     -0.00000
     14       5.6174     -0.00000
     15       7.3056     -0.00000
     16       7.6308     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6711      1.00000
      2      -1.6397      1.00000
      3      -0.7532      1.00000
      4      -0.7248      1.00000
      5       0.3723      1.00000
      6       0.7442      1.00000
      7       1.0437      1.00000
      8       1.7831      1.00000
      9       2.3348      1.00000
     10       2.5993      1.00001
     11       3.9181     -0.00002
     12       5.2059     -0.00000
     13       5.4271     -0.00000
     14       5.6174     -0.00000
     15       7.3056     -0.00000
     16       7.6343     -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
116.320 -62.127  -0.000  -0.067  -0.000   0.000  -0.025   0.000
-62.127  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
 -0.067   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      0.0012: real time      0.0012
    FORHF :  cpu time    198.3024: real time    199.0101
    FORNL :  cpu time      0.2589: real time      0.2609
    FORCOR:  cpu time      1.2567: real time      1.2598
    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
 -----------------------------------------------------------------------------------------------
   -.232E-05 0.281E-06 0.183E+03   0.505E-13 0.258E-13 -.182E+03   0.231E-05 -.108E-05 -.124E+01
   0.234E-05 -.113E-05 0.914E+02   -.459E-14 0.393E-14 -.916E+02   -.292E-05 0.150E-05 0.355E+00
   -.202E-05 -.111E-05 0.246E+00   -.145E-12 -.837E-13 -.161E+00   0.226E-05 0.140E-05 -.186E+00
   -.990E-06 0.159E-05 -.930E+02   0.145E-12 0.822E-13 0.929E+02   0.391E-06 -.114E-05 0.562E-01
   0.106E-05 0.110E-05 -.182E+03   -.415E-13 -.248E-13 0.181E+03   -.529E-06 -.192E-05 0.986E+00
 -----------------------------------------------------------------------------------------------
   -.327E-05 0.758E-07 0.180E-01   0.439E-14 0.346E-14 0.000E+00   0.151E-05 -.123E-05 -.283E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000000     -0.000001     -0.087564
      0.00000      0.00000      2.33311        -0.000000      0.000001      0.187336
      1.42873      0.82488      4.66621         0.000000      0.000000     -0.093755
      2.85746      1.64976      6.96540        -0.000000      0.000001     -0.003706
      0.00000      0.00000      9.34616         0.000000     -0.000001     -0.002311
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000001     -0.010533


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88670356 eV

  energy  without entropy=      -13.88616418  energy(sigma->0) =      -13.88652376
 
 d Force = 0.4980579E-05[ 0.254E-05, 0.742E-05]  d Energy = 0.1830221E-04-0.133E-04
 d Force =-0.1918465E+00[-0.192E+00,-0.192E+00]  d Ewald  =-0.1918465E+00 0.425E-09


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


    POTLOK:  cpu time      1.2552: real time      1.2582


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


 Quasi-Newton relaxation of ions (Broydens 2nd method)
  g(Force)  = 0.920E-06   g(Stress)= 0.000E+00

 retain information from N=  1 steps
 eigenvalues of (default step * inverse Hessian matrix)
  average eigenvalue of G=   3.1864
 eigenvalue spectrum of G is  3.1864


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time   2797.8737: real time   2808.6014
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    63877. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2581. kBytes
   fftplans  :       4459. kBytes
   grid      :       3201. kBytes
   one-center:         12. kBytes
   HF        :          4. kBytes
   nonlr-proj:       4975. kBytes
   wavefun   :      15552. kBytes
   fock_wrk  :       3093. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    52721.488
                            User time (sec):    48478.548
                          System time (sec):     4242.941
                         Elapsed time (sec):    52923.848
  
                   Maximum memory used (kb):      285688.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       584465
                          Major page faults:            1
                 Voluntary context switches:          900
