 vasp.6.3.2 27Jun22 (build Jan 30 2023 11:23:05) complex                        
  
 executed on             LinuxIFC date 2023.02.14  17:26:43
 running on   16 total cores
 distrk:  each k-point on   16 cores,    1 groups
 distr:  one band on NCORE=   4 cores,    4 groups


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


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

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

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

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


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


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

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


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

                                     Primitive cell                                     

  volume of cell :     136.7027

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569

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

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

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

 
 
 KPOINTS: Automatic Mesh                          

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

 Generating k-lattice:

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

  Length of vectors
     0.036736397  0.036736397  0.051726569

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

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


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




 Dimension of arrays:
   k-points           NKPTS =     61   k-points in BZ     NKDIM =    121   number of bands    NBANDS=     16
   number of dos      NEDOS =    301   number of ions     NIONS =      5
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  50400
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  14547
   dimension x,y,z NGX =    20 NGY =   20 NGZ =  126
   dimension x,y,z NGXF=    40 NGYF=   40 NGZF=  252
   support grid    NGXF=    40 NGYF=   40 NGZF=  252
   ions per type =               5
   NGX,Y,Z   is equivalent  to a cutoff of  11.64, 11.64, 10.84 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  23.27, 23.27, 21.67 a.u.

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

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

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

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

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

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

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

   TIME   =   0.20     timestep for ELM

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


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

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

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

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



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


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


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


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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


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

  length of vectors

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


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


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

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

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


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


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

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

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

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

 total amount of memory used by VASP MPI-rank0    53293. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2581. kBytes
   fftplans  :       1672. kBytes
   grid      :       3201. kBytes
   one-center:         12. kBytes
   HF        :          4. kBytes
   nonlr-proj:        271. kBytes
   wavefun   :      15552. kBytes
 
     INWAV:  cpu time      0.4540: real time      0.4553
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ = 63
  (NGX  = 40   NGY  = 40   NGZ  =252)
  gives a total of   5103 points

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


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


 Maximum index for augmentation-charges         1164 (set IRDMAX)


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


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

    FEWALD:  cpu time      0.0014: real time      0.0014


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


vdW kernel read from vdw_kernel.bindat
  0.0000  0.2424  0.5071  0.7962  1.1119  1.4567  1.8333  2.2446  2.6937  3.1842
  3.7199  4.3049  4.9438  5.6415  6.4036  7.2358  8.1446  9.1372 10.2212 11.4050
 12.6979 14.1099 15.6519 17.3360 19.1751 21.1837 23.3773 25.7729 28.3892 31.2465
 34.3669 37.7748 41.4965 45.5611 50.0000
 
    POTLOK:  cpu time      0.8045: real time      0.8072
    SETDIJ:  cpu time      0.7691: real time      0.7705
    TRIAL :  cpu time    267.3440: real time    268.3890
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0847: real time      0.0851
    --------------------------------------------
      LOOP:  cpu time    269.0071: real time    270.0903

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1289213E+02  (-0.1546277E+00)
 number of electron      15.0000000 magnetization       0.0000094
 augmentation part       -0.2095070 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.14695612
  -exchange      EXHF   =        33.28644944
  -V(xc)+E(xc)   XCENC  =       -83.63513477
  PAW double counting   =       430.29847018     -329.36487801
  entropy T*S    EENTRO =        -0.00403862
  eigenvalues    EBANDS =       -33.52513048
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -12.89212932 eV

  energy without entropy =      -12.88809070  energy(sigma->0) =      -12.89078312
  exchange ACFDT corr.  =        -0.00659150  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4312: real time      0.4329
    SETDIJ:  cpu time      0.7663: real time      0.7679
    TRIAL :  cpu time    264.3562: real time    265.3766
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0846: real time      0.0849
    --------------------------------------------
      LOOP:  cpu time    265.6403: real time    266.6643

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1428877E+00  (-0.1926330E+00)
 number of electron      15.0000000 magnetization       0.0000062
 augmentation part       -0.1816555 magnetization      -0.0000082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.77095406
  -exchange      EXHF   =        33.29167105
  -V(xc)+E(xc)   XCENC  =       -83.60937817
  PAW double counting   =       635.62013591     -534.66767611
  entropy T*S    EENTRO =        -0.00435254
  eigenvalues    EBANDS =       -34.09360615
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.03501699 eV

  energy without entropy =      -13.03066444  energy(sigma->0) =      -13.03356614
  exchange ACFDT corr.  =        -0.00657812  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4276: real time      0.4290
    SETDIJ:  cpu time      0.7649: real time      0.7664
    TRIAL :  cpu time    264.7586: real time    265.7734
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0847: real time      0.0850
    --------------------------------------------
      LOOP:  cpu time    266.0377: real time    267.0557

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1731325E+00  (-0.1737049E+00)
 number of electron      15.0000000 magnetization       0.0000015
 augmentation part       -0.1529088 magnetization      -0.0000161

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.51089415
  -exchange      EXHF   =        33.30247356
  -V(xc)+E(xc)   XCENC  =       -83.57475850
  PAW double counting   =      1240.35247313    -1139.37646937
  entropy T*S    EENTRO =        -0.00460445
  eigenvalues    EBANDS =       -34.59545074
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.20814945 eV

  energy without entropy =      -13.20354500  energy(sigma->0) =      -13.20661463
  exchange ACFDT corr.  =        -0.00658421  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4248: real time      0.4262
    SETDIJ:  cpu time      0.7703: real time      0.7716
    TRIAL :  cpu time    264.1475: real time    265.2812
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0860: real time      0.0864
    --------------------------------------------
      LOOP:  cpu time    265.4308: real time    266.5675

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1554620E+00  (-0.1444129E+00)
 number of electron      15.0000000 magnetization      -0.0000045
 augmentation part       -0.1266993 magnetization      -0.0000226

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.48580775
  -exchange      EXHF   =        33.31666815
  -V(xc)+E(xc)   XCENC  =       -83.54343888
  PAW double counting   =      2641.22473468    -2540.22968286
  entropy T*S    EENTRO =        -0.00475269
  eigenvalues    EBANDS =       -34.84030951
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.36361146 eV

  energy without entropy =      -13.35885878  energy(sigma->0) =      -13.36202723
  exchange ACFDT corr.  =        -0.00652022  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4249: real time      0.4266
    SETDIJ:  cpu time      0.7651: real time      0.7667
    TRIAL :  cpu time    263.8984: real time    264.8974
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0869: real time      0.0872
    --------------------------------------------
      LOOP:  cpu time    265.1774: real time    266.1800

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1306647E+00  (-0.1199428E+00)
 number of electron      15.0000000 magnetization      -0.0000118
 augmentation part       -0.1039723 magnetization      -0.0000251

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.61603043
  -exchange      EXHF   =        33.33011521
  -V(xc)+E(xc)   XCENC  =       -83.52249629
  PAW double counting   =      5303.94590925    -5202.94109402
  entropy T*S    EENTRO =        -0.00479925
  eigenvalues    EBANDS =       -34.88475637
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.49427618 eV

  energy without entropy =      -13.48947693  energy(sigma->0) =      -13.49267643
  exchange ACFDT corr.  =        -0.00636189  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4242: real time      0.4256
    SETDIJ:  cpu time      0.7652: real time      0.7667
    TRIAL :  cpu time    264.6681: real time    265.6441
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0879: real time      0.0882
    --------------------------------------------
      LOOP:  cpu time    265.9475: real time    266.9268

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1092049E+00  (-0.9795241E-01)
 number of electron      15.0000000 magnetization      -0.0000201
 augmentation part       -0.0843172 magnetization      -0.0000219

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.78768043
  -exchange      EXHF   =        33.33908507
  -V(xc)+E(xc)   XCENC  =       -83.51348601
  PAW double counting   =      9620.73450363    -9519.72955683
  entropy T*S    EENTRO =        -0.00477152
  eigenvalues    EBANDS =       -34.84037639
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.60348105 eV

  energy without entropy =      -13.59870953  energy(sigma->0) =      -13.60189054
  exchange ACFDT corr.  =        -0.00620189  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4238: real time      0.4252
    SETDIJ:  cpu time      0.7651: real time      0.7664
    TRIAL :  cpu time    255.2156: real time    256.1593
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0872: real time      0.0875
    --------------------------------------------
      LOOP:  cpu time    256.4938: real time    257.4406

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8859347E-01  (-0.7596867E-01)
 number of electron      15.0000000 magnetization      -0.0000287
 augmentation part       -0.0669374 magnetization      -0.0000137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.91619357
  -exchange      EXHF   =        33.34223154
  -V(xc)+E(xc)   XCENC  =       -83.51365352
  PAW double counting   =     15864.17210931   -15763.17401673
  entropy T*S    EENTRO =        -0.00470328
  eigenvalues    EBANDS =       -34.79660919
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.69207452 eV

  energy without entropy =      -13.68737124  energy(sigma->0) =      -13.69050676
  exchange ACFDT corr.  =        -0.00602760  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4211: real time      0.4226
    SETDIJ:  cpu time      0.7657: real time      0.7670
    TRIAL :  cpu time    255.0912: real time    256.0539
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0845: real time      0.0848
    --------------------------------------------
      LOOP:  cpu time    256.3646: real time    257.3304

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6778834E-01  (-0.5536702E-01)
 number of electron      15.0000000 magnetization      -0.0000374
 augmentation part       -0.0512903 magnetization      -0.0000040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -704.96961086
  -exchange      EXHF   =        33.34088936
  -V(xc)+E(xc)   XCENC  =       -83.51822834
  PAW double counting   =     24208.36743581   -24107.37930654
  entropy T*S    EENTRO =        -0.00461679
  eigenvalues    EBANDS =       -34.79516817
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.75986286 eV

  energy without entropy =      -13.75524607  energy(sigma->0) =      -13.75832393
  exchange ACFDT corr.  =        -0.00585940  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4215: real time      0.4229
    SETDIJ:  cpu time      0.7659: real time      0.7674
    TRIAL :  cpu time    255.0733: real time    256.0307
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0888: real time      0.0891
    --------------------------------------------
      LOOP:  cpu time    256.3516: real time    257.3123

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4870325E-01  (-0.3791165E-01)
 number of electron      15.0000000 magnetization      -0.0000456
 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   =      -704.97575179
  -exchange      EXHF   =        33.33779641
  -V(xc)+E(xc)   XCENC  =       -83.52290514
  PAW double counting   =     34679.54156933   -34578.56277402
  entropy T*S    EENTRO =        -0.00451980
  eigenvalues    EBANDS =       -34.82071326
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.80856611 eV

  energy without entropy =      -13.80404631  energy(sigma->0) =      -13.80705951
  exchange ACFDT corr.  =        -0.00570546  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4216: real time      0.4230
    SETDIJ:  cpu time      0.7653: real time      0.7666
    TRIAL :  cpu time    255.3191: real time    256.2810
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0895: real time      0.0898
    --------------------------------------------
      LOOP:  cpu time    256.5977: real time    257.5625

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3280950E-01  (-0.2397573E-01)
 number of electron      15.0000000 magnetization      -0.0000532
 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   =      -704.98489940
  -exchange      EXHF   =        33.33529706
  -V(xc)+E(xc)   XCENC  =       -83.52547615
  PAW double counting   =     46928.73055476   -46827.75875287
  entropy T*S    EENTRO =        -0.00441629
  eigenvalues    EBANDS =       -34.83240838
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.84137561 eV

  energy without entropy =      -13.83695932  energy(sigma->0) =      -13.83990352
  exchange ACFDT corr.  =        -0.00556446  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4226: real time      0.4240
    SETDIJ:  cpu time      0.7696: real time      0.7709
    TRIAL :  cpu time    255.1473: real time    256.1103
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0934: real time      0.0937
    --------------------------------------------
      LOOP:  cpu time    256.4352: real time    257.4012

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2031615E-01  (-0.1370426E-01)
 number of electron      15.0000000 magnetization      -0.0000598
 augmentation part       -0.0165224 magnetization       0.0000032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.01415858
  -exchange      EXHF   =        33.33418129
  -V(xc)+E(xc)   XCENC  =       -83.52607734
  PAW double counting   =     59988.98474129   -59888.01776949
  entropy T*S    EENTRO =        -0.00431284
  eigenvalues    EBANDS =       -34.81702179
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.86169176 eV

  energy without entropy =      -13.85737892  energy(sigma->0) =      -13.86025415
  exchange ACFDT corr.  =        -0.00543781  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4197: real time      0.4210
    SETDIJ:  cpu time      0.7650: real time      0.7663
    TRIAL :  cpu time    254.7701: real time    255.7181
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0932: real time      0.0935
    --------------------------------------------
      LOOP:  cpu time    256.0504: real time    257.0013

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1132245E-01  (-0.7007243E-02)
 number of electron      15.0000000 magnetization      -0.0000658
 augmentation part       -0.0099261 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.04411538
  -exchange      EXHF   =        33.33393028
  -V(xc)+E(xc)   XCENC  =       -83.52604017
  PAW double counting   =     72497.54893026   -72396.58538580
  entropy T*S    EENTRO =        -0.00421543
  eigenvalues    EBANDS =       -34.79484971
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.87301421 eV

  energy without entropy =      -13.86879878  energy(sigma->0) =      -13.87160907
  exchange ACFDT corr.  =        -0.00532535  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4215: real time      0.4229
    SETDIJ:  cpu time      0.7650: real time      0.7663
    TRIAL :  cpu time    255.3290: real time    256.2799
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0864: real time      0.0867
    --------------------------------------------
      LOOP:  cpu time    256.6042: real time    257.5581

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5613569E-02  (-0.3173890E-02)
 number of electron      15.0000000 magnetization      -0.0000712
 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   =      -705.05916349
  -exchange      EXHF   =        33.33381562
  -V(xc)+E(xc)   XCENC  =       -83.52640805
  PAW double counting   =     83230.06057543   -83129.10008711
  entropy T*S    EENTRO =        -0.00412630
  eigenvalues    EBANDS =       -34.78197389
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.87862778 eV

  energy without entropy =      -13.87450148  energy(sigma->0) =      -13.87725234
  exchange ACFDT corr.  =        -0.00522791  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4199: real time      0.4212
    SETDIJ:  cpu time      0.7664: real time      0.7676
    TRIAL :  cpu time    255.5941: real time    256.5508
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0864: real time      0.0867
    --------------------------------------------
      LOOP:  cpu time    256.8691: real time    257.8287

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2443869E-02  (-0.1260808E-02)
 number of electron      15.0000000 magnetization      -0.0000761
 augmentation part       -0.0027748 magnetization      -0.0000081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.06287851
  -exchange      EXHF   =        33.33357033
  -V(xc)+E(xc)   XCENC  =       -83.52731010
  PAW double counting   =     91495.82313704   -91394.86534417
  entropy T*S    EENTRO =        -0.00404542
  eigenvalues    EBANDS =       -34.77694909
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88107165 eV

  energy without entropy =      -13.87702623  energy(sigma->0) =      -13.87972317
  exchange ACFDT corr.  =        -0.00514428  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4220: real time      0.4234
    SETDIJ:  cpu time      0.7677: real time      0.7691
    TRIAL :  cpu time    255.0511: real time    255.9940
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0855: real time      0.0858
    --------------------------------------------
      LOOP:  cpu time    256.3288: real time    257.2748

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9219402E-03  (-0.4530923E-03)
 number of electron      15.0000000 magnetization      -0.0000804
 augmentation part       -0.0012125 magnetization      -0.0000092

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.06423484
  -exchange      EXHF   =        33.33332507
  -V(xc)+E(xc)   XCENC  =       -83.52830831
  PAW double counting   =     97206.19758923   -97105.24201182
  entropy T*S    EENTRO =        -0.00397233
  eigenvalues    EBANDS =       -34.77313665
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88199359 eV

  energy without entropy =      -13.87802126  energy(sigma->0) =      -13.88066948
  exchange ACFDT corr.  =        -0.00507229  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4209: real time      0.4223
    SETDIJ:  cpu time      0.7652: real time      0.7667
    TRIAL :  cpu time    254.7361: real time    255.8220
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0856: real time      0.0860
    --------------------------------------------
      LOOP:  cpu time    256.0103: real time    257.0995

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3186892E-03  (-0.1807236E-03)
 number of electron      15.0000000 magnetization      -0.0000841
 augmentation part       -0.0004341 magnetization      -0.0000088

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.06632557
  -exchange      EXHF   =        33.33325690
  -V(xc)+E(xc)   XCENC  =       -83.52901362
  PAW double counting   =    100683.19761704  -100582.24349938
  entropy T*S    EENTRO =        -0.00390690
  eigenvalues    EBANDS =       -34.76920448
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88231228 eV

  energy without entropy =      -13.87840538  energy(sigma->0) =      -13.88100998
  exchange ACFDT corr.  =        -0.00501056  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4206: real time      0.4222
    SETDIJ:  cpu time      0.7656: real time      0.7672
    TRIAL :  cpu time    255.1975: real time    256.1560
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0857: real time      0.0860
    --------------------------------------------
      LOOP:  cpu time    256.4719: real time    257.4340

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1331925E-03  (-0.1062961E-03)
 number of electron      15.0000000 magnetization      -0.0000870
 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   =      -705.06830679
  -exchange      EXHF   =        33.33338043
  -V(xc)+E(xc)   XCENC  =       -83.52936726
  PAW double counting   =    102486.80495103  -102385.85172979
  entropy T*S    EENTRO =        -0.00384905
  eigenvalues    EBANDS =       -34.76629536
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88244547 eV

  energy without entropy =      -13.87859642  energy(sigma->0) =      -13.88116245
  exchange ACFDT corr.  =        -0.00495726  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4222: real time      0.4236
    SETDIJ:  cpu time      0.7657: real time      0.7670
    TRIAL :  cpu time    254.9799: real time    255.9235
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0856: real time      0.0859
    --------------------------------------------
      LOOP:  cpu time    256.2560: real time    257.2026

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8963231E-04  (-0.8404839E-04)
 number of electron      15.0000000 magnetization      -0.0000892
 augmentation part       -0.0001245 magnetization      -0.0000062

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.06942312
  -exchange      EXHF   =        33.33361423
  -V(xc)+E(xc)   XCENC  =       -83.52950585
  PAW double counting   =    103196.70954558  -103095.75655540
  entropy T*S    EENTRO =        -0.00379836
  eigenvalues    EBANDS =       -34.76519065
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88253510 eV

  energy without entropy =      -13.87873674  energy(sigma->0) =      -13.88126898
  exchange ACFDT corr.  =        -0.00491167  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4210: real time      0.4224
    SETDIJ:  cpu time      0.7665: real time      0.7680
    TRIAL :  cpu time    254.8643: real time    255.7993
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0854: real time      0.0857
    --------------------------------------------
      LOOP:  cpu time    256.1396: real time    257.0778

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7660677E-04  (-0.6914076E-04)
 number of electron      15.0000000 magnetization      -0.0000906
 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   =      -705.07001276
  -exchange      EXHF   =        33.33387829
  -V(xc)+E(xc)   XCENC  =       -83.52956101
  PAW double counting   =    103293.13240993  -103192.17952393
  entropy T*S    EENTRO =        -0.00375419
  eigenvalues    EBANDS =       -34.76483303
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88261171 eV

  energy without entropy =      -13.87885752  energy(sigma->0) =      -13.88136031
  exchange ACFDT corr.  =        -0.00487273  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4209: real time      0.4223
    SETDIJ:  cpu time      0.7673: real time      0.7686
    TRIAL :  cpu time    254.3792: real time    255.3189
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0868: real time      0.0871
    --------------------------------------------
      LOOP:  cpu time    255.6568: real time    256.5995

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6478358E-04  (-0.5468432E-04)
 number of electron      15.0000000 magnetization      -0.0000913
 augmentation part       -0.0003924 magnetization      -0.0000032

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.07061771
  -exchange      EXHF   =        33.33412936
  -V(xc)+E(xc)   XCENC  =       -83.52959606
  PAW double counting   =    103095.64288457  -102994.69001711
  entropy T*S    EENTRO =        -0.00371586
  eigenvalues    EBANDS =       -34.76453451
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88267649 eV

  energy without entropy =      -13.87896063  energy(sigma->0) =      -13.88143787
  exchange ACFDT corr.  =        -0.00483950  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4221: real time      0.4235
    SETDIJ:  cpu time      0.7680: real time      0.7693
    TRIAL :  cpu time    254.7152: real time    255.6613
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0867: real time      0.0870
    --------------------------------------------
      LOOP:  cpu time    255.9945: real time    256.9436

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5180668E-04  (-0.4162186E-04)
 number of electron      15.0000000 magnetization      -0.0000913
 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   =      -705.07134978
  -exchange      EXHF   =        33.33435357
  -V(xc)+E(xc)   XCENC  =       -83.52962639
  PAW double counting   =    102790.24708257  -102689.29423651
  entropy T*S    EENTRO =        -0.00368276
  eigenvalues    EBANDS =       -34.76406506
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88272830 eV

  energy without entropy =      -13.87904554  energy(sigma->0) =      -13.88150071
  exchange ACFDT corr.  =        -0.00481125  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4222: real time      0.4236
    SETDIJ:  cpu time      0.7709: real time      0.7722
    TRIAL :  cpu time    254.3696: real time    255.3068
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0871: real time      0.0874
    --------------------------------------------
      LOOP:  cpu time    255.6522: real time    256.5925

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3971720E-04  (-0.3098162E-04)
 number of electron      15.0000000 magnetization      -0.0000908
 augmentation part       -0.0006894 magnetization      -0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.07204926
  -exchange      EXHF   =        33.33455151
  -V(xc)+E(xc)   XCENC  =       -83.52964910
  PAW double counting   =    102476.61499443  -102375.66210330
  entropy T*S    EENTRO =        -0.00365425
  eigenvalues    EBANDS =       -34.76365868
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88276801 eV

  energy without entropy =      -13.87911377  energy(sigma->0) =      -13.88154993
  exchange ACFDT corr.  =        -0.00478722  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4208: real time      0.4222
    SETDIJ:  cpu time      0.7659: real time      0.7672
    TRIAL :  cpu time    255.2129: real time    256.1332
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0866: real time      0.0869
    --------------------------------------------
      LOOP:  cpu time    256.4888: real time    257.4121

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2988152E-04  (-0.2307817E-04)
 number of electron      15.0000000 magnetization      -0.0000898
 augmentation part       -0.0007977 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.07268055
  -exchange      EXHF   =        33.33472799
  -V(xc)+E(xc)   XCENC  =       -83.52966086
  PAW double counting   =    102204.61721938  -102103.66419965
  entropy T*S    EENTRO =        -0.00362973
  eigenvalues    EBANDS =       -34.76337912
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88279790 eV

  energy without entropy =      -13.87916817  energy(sigma->0) =      -13.88158799
  exchange ACFDT corr.  =        -0.00476874  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4217: real time      0.4230
    SETDIJ:  cpu time      0.7665: real time      0.7680
    TRIAL :  cpu time    254.9087: real time    255.8581
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0873: real time      0.0876
    --------------------------------------------
      LOOP:  cpu time    256.1867: real time    257.1393

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2253536E-04  (-0.1757886E-04)
 number of electron      15.0000000 magnetization      -0.0000884
 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   =      -705.07332228
  -exchange      EXHF   =        33.33488653
  -V(xc)+E(xc)   XCENC  =       -83.52966563
  PAW double counting   =    101993.70515638  -101892.75210254
  entropy T*S    EENTRO =        -0.00360871
  eigenvalues    EBANDS =       -34.76297232
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88282043 eV

  energy without entropy =      -13.87921172  energy(sigma->0) =      -13.88161753
  exchange ACFDT corr.  =        -0.00475570  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4215: real time      0.4229
    SETDIJ:  cpu time      0.7653: real time      0.7667
    TRIAL :  cpu time    253.8005: real time    254.7491
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0870: real time      0.0873
    --------------------------------------------
      LOOP:  cpu time    255.0769: real time    256.0285

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1732181E-04  (-0.1379154E-04)
 number of electron      15.0000000 magnetization      -0.0000866
 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   =      -705.07391721
  -exchange      EXHF   =        33.33502801
  -V(xc)+E(xc)   XCENC  =       -83.52966923
  PAW double counting   =    101843.03774199  -101742.08467222
  entropy T*S    EENTRO =        -0.00359071
  eigenvalues    EBANDS =       -34.76256954
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88283775 eV

  energy without entropy =      -13.87924704  energy(sigma->0) =      -13.88164085
  exchange ACFDT corr.  =        -0.00474224  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4208: real time      0.4221
    SETDIJ:  cpu time      0.7661: real time      0.7674
    TRIAL :  cpu time    254.2121: real time    255.1631
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0870: real time      0.0874
    --------------------------------------------
      LOOP:  cpu time    255.4885: real time    256.4425

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1364951E-04  (-0.1107070E-04)
 number of electron      15.0000000 magnetization      -0.0000845
 augmentation part       -0.0009709 magnetization       0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.07446961
  -exchange      EXHF   =        33.33515290
  -V(xc)+E(xc)   XCENC  =       -83.52967494
  PAW double counting   =    101742.06209644  -101641.10903632
  entropy T*S    EENTRO =        -0.00357535
  eigenvalues    EBANDS =       -34.76215831
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88285140 eV

  energy without entropy =      -13.87927605  energy(sigma->0) =      -13.88165962
  exchange ACFDT corr.  =        -0.00472791  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4215: real time      0.4229
    SETDIJ:  cpu time      0.7660: real time      0.7673
    TRIAL :  cpu time    254.8421: real time    255.7923
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.0865: real time      0.0868
    --------------------------------------------
      LOOP:  cpu time    256.1187: real time    257.0718

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1095767E-04  (-0.9017515E-05)
 number of electron      15.0000000 magnetization      -0.0000822
 augmentation part       -0.0009948 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.07497673
  -exchange      EXHF   =        33.33526261
  -V(xc)+E(xc)   XCENC  =       -83.52968252
  PAW double counting   =    101678.69882873  -101577.74576826
  entropy T*S    EENTRO =        -0.00356226
  eigenvalues    EBANDS =       -34.76178000
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88286236 eV

  energy without entropy =      -13.87930010  energy(sigma->0) =      -13.88167494
  exchange ACFDT corr.  =        -0.00471578  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4219: real time      0.4233
    SETDIJ:  cpu time      0.7653: real time      0.7666
    TRIAL :  cpu time    254.0340: real time    254.9903
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    256.3452: real time    257.3198
    CHARGE:  cpu time      0.0862: real time      0.0865
    --------------------------------------------
      LOOP:  cpu time    511.6553: real time    513.5892

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8907149E-05  (-0.7400602E-05)
 number of electron      15.0000000 magnetization      -0.0000798
 augmentation part       -0.0010095 magnetization       0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       406.61744491
  -Hartree energ DENC   =      -705.07544207
  -exchange      EXHF   =        33.33544422
  -V(xc)+E(xc)   XCENC  =       -83.52969094
  PAW double counting   =    101641.85879272  -101540.90573623
  entropy T*S    EENTRO =        -0.00355113
  eigenvalues    EBANDS =       -34.76142068
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88287127 eV

  energy without entropy =      -13.87932014  energy(sigma->0) =      -13.88168756
  exchange ACFDT corr.  =        -0.00470552  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   2.3697


 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:         3.2736975631

 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      12.0134      0.00000
     13      12.0878      0.00000
     14      16.4087      0.00000
     15      16.4951      0.00000
     16      16.5174      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6084      1.00000
      2      -9.7334      1.00000
      3      -8.3453      1.00000
      4      -6.4174      1.00000
      5      -4.0017      1.00000
      6      -1.2534      1.00000
      7       1.9830      1.00000
      8       4.9113     -0.00000
      9       5.5732     -0.00000
     10       8.1175     -0.00000
     11       8.2057     -0.00000
     12      12.1770      0.00000
     13      12.4694      0.00000
     14      12.5680      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       5.5732     -0.00000
     10       8.1176     -0.00000
     11       8.2056     -0.00000
     12      12.1940      0.00000
     13      12.4780      0.00000
     14      12.5317      0.00000
     15      13.6925      0.00000
     16      14.5358      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       5.5732     -0.00000
     10       8.1176     -0.00000
     11       8.2057     -0.00000
     12      12.1917      0.00000
     13      12.4969      0.00000
     14      12.5029      0.00000
     15      13.6010      0.00000
     16      14.5108      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       8.8884      0.00000
     12       9.2748      0.00000
     13      10.1203      0.00000
     14      10.3455      0.00000
     15      12.4812      0.00000
     16      12.6269      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       8.8719      0.00000
     12       9.2868      0.00000
     13       9.7735      0.00000
     14      10.6056      0.00000
     15      12.6355      0.00000
     16      12.9544      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       8.8856      0.00000
     12       9.2692      0.00000
     13       9.7699      0.00000
     14      10.6182      0.00000
     15      12.5658      0.00000
     16      12.6120      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       7.2124     -0.00000
     12       7.4864     -0.00000
     13       8.6905      0.00000
     14       9.7397      0.00000
     15       9.9436      0.00000
     16      11.4513      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       7.2129     -0.00000
     12       7.5102     -0.00000
     13       8.6582      0.00000
     14       9.7562      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       7.5308     -0.00000
     13       8.6232      0.00000
     14       9.7576      0.00000
     15       9.9487      0.00000
     16      10.8535      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       5.4990     -0.00000
     11       5.7040     -0.00000
     12       7.7227     -0.00000
     13       8.3868      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      10.8873      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      10.2259      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      10.0302      0.00000
     15      10.0726      0.00000
     16      10.2184      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       7.6916      0.00000
     14       9.8628      0.00000
     15      10.0397      0.00000
     16      10.3826      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      10.0654      0.00000
     16      10.2240      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      11.0469      0.00000
     13      11.3143      0.00000
     14      11.5291      0.00000
     15      12.1571      0.00000
     16      12.2692      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      11.0417      0.00000
     13      11.4016      0.00000
     14      11.5780      0.00000
     15      11.5796      0.00000
     16      12.5055      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      11.0461      0.00000
     13      11.2925      0.00000
     14      11.6167      0.00000
     15      11.7234      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       9.0810      0.00000
     13       9.1126      0.00000
     14       9.5688      0.00000
     15       9.9079      0.00000
     16      10.2045      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1209      1.00000
      2      -8.2430      1.00000
      3      -6.8471      1.00000
      4      -4.9096      1.00000
      5      -2.4716      1.00000
      6       0.2382      1.00000
      7       3.4101      0.04898
      8       6.0200     -0.00000
      9       6.7409     -0.00000
     10       7.3228     -0.00000
     11       7.8752     -0.00000
     12       9.0828      0.00000
     13       9.0831      0.00000
     14       9.6315      0.00000
     15       9.8467      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      -2.4716      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       9.0822      0.00000
     13       9.1048      0.00000
     14       9.5819      0.00000
     15       9.8855      0.00000
     16      10.2800      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      0.04898
      8       6.0201     -0.00000
      9       6.7407     -0.00000
     10       7.3229     -0.00000
     11       7.8752     -0.00000
     12       9.0825      0.00000
     13       9.1663      0.00000
     14       9.5737      0.00000
     15       9.7783      0.00000
     16      10.2094      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       9.0838      0.00000
     13       9.1835      0.00000
     14       9.5098      0.00000
     15       9.8415      0.00000
     16      10.3015      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       9.0908      0.00000
     13       9.1599      0.00000
     14       9.5552      0.00000
     15       9.9114      0.00000
     16      10.1006      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      0.72776
      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      0.72786
      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      0.72812
      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      0.72775
      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      -5.3470      1.00000
      4      -3.4069      1.00000
      5      -0.9755      1.00000
      6       1.6278      1.00000
      7       3.2172      0.72814
      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      0.72785
      8       4.1852     -0.00000
      9       5.1024     -0.00000
     10       5.5898     -0.00000
     11       7.2064     -0.00000
     12       7.5269     -0.00000
     13       8.0799      0.00000
     14       8.5976      0.00000
     15       9.5267      0.00000
     16       9.7080      0.00000

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

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6385      1.00000
      2      -4.7540      1.00000
      3      -3.3495      1.00000
      4      -1.4468      1.00000
      5      -0.2111      1.00000
      6       0.4357      1.00000
      7       1.3176      1.00000
      8       2.3943      1.00000
      9       3.7940     -0.00074
     10       4.1389     -0.00000
     11       6.2536     -0.00000
     12       6.6977     -0.00000
     13       7.8278      0.00000
     14       8.7931      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       8.0731      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       8.7140      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       9.0572      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       8.9566      0.00000
     16       9.1147      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       9.5784      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       7.3187     -0.00000
     13       7.8104      0.00000
     14       7.8914      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       7.8704      0.00000
     14       7.8959      0.00000
     15       8.5955      0.00000
     16       9.0736      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       7.2732      0.00000
     15       8.9245      0.00000
     16       8.9849      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       7.4480      0.00000
     15       8.6898      0.00000
     16       8.9178      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       6.7116      0.00000
     14       7.2266      0.00000
     15       8.6121      0.00000
     16       8.8073      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       7.2303      0.00000
     15       8.7358      0.00000
     16       9.0025      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       6.8350      0.00000
     14       7.3368      0.00000
     15       8.5566      0.00000
     16       8.8299      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       6.6870      0.00000
     14       7.3296      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      0.77946
     10       4.1251     -0.00000
     11       4.7947     -0.00000
     12       5.6276     -0.00000
     13       5.9414      0.00000
     14       6.7578      0.00000
     15       8.0408      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      0.77912
     10       4.1251     -0.00000
     11       4.7946     -0.00000
     12       5.6290     -0.00000
     13       5.8660      0.00000
     14       6.8551      0.00000
     15       8.0786      0.00000
     16       8.2560      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      0.77952
     10       4.1251     -0.00000
     11       4.7948     -0.00000
     12       5.6301     -0.00000
     13       5.9014      0.00000
     14       6.8649      0.00000
     15       8.0998      0.00000
     16       8.1251      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      0.77946
     10       4.1251     -0.00000
     11       4.7947     -0.00000
     12       5.6278     -0.00000
     13       5.9664      0.00000
     14       6.8461      0.00000
     15       8.1047      0.00000
     16       8.1212      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      0.77968
     10       4.1251     -0.00000
     11       4.7947     -0.00000
     12       5.6289     -0.00000
     13       5.9928      0.00000
     14       6.6973      0.00000
     15       8.2037      0.00000
     16       8.2937      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       5.9465      0.00000
     14       6.8175      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       5.3275     -0.00000
     13       5.4113      0.00000
     14       6.0776      0.00000
     15       7.9164      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       5.3272     -0.00000
     13       5.4990      0.00000
     14       5.9972      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       4.1901     -0.00000
     12       5.3275     -0.00000
     13       5.5355      0.00000
     14       5.9901      0.00000
     15       7.8587      0.00000
     16       8.1150      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       5.3645     -0.00000
     13       5.3711      0.00000
     14       5.5725      0.00000
     15       7.3175      0.00000
     16       7.5885      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       5.2835     -0.00000
     13       5.4033      0.00000
     14       5.6668      0.00000
     15       7.3425      0.00000
     16       7.6619      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       5.2851     -0.00000
     13       5.4856      0.00000
     14       5.6911      0.00000
     15       7.1804      0.00000
     16       7.6301      0.00000
 Fermi energy:         3.2736975631

 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      11.9525      0.00000
     13      12.1502      0.00000
     14      16.3171      0.00000
     15      16.3935      0.00000
     16      16.6630      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      12.4891      0.00000
     14      12.5740      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      12.1924      0.00000
     13      12.4916      0.00000
     14      12.5271      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      12.4648      0.00000
     14      12.5952      0.00000
     15      13.6042      0.00000
     16      15.0345      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8648      1.00000
      2      -8.9885      1.00000
      3      -7.5965      1.00000
      4      -5.6632      1.00000
      5      -3.2340      1.00000
      6      -0.5037      1.00000
      7       2.7202      1.00031
      8       5.5343     -0.00000
      9       6.1875     -0.00000
     10       8.4151     -0.00000
     11       8.7543     -0.00000
     12       9.3024      0.00000
     13       9.6922      0.00000
     14      10.8126      0.00000
     15      12.3731      0.00000
     16      12.7635      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       6.1875     -0.00000
     10       8.4159     -0.00000
     11       8.7539     -0.00000
     12       9.3037      0.00000
     13       9.6904      0.00000
     14      10.8079      0.00000
     15      12.4680      0.00000
     16      12.6064      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       8.7540     -0.00000
     12       9.3034      0.00000
     13       9.6957      0.00000
     14      10.7868      0.00000
     15      12.5645      0.00000
     16      12.6039      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6246      1.00000
      2      -7.7456      1.00000
      3      -6.3473      1.00000
      4      -4.4077      1.00000
      5      -1.9673      1.00000
      6       0.7200      1.00000
      7       3.7397     -0.00245
      8       5.0387     -0.00000
      9       5.9244     -0.00000
     10       6.7398     -0.00000
     11       7.2112     -0.00000
     12       7.4912     -0.00000
     13       8.6972      0.00000
     14       9.8119      0.00000
     15       9.8964      0.00000
     16      10.8591      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       7.2130     -0.00000
     12       7.5376     -0.00000
     13       8.6732      0.00000
     14       9.7589      0.00000
     15       9.8855      0.00000
     16      10.8555      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       7.2126     -0.00000
     12       7.5507     -0.00000
     13       8.6425      0.00000
     14       9.7403      0.00000
     15       9.9117      0.00000
     16      10.8696      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      10.1304      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      10.3078      0.00000
     16      10.6342      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       8.0452      0.00000
     14       9.6028      0.00000
     15      10.1796      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       7.1677     -0.00000
     13       7.7588      0.00000
     14       9.9475      0.00000
     15      10.3059      0.00000
     16      10.8452      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6413      1.00000
      2      -3.7569      1.00000
      3      -2.3660      1.00000
      4      -1.9071      1.00000
      5      -1.1038      1.00000
      6      -0.5108      1.00000
      7       0.5730      1.00000
      8       2.1927      1.00000
      9       2.6157      1.00002
     10       4.6518     -0.00000
     11       4.8859     -0.00000
     12       7.1676     -0.00000
     13       7.6609      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      11.0338      0.00000
     13      11.3229      0.00000
     14      11.4543      0.00000
     15      11.7216      0.00000
     16      12.5428      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      11.0327      0.00000
     13      11.3734      0.00000
     14      11.4018      0.00000
     15      11.7959      0.00000
     16      12.3167      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      11.0361      0.00000
     13      11.2114      0.00000
     14      11.6061      0.00000
     15      11.6684      0.00000
     16      12.5469      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       6.7406     -0.00000
     10       7.3227     -0.00000
     11       7.8752     -0.00000
     12       9.0211      0.00000
     13       9.2465      0.00000
     14       9.5747      0.00000
     15       9.8115      0.00000
     16      10.3920      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      0.04923
      8       6.0201     -0.00000
      9       6.7403     -0.00000
     10       7.3227     -0.00000
     11       7.8752     -0.00000
     12       9.0200      0.00000
     13       9.2215      0.00000
     14       9.5716      0.00000
     15       9.8592      0.00000
     16      10.6826      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      0.04927
      8       6.0206     -0.00000
      9       6.7418     -0.00000
     10       7.3231     -0.00000
     11       7.8753     -0.00000
     12       9.0247      0.00000
     13       9.3739      0.00000
     14       9.4490      0.00000
     15       9.8549      0.00000
     16      10.2047      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       9.0222      0.00000
     13       9.2012      0.00000
     14       9.6566      0.00000
     15       9.8056      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       9.0229      0.00000
     13       9.2011      0.00000
     14       9.6318      0.00000
     15       9.9053      0.00000
     16      10.0439      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       9.0240      0.00000
     13       9.1955      0.00000
     14       9.5551      0.00000
     15       9.9586      0.00000
     16      10.0943      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      0.72841
      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      0.72837
      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      0.72828
      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       8.5794      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      0.72838
      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      0.72830
      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      0.72834
      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       8.0816      0.00000
     14       8.8726      0.00000
     15       9.1422      0.00000
     16       9.3168      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       8.5732      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       8.6889      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       9.0769      0.00000
     16       9.3954      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       7.7876      0.00000
     14       8.6692      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       7.8444      0.00000
     14       7.9158      0.00000
     15       8.0051      0.00000
     16      10.0281      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       7.9169      0.00000
     15       7.9651      0.00000
     16      10.1498      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       8.3605      0.00000
     16       9.0218      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       7.3506      0.00000
     15       8.7890      0.00000
     16       8.9246      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       6.0873     -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       8.7201      0.00000
     16       8.8681      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       8.7420      0.00000
     16       8.9586      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       9.0193      0.00000
     16       9.0884      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       5.6308     -0.00000
     13       5.9997      0.00000
     14       6.8353      0.00000
     15       8.0333      0.00000
     16       8.1393      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       5.6320     -0.00000
     13       5.9754      0.00000
     14       6.7681      0.00000
     15       7.9756      0.00000
     16       8.2970      0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8889      1.00000
      2      -3.0095      1.00000
      3      -1.6243      1.00000
      4      -1.1567      1.00000
      5      -0.3707      1.00000
      6       0.2050      1.00000
      7       1.2990      1.00000
      8       2.8141      1.00274
      9       3.2035      0.77927
     10       4.1251     -0.00000
     11       4.7946     -0.00000
     12       5.6295     -0.00000
     13       5.8862      0.00000
     14       6.7791      0.00000
     15       8.0199      0.00000
     16       8.2720      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      0.77937
     10       4.1251     -0.00000
     11       4.7946     -0.00000
     12       5.6299     -0.00000
     13       6.0210      0.00000
     14       6.8735      0.00000
     15       7.8406      0.00000
     16       8.2887      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      0.77936
     10       4.1251     -0.00000
     11       4.7946     -0.00000
     12       5.6284     -0.00000
     13       5.9405      0.00000
     14       6.8244      0.00000
     15       8.0987      0.00000
     16       8.1147      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      0.77984
     10       4.1251     -0.00000
     11       4.7946     -0.00000
     12       5.6291     -0.00000
     13       5.9439      0.00000
     14       6.7739      0.00000
     15       8.0891      0.00000
     16       8.2767      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       1.2635      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       5.3268     -0.00000
     13       5.4073      0.00000
     14       6.0401      0.00000
     15       7.8865      0.00000
     16       8.2538      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      0.04838
     11       4.1904     -0.00000
     12       5.3270     -0.00000
     13       5.5860      0.00000
     14       5.9868      0.00000
     15       7.8372      0.00000
     16       7.8842      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       5.3258     -0.00000
     13       5.4088      0.00000
     14       6.0870      0.00000
     15       7.9563      0.00000
     16       8.0255      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       5.4033     -0.00000
     13       5.4059      0.00000
     14       5.5513      0.00000
     15       7.3185      0.00000
     16       7.6266      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       5.3170     -0.00000
     13       5.3990      0.00000
     14       5.6382      0.00000
     15       7.3496      0.00000
     16       7.5581      0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6604      1.00000
      2      -1.6263      1.00000
      3      -0.7916      1.00000
      4      -0.7850      1.00000
      5       0.3343      1.00000
      6       0.7193      1.00000
      7       1.0540      1.00000
      8       1.7515      1.00000
      9       2.3443      1.00000
     10       2.6004      1.00001
     11       3.9193     -0.00002
     12       5.3643     -0.00000
     13       5.5252      0.00000
     14       5.5560      0.00000
     15       7.3344      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
  0.009  -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    190.6058: real time    191.3132
    FORNL :  cpu time      0.0782: real time      0.0784
    FORCOR:  cpu time      1.1819: real time      1.1846
    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
 -----------------------------------------------------------------------------------------------
   0.936E-03 0.117E-03 0.183E+03   0.505E-13 0.258E-13 -.182E+03   -.101E-02 -.136E-03 -.125E+01
   0.454E-04 -.154E-03 0.912E+02   -.421E-14 0.426E-14 -.913E+02   0.223E-05 0.215E-03 0.342E+00
   -.256E-03 0.732E-03 0.671E-03   -.131E-12 -.813E-13 0.585E-11   0.191E-03 -.775E-03 -.709E-03
   0.572E-03 -.391E-03 -.912E+02   0.138E-12 0.792E-13 0.913E+02   -.712E-03 0.519E-03 -.341E+00
   -.250E-03 0.569E-03 -.183E+03   -.486E-13 -.245E-13 0.182E+03   0.260E-03 -.624E-03 0.125E+01
 -----------------------------------------------------------------------------------------------
   0.111E-02 0.915E-03 -.189E-02   0.439E-14 0.346E-14 0.284E-13   -.127E-02 -.800E-03 0.182E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000016     -0.000033     -0.100743
      0.00000      0.00000      2.33311         0.000089      0.000042      0.187549
      1.42873      0.82488      4.66621        -0.000029     -0.000049      0.000043
      2.85746      1.64976      6.99932        -0.000091      0.000102     -0.187434
      0.00000      0.00000      9.33242         0.000047     -0.000063      0.100586
 -----------------------------------------------------------------------------------
    total drift:                               -0.000208      0.000093     -0.000020


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88287127 eV

  energy  without entropy=      -13.87932014  energy(sigma->0) =      -13.88168756
 


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


    POTLOK:  cpu time      1.1876: real time      1.1902


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




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


    WAVPRE:  cpu time      0.7515: real time      0.8132
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0511: real time      0.0513
    POTLOK:  cpu time      1.1853: real time      1.1880
    EDDIAG:  cpu time    255.0607: real time    256.0205
    CHARGE:  cpu time      0.1150: real time      0.1154
 writing wavefunctions
     LOOP+:  cpu time   7939.3959: real time   7969.4671


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


    POTLOK:  cpu time      0.4189: real time      0.4203
    SETDIJ:  cpu time      0.7669: real time      0.7682
    TRIAL :  cpu time    253.9754: real time    254.9083
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1144: real time      0.1148
    --------------------------------------------
      LOOP:  cpu time    255.2825: real time    256.2212

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4527154E-03  (-0.2132945E-02)
 number of electron      15.0000000 magnetization      -0.0000601
 augmentation part       -0.0010667 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.39261117
  -Hartree energ DENC   =      -706.59373651
  -exchange      EXHF   =        33.33558886
  -V(xc)+E(xc)   XCENC  =       -83.53013599
  PAW double counting   =    101605.77085443  -101504.81757822
  entropy T*S    EENTRO =        -0.00219328
  eigenvalues    EBANDS =       -34.01928846
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88240965 eV

  energy without entropy =      -13.88021637  energy(sigma->0) =      -13.88167855
  exchange ACFDT corr.  =        -0.00396922  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4212: real time      0.4225
    SETDIJ:  cpu time      0.7685: real time      0.7700
    TRIAL :  cpu time    253.8856: real time    254.8456
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1137: real time      0.1141
    --------------------------------------------
      LOOP:  cpu time    255.1914: real time    256.1548

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1549699E-02  (-0.1654699E-02)
 number of electron      15.0000000 magnetization      -0.0000602
 augmentation part       -0.0010659 magnetization       0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.39261117
  -Hartree energ DENC   =      -706.01533661
  -exchange      EXHF   =        33.33245868
  -V(xc)+E(xc)   XCENC  =       -83.53133145
  PAW double counting   =    101594.68611241  -101493.73267002
  entropy T*S    EENTRO =        -0.00219509
  eigenvalues    EBANDS =       -34.59499450
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88395934 eV

  energy without entropy =      -13.88176426  energy(sigma->0) =      -13.88322765
  exchange ACFDT corr.  =        -0.00400919  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4220: real time      0.4234
    SETDIJ:  cpu time      0.7688: real time      0.7701
    TRIAL :  cpu time    253.3550: real time    254.3025
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1141: real time      0.1145
    --------------------------------------------
      LOOP:  cpu time    254.6624: real time    255.6130

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1158832E-02  (-0.7611201E-03)
 number of electron      15.0000000 magnetization      -0.0000595
 augmentation part       -0.0010750 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.39261117
  -Hartree energ DENC   =      -705.68596289
  -exchange      EXHF   =        33.33016283
  -V(xc)+E(xc)   XCENC  =       -83.53226790
  PAW double counting   =    101584.26242127  -101483.30901948
  entropy T*S    EENTRO =        -0.00211691
  eigenvalues    EBANDS =       -34.92225233
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88511818 eV

  energy without entropy =      -13.88300127  energy(sigma->0) =      -13.88441254
  exchange ACFDT corr.  =        -0.00400989  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4207: real time      0.4220
    SETDIJ:  cpu time      0.7679: real time      0.7692
    TRIAL :  cpu time    253.0176: real time    253.9736
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1137: real time      0.1141
    --------------------------------------------
      LOOP:  cpu time    254.3224: real time    255.2814

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5443102E-03  (-0.3856195E-03)
 number of electron      15.0000000 magnetization      -0.0000581
 augmentation part       -0.0010862 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.39261117
  -Hartree energ DENC   =      -705.73643960
  -exchange      EXHF   =        33.33000088
  -V(xc)+E(xc)   XCENC  =       -83.53246498
  PAW double counting   =    101577.24154572  -101476.28825528
  entropy T*S    EENTRO =        -0.00204883
  eigenvalues    EBANDS =       -34.87192774
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88566249 eV

  energy without entropy =      -13.88361366  energy(sigma->0) =      -13.88497954
  exchange ACFDT corr.  =        -0.00396867  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4218: real time      0.4233
    SETDIJ:  cpu time      0.7649: real time      0.7663
    TRIAL :  cpu time    252.9345: real time    253.9679
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1143: real time      0.1147
    --------------------------------------------
      LOOP:  cpu time    254.2379: real time    255.2746

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2666813E-03  (-0.2385163E-03)
 number of electron      15.0000000 magnetization      -0.0000563
 augmentation part       -0.0010931 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.39261117
  -Hartree energ DENC   =      -705.85085072
  -exchange      EXHF   =        33.33089544
  -V(xc)+E(xc)   XCENC  =       -83.53225864
  PAW double counting   =    101575.27246896  -101474.31927743
  entropy T*S    EENTRO =        -0.00202252
  eigenvalues    EBANDS =       -34.75885337
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88592917 eV

  energy without entropy =      -13.88390665  energy(sigma->0) =      -13.88525500
  exchange ACFDT corr.  =        -0.00395214  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4221: real time      0.4235
    SETDIJ:  cpu time      0.7673: real time      0.7686
    TRIAL :  cpu time    253.5642: real time    254.5155
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1137: real time      0.1141
    --------------------------------------------
      LOOP:  cpu time    254.8698: real time    255.8241

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1703683E-03  (-0.1116143E-03)
 number of electron      15.0000000 magnetization      -0.0000543
 augmentation part       -0.0010950 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.39261117
  -Hartree energ DENC   =      -705.87289664
  -exchange      EXHF   =        33.33180406
  -V(xc)+E(xc)   XCENC  =       -83.53199207
  PAW double counting   =    101578.27082860  -101477.31771986
  entropy T*S    EENTRO =        -0.00200891
  eigenvalues    EBANDS =       -34.73809652
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88609954 eV

  energy without entropy =      -13.88409063  energy(sigma->0) =      -13.88542990
  exchange ACFDT corr.  =        -0.00390168  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4224: real time      0.4238
    SETDIJ:  cpu time      0.7648: real time      0.7661
    TRIAL :  cpu time    253.5651: real time    254.5134
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1129: real time      0.1133
    --------------------------------------------
      LOOP:  cpu time    254.8676: real time    255.8190

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8038437E-04  (-0.5910135E-04)
 number of electron      15.0000000 magnetization      -0.0000521
 augmentation part       -0.0010933 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.39261117
  -Hartree energ DENC   =      -705.87270799
  -exchange      EXHF   =        33.33249631
  -V(xc)+E(xc)   XCENC  =       -83.53175919
  PAW double counting   =    101584.88661323  -101483.93352440
  entropy T*S    EENTRO =        -0.00198491
  eigenvalues    EBANDS =       -34.73928439
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88617992 eV

  energy without entropy =      -13.88419501  energy(sigma->0) =      -13.88551828
  exchange ACFDT corr.  =        -0.00388452  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4218: real time      0.4231
    SETDIJ:  cpu time      0.7640: real time      0.7653
    TRIAL :  cpu time    254.0506: real time    254.9842
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1129: real time      0.1132
    --------------------------------------------
      LOOP:  cpu time    255.3516: real time    256.2882

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4338002E-04  (-0.4113186E-04)
 number of electron      15.0000000 magnetization      -0.0000498
 augmentation part       -0.0010894 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.39261117
  -Hartree energ DENC   =      -705.91148226
  -exchange      EXHF   =        33.33299158
  -V(xc)+E(xc)   XCENC  =       -83.53157943
  PAW double counting   =    101593.23917347  -101492.28611483
  entropy T*S    EENTRO =        -0.00195836
  eigenvalues    EBANDS =       -34.70122232
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88622330 eV

  energy without entropy =      -13.88426494  energy(sigma->0) =      -13.88557051
  exchange ACFDT corr.  =        -0.00386634  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4213: real time      0.4226
    SETDIJ:  cpu time      0.7653: real time      0.7669
    TRIAL :  cpu time    253.6443: real time    254.5795
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1139: real time      0.1143
    --------------------------------------------
      LOOP:  cpu time    254.9474: real time    255.8858

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3160260E-04  (-0.2435529E-04)
 number of electron      15.0000000 magnetization      -0.0000475
 augmentation part       -0.0010842 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.39261117
  -Hartree energ DENC   =      -705.95159447
  -exchange      EXHF   =        33.33319036
  -V(xc)+E(xc)   XCENC  =       -83.53150078
  PAW double counting   =    101601.62163895  -101500.66853390
  entropy T*S    EENTRO =        -0.00194239
  eigenvalues    EBANDS =       -34.66149211
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88625490 eV

  energy without entropy =      -13.88431251  energy(sigma->0) =      -13.88560744
  exchange ACFDT corr.  =        -0.00385004  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4219: real time      0.4233
    SETDIJ:  cpu time      0.7650: real time      0.7664
    TRIAL :  cpu time    254.1939: real time    255.1254
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1122: real time      0.1126
    --------------------------------------------
      LOOP:  cpu time    255.4956: real time    256.4301

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1960515E-04  (-0.1462705E-04)
 number of electron      15.0000000 magnetization      -0.0000450
 augmentation part       -0.0010786 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.39261117
  -Hartree energ DENC   =      -705.94871863
  -exchange      EXHF   =        33.33309248
  -V(xc)+E(xc)   XCENC  =       -83.53152961
  PAW double counting   =    101609.46141704  -101508.50828643
  entropy T*S    EENTRO =        -0.00193434
  eigenvalues    EBANDS =       -34.66430237
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88627451 eV

  energy without entropy =      -13.88434017  energy(sigma->0) =      -13.88562973
  exchange ACFDT corr.  =        -0.00384005  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4224: real time      0.4238
    SETDIJ:  cpu time      0.7678: real time      0.7693
    TRIAL :  cpu time    253.8264: real time    254.7684
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1131: real time      0.1135
    --------------------------------------------
      LOOP:  cpu time    255.1322: real time    256.0775

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1102230E-04  (-0.7752073E-05)
 number of electron      15.0000000 magnetization      -0.0000427
 augmentation part       -0.0010738 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.39261117
  -Hartree energ DENC   =      -705.91958480
  -exchange      EXHF   =        33.33289740
  -V(xc)+E(xc)   XCENC  =       -83.53159766
  PAW double counting   =    101617.06347771  -101516.11030927
  entropy T*S    EENTRO =        -0.00192494
  eigenvalues    EBANDS =       -34.69322998
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88628553 eV

  energy without entropy =      -13.88436059  energy(sigma->0) =      -13.88564388
  exchange ACFDT corr.  =        -0.00383409  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4217: real time      0.4231
    SETDIJ:  cpu time      0.7647: real time      0.7660
    TRIAL :  cpu time    253.4317: real time    254.3876
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    255.1085: real time    256.0492
    CHARGE:  cpu time      0.1116: real time      0.1119
    --------------------------------------------
      LOOP:  cpu time    509.8410: real time    511.7406

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5889381E-05  (-0.4163139E-05)
 number of electron      15.0000000 magnetization      -0.0000403
 augmentation part       -0.0010702 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       407.39261117
  -Hartree energ DENC   =      -705.90364597
  -exchange      EXHF   =        33.33283432
  -V(xc)+E(xc)   XCENC  =       -83.53163549
  PAW double counting   =    101624.02689042  -101523.07372351
  entropy T*S    EENTRO =        -0.00191231
  eigenvalues    EBANDS =       -34.70905121
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88629142 eV

  energy without entropy =      -13.88437911  energy(sigma->0) =      -13.88565398
  exchange ACFDT corr.  =        -0.00382768  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0383


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

 Fermi energy:         3.2711425939

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8633      1.00000
      2      -9.9589      1.00000
      3      -8.5823      1.00000
      4      -6.6831      1.00000
      5      -4.2553      1.00000
      6      -1.5049      1.00000
      7       1.7406      1.00000
      8       4.6839     -0.00000
      9       5.3620     -0.00000
     10       7.9151     -0.00000
     11       8.0060     -0.00000
     12      11.8907      0.00000
     13      12.2060      0.00000
     14      16.1042      0.00000
     15      16.3757      0.00000
     16      16.7833      0.00000

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

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

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6155      1.00000
      2      -9.7106      1.00000
      3      -8.3328      1.00000
      4      -6.4316      1.00000
      5      -3.9985      1.00000
      6      -1.2539      1.00000
      7       1.9951      1.00000
      8       4.9016     -0.00000
      9       5.5697     -0.00000
     10       8.1145     -0.00000
     11       8.2017     -0.00000
     12      12.0283      0.00000
     13      12.3093      0.00000
     14      12.8411      0.00000
     15      13.5949      0.00000
     16      14.5207      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8721      1.00000
      2      -8.9655      1.00000
      3      -7.5838      1.00000
      4      -5.6776      1.00000
      5      -3.2310      1.00000
      6      -0.5044      1.00000
      7       2.7318      1.00045
      8       5.5253     -0.00000
      9       6.1837     -0.00000
     10       8.4000     -0.00000
     11       8.7498      0.00000
     12       9.2838      0.00000
     13       9.7254      0.00000
     14      10.7970      0.00000
     15      12.4398      0.00000
     16      12.6781      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8721      1.00000
      2      -8.9655      1.00000
      3      -7.5838      1.00000
      4      -5.6776      1.00000
      5      -3.2310      1.00000
      6      -0.5044      1.00000
      7       2.7318      1.00045
      8       5.5253     -0.00000
      9       6.1837     -0.00000
     10       8.3999     -0.00000
     11       8.7498      0.00000
     12       9.2836      0.00000
     13       9.7244      0.00000
     14      10.7970      0.00000
     15      12.6184      0.00000
     16      12.9383      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8721      1.00000
      2      -8.9655      1.00000
      3      -7.5838      1.00000
      4      -5.6776      1.00000
      5      -3.2310      1.00000
      6      -0.5044      1.00000
      7       2.7318      1.00045
      8       5.5253     -0.00000
      9       6.1837     -0.00000
     10       8.4000     -0.00000
     11       8.7498      0.00000
     12       9.2836      0.00000
     13       9.7241      0.00000
     14      10.7970      0.00000
     15      12.3984      0.00000
     16      12.6354      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6321      1.00000
      2      -7.7224      1.00000
      3      -6.3345      1.00000
      4      -4.4225      1.00000
      5      -1.9646      1.00000
      6       0.7188      1.00000
      7       3.7463     -0.00200
      8       5.0356     -0.00000
      9       5.9476     -0.00000
     10       6.7278     -0.00000
     11       7.1812     -0.00000
     12       7.3285     -0.00000
     13       8.8310      0.00000
     14       9.7271      0.00000
     15       9.9706      0.00000
     16      11.4344      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6321      1.00000
      2      -7.7224      1.00000
      3      -6.3345      1.00000
      4      -4.4225      1.00000
      5      -1.9646      1.00000
      6       0.7188      1.00000
      7       3.7463     -0.00200
      8       5.0356     -0.00000
      9       5.9476     -0.00000
     10       6.7278     -0.00000
     11       7.1812     -0.00000
     12       7.3285     -0.00000
     13       8.8310      0.00000
     14       9.7235      0.00000
     15       9.9683      0.00000
     16      10.8702      0.00000

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

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

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.8926      1.00000
      2      -5.9782      1.00000
      3      -4.5837      1.00000
      4      -2.6765      1.00000
      5      -0.2819      1.00000
      6       1.2192      1.00000
      7       2.0932      1.00000
      8       2.8594      1.00661
      9       3.7656     -0.00131
     10       5.4893     -0.00000
     11       5.7067     -0.00000
     12       7.7232     -0.00000
     13       8.2122     -0.00000
     14       8.6875     -0.00000
     15      10.2814      0.00000
     16      11.0536      0.00000

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

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6497      1.00000
      2      -3.7330      1.00000
      3      -2.3525      1.00000
      4      -1.9163      1.00000
      5      -1.0850      1.00000
      6      -0.5159      1.00000
      7       0.5794      1.00000
      8       2.1900      1.00000
      9       2.6060      1.00001
     10       4.6559     -0.00000
     11       4.8817     -0.00000
     12       7.1655     -0.00000
     13       7.6262     -0.00000
     14       9.7973      0.00000
     15      10.0176      0.00000
     16      10.5115      0.00000

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

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

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1200      1.00000
      2      -9.2139      1.00000
      3      -7.8335      1.00000
      4      -5.9289      1.00000
      5      -3.4864      1.00000
      6      -0.7534      1.00000
      7       2.4916      1.00000
      8       5.3262     -0.00000
      9       5.9817     -0.00000
     10       8.4940     -0.00000
     11       8.5562     -0.00000
     12      11.0318      0.00000
     13      11.0437      0.00000
     14      11.5988      0.00000
     15      11.7593      0.00000
     16      12.6567      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1200      1.00000
      2      -9.2139      1.00000
      3      -7.8335      1.00000
      4      -5.9289      1.00000
      5      -3.4864      1.00000
      6      -0.7534      1.00000
      7       2.4916      1.00000
      8       5.3262     -0.00000
      9       5.9817     -0.00000
     10       8.4940     -0.00000
     11       8.5562     -0.00000
     12      11.0182      0.00000
     13      11.0491      0.00000
     14      11.5452      0.00000
     15      11.7945      0.00000
     16      12.6100      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1200      1.00000
      2      -9.2139      1.00000
      3      -7.8335      1.00000
      4      -5.9289      1.00000
      5      -3.4864      1.00000
      6      -0.7534      1.00000
      7       2.4916      1.00000
      8       5.3262     -0.00000
      9       5.9817     -0.00000
     10       8.4940     -0.00000
     11       8.5562     -0.00000
     12      11.0165      0.00000
     13      11.0474      0.00000
     14      11.5486      0.00000
     15      11.7362      0.00000
     16      12.6248      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1283      1.00000
      2      -8.2200      1.00000
      3      -6.8345      1.00000
      4      -4.9243      1.00000
      5      -2.4688      1.00000
      6       0.2371      1.00000
      7       3.4204      0.02611
      8       6.0130     -0.00000
      9       6.7328     -0.00000
     10       7.3125     -0.00000
     11       7.8978     -0.00000
     12       8.9766      0.00000
     13       9.1587      0.00000
     14       9.5950      0.00000
     15       9.8341      0.00000
     16      10.2617      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1283      1.00000
      2      -8.2200      1.00000
      3      -6.8345      1.00000
      4      -4.9243      1.00000
      5      -2.4688      1.00000
      6       0.2371      1.00000
      7       3.4204      0.02611
      8       6.0130     -0.00000
      9       6.7328     -0.00000
     10       7.3125     -0.00000
     11       7.8978     -0.00000
     12       8.9755      0.00000
     13       9.1579      0.00000
     14       9.6000      0.00000
     15       9.8181      0.00000
     16      10.2656      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1283      1.00000
      2      -8.2200      1.00000
      3      -6.8345      1.00000
      4      -4.9243      1.00000
      5      -2.4688      1.00000
      6       0.2371      1.00000
      7       3.4204      0.02611
      8       6.0130     -0.00000
      9       6.7328     -0.00000
     10       7.3125     -0.00000
     11       7.8978     -0.00000
     12       8.9756      0.00000
     13       9.1582      0.00000
     14       9.5961      0.00000
     15       9.8317      0.00000
     16      10.3048      0.00000

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

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1283      1.00000
      2      -8.2200      1.00000
      3      -6.8345      1.00000
      4      -4.9243      1.00000
      5      -2.4688      1.00000
      6       0.2371      1.00000
      7       3.4204      0.02611
      8       6.0130     -0.00000
      9       6.7328     -0.00000
     10       7.3125     -0.00000
     11       7.8978     -0.00000
     12       8.9777      0.00000
     13       9.1592      0.00000
     14       9.5979      0.00000
     15       9.8185      0.00000
     16      10.3240      0.00000

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

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

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

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6385      1.00000
      2      -6.7264      1.00000
      3      -5.3341      1.00000
      4      -3.4219      1.00000
      5      -0.9730      1.00000
      6       1.6264      1.00000
      7       3.2088      0.74657
      8       4.2059     -0.00000
      9       5.1158     -0.00000
     10       5.6002     -0.00000
     11       7.1899     -0.00000
     12       7.5138     -0.00000
     13       8.0485     -0.00000
     14       8.5308     -0.00000
     15       9.0393      0.00000
     16       9.6380      0.00000

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

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

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

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

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6466      1.00000
      2      -4.7303      1.00000
      3      -3.3362      1.00000
      4      -1.4612      1.00000
      5      -0.2217      1.00000
      6       0.4540      1.00000
      7       1.3262      1.00000
      8       2.4061      1.00000
      9       3.7932     -0.00069
     10       4.1239     -0.00000
     11       6.2534     -0.00000
     12       6.7040     -0.00000
     13       7.7265     -0.00000
     14       8.4900     -0.00000
     15       9.2844      0.00000
     16       9.7352      0.00000

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

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6466      1.00000
      2      -4.7303      1.00000
      3      -3.3362      1.00000
      4      -1.4612      1.00000
      5      -0.2217      1.00000
      6       0.4540      1.00000
      7       1.3262      1.00000
      8       2.4061      1.00000
      9       3.7932     -0.00069
     10       4.1239     -0.00000
     11       6.2534     -0.00000
     12       6.7040     -0.00000
     13       7.7357     -0.00000
     14       8.5545     -0.00000
     15       8.9222      0.00000
     16       9.6644      0.00000

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

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6466      1.00000
      2      -4.7303      1.00000
      3      -3.3362      1.00000
      4      -1.4612      1.00000
      5      -0.2217      1.00000
      6       0.4540      1.00000
      7       1.3262      1.00000
      8       2.4061      1.00000
      9       3.7932     -0.00069
     10       4.1239     -0.00000
     11       6.2534     -0.00000
     12       6.7040     -0.00000
     13       7.7395     -0.00000
     14       8.4579     -0.00000
     15       8.9821      0.00000
     16       9.5117      0.00000

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

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

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

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8869      1.00000
      2      -6.9756      1.00000
      3      -5.5843      1.00000
      4      -3.6719      1.00000
      5      -1.2162      1.00000
      6       1.4367      1.00000
      7       4.3248     -0.00000
      8       5.4880     -0.00000
      9       5.8709     -0.00000
     10       6.4796     -0.00000
     11       6.7715     -0.00000
     12       7.3089     -0.00000
     13       7.7853     -0.00000
     14       7.8948     -0.00000
     15       8.0161     -0.00000
     16       9.5567      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8869      1.00000
      2      -6.9757      1.00000
      3      -5.5843      1.00000
      4      -3.6719      1.00000
      5      -1.2162      1.00000
      6       1.4367      1.00000
      7       4.3248     -0.00000
      8       5.4880     -0.00000
      9       5.8709     -0.00000
     10       6.4796     -0.00000
     11       6.7715     -0.00000
     12       7.3089     -0.00000
     13       7.7868     -0.00000
     14       7.8939     -0.00000
     15       8.0161     -0.00000
     16       9.9057      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8869      1.00000
      2      -6.9757      1.00000
      3      -5.5843      1.00000
      4      -3.6719      1.00000
      5      -1.2162      1.00000
      6       1.4367      1.00000
      7       4.3248     -0.00000
      8       5.4880     -0.00000
      9       5.8709     -0.00000
     10       6.4796     -0.00000
     11       6.7715     -0.00000
     12       7.3090     -0.00000
     13       7.7892     -0.00000
     14       7.8959     -0.00000
     15       8.0169     -0.00000
     16       9.6159      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2298      1.00000
      3      -3.8338      1.00000
      4      -1.9352      1.00000
      5       0.4324      1.00000
      6       1.9454      1.00000
      7       2.7727      1.00122
      8       3.5142     -0.03545
      9       4.4292     -0.00000
     10       4.6335     -0.00000
     11       5.4837     -0.00000
     12       6.0817     -0.00000
     13       6.6339     -0.00000
     14       7.1980     -0.00000
     15       8.7471      0.00000
     16       9.1133      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2298      1.00000
      3      -3.8338      1.00000
      4      -1.9352      1.00000
      5       0.4324      1.00000
      6       1.9454      1.00000
      7       2.7727      1.00122
      8       3.5142     -0.03545
      9       4.4292     -0.00000
     10       4.6335     -0.00000
     11       5.4837     -0.00000
     12       6.0817     -0.00000
     13       6.6365     -0.00000
     14       7.1670     -0.00000
     15       8.7138      0.00000
     16       8.9931      0.00000

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

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2298      1.00000
      3      -3.8338      1.00000
      4      -1.9352      1.00000
      5       0.4324      1.00000
      6       1.9454      1.00000
      7       2.7727      1.00122
      8       3.5142     -0.03545
      9       4.4292     -0.00000
     10       4.6335     -0.00000
     11       5.4837     -0.00000
     12       6.0817     -0.00000
     13       6.6329     -0.00000
     14       7.1821     -0.00000
     15       8.5928     -0.00000
     16       8.9385      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2298      1.00000
      3      -3.8338      1.00000
      4      -1.9352      1.00000
      5       0.4324      1.00000
      6       1.9454      1.00000
      7       2.7727      1.00122
      8       3.5142     -0.03545
      9       4.4292     -0.00000
     10       4.6335     -0.00000
     11       5.4837     -0.00000
     12       6.0817     -0.00000
     13       6.6342     -0.00000
     14       7.1700     -0.00000
     15       8.5148     -0.00000
     16       9.1335      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2298      1.00000
      3      -3.8338      1.00000
      4      -1.9352      1.00000
      5       0.4324      1.00000
      6       1.9454      1.00000
      7       2.7727      1.00122
      8       3.5142     -0.03545
      9       4.4292     -0.00000
     10       4.6335     -0.00000
     11       5.4837     -0.00000
     12       6.0817     -0.00000
     13       6.6333     -0.00000
     14       7.1650     -0.00000
     15       8.7589      0.00000
     16       9.2280      0.00000

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

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8973      1.00000
      2      -2.9854      1.00000
      3      -1.6105      1.00000
      4      -1.1652      1.00000
      5      -0.3521      1.00000
      6       0.2005      1.00000
      7       1.3056      1.00000
      8       2.8128      1.00280
      9       3.1952      0.79512
     10       4.1161     -0.00000
     11       4.8099     -0.00000
     12       5.6198     -0.00000
     13       5.8806     -0.00000
     14       6.7739     -0.00000
     15       7.9937     -0.00000
     16       8.3711     -0.00000

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

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8973      1.00000
      2      -2.9854      1.00000
      3      -1.6105      1.00000
      4      -1.1652      1.00000
      5      -0.3521      1.00000
      6       0.2005      1.00000
      7       1.3056      1.00000
      8       2.8129      1.00281
      9       3.1951      0.79526
     10       4.1161     -0.00000
     11       4.8099     -0.00000
     12       5.6197     -0.00000
     13       5.8811     -0.00000
     14       6.7743     -0.00000
     15       7.9772     -0.00000
     16       8.3652     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8973      1.00000
      2      -2.9854      1.00000
      3      -1.6105      1.00000
      4      -1.1652      1.00000
      5      -0.3521      1.00000
      6       0.2005      1.00000
      7       1.3056      1.00000
      8       2.8128      1.00280
      9       3.1951      0.79535
     10       4.1161     -0.00000
     11       4.8099     -0.00000
     12       5.6197     -0.00000
     13       5.8806     -0.00000
     14       6.7740     -0.00000
     15       8.1789     -0.00000
     16       8.3055     -0.00000

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

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1454      1.00000
      2      -3.2334      1.00000
      3      -1.8468      1.00000
      4      -0.0311      1.00000
      5       1.2517      1.00000
      6       1.2578      1.00000
      7       1.7345      1.00000
      8       2.1622      1.00000
      9       2.9073      1.01376
     10       3.4234      0.02031
     11       4.1977     -0.00000
     12       5.3064     -0.00000
     13       5.3835     -0.00000
     14       6.0483     -0.00000
     15       7.8664     -0.00000
     16       8.2314     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1454      1.00000
      2      -3.2334      1.00000
      3      -1.8468      1.00000
      4      -0.0311      1.00000
      5       1.2517      1.00000
      6       1.2578      1.00000
      7       1.7345      1.00000
      8       2.1622      1.00000
      9       2.9073      1.01376
     10       3.4234      0.02038
     11       4.1977     -0.00000
     12       5.3064     -0.00000
     13       5.3835     -0.00000
     14       6.0483     -0.00000
     15       7.8980     -0.00000
     16       8.0239     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1454      1.00000
      2      -3.2334      1.00000
      3      -1.8469      1.00000
      4      -0.0312      1.00000
      5       1.2517      1.00000
      6       1.2578      1.00000
      7       1.7345      1.00000
      8       2.1622      1.00000
      9       2.9074      1.01377
     10       3.4234      0.02028
     11       4.1977     -0.00000
     12       5.3064     -0.00000
     13       5.3835     -0.00000
     14       6.0483     -0.00000
     15       7.8962     -0.00000
     16       8.0747     -0.00000

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

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6675      1.00000
      2      -1.6360      1.00000
      3      -0.7734      1.00000
      4      -0.7553      1.00000
      5       0.3504      1.00000
      6       0.7297      1.00000
      7       1.0464      1.00000
      8       1.7668      1.00000
      9       2.3379      1.00000
     10       2.5977      1.00001
     11       3.9178     -0.00002
     12       5.2121     -0.00000
     13       5.4213     -0.00000
     14       5.6273     -0.00000
     15       7.3385     -0.00000
     16       7.7135     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6675      1.00000
      2      -1.6360      1.00000
      3      -0.7734      1.00000
      4      -0.7553      1.00000
      5       0.3504      1.00000
      6       0.7297      1.00000
      7       1.0464      1.00000
      8       1.7668      1.00000
      9       2.3379      1.00000
     10       2.5977      1.00001
     11       3.9178     -0.00002
     12       5.2120     -0.00000
     13       5.4214     -0.00000
     14       5.6273     -0.00000
     15       7.3058     -0.00000
     16       7.6870     -0.00000
 Fermi energy:         3.2711425939

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8633      1.00000
      2      -9.9589      1.00000
      3      -8.5824      1.00000
      4      -6.6831      1.00000
      5      -4.2553      1.00000
      6      -1.5049      1.00000
      7       1.7406      1.00000
      8       4.6839     -0.00000
      9       5.3620     -0.00000
     10       7.9151     -0.00000
     11       8.0060     -0.00000
     12      11.8906      0.00000
     13      12.2062      0.00000
     14      16.1158      0.00000
     15      16.3166      0.00000
     16      16.7687      0.00000

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

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

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

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8721      1.00000
      2      -8.9655      1.00000
      3      -7.5839      1.00000
      4      -5.6776      1.00000
      5      -3.2310      1.00000
      6      -0.5044      1.00000
      7       2.7318      1.00045
      8       5.5253     -0.00000
      9       6.1837     -0.00000
     10       8.3999     -0.00000
     11       8.7498      0.00000
     12       9.2836      0.00000
     13       9.7240      0.00000
     14      10.7969      0.00000
     15      12.3522      0.00000
     16      12.7600      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8721      1.00000
      2      -8.9655      1.00000
      3      -7.5839      1.00000
      4      -5.6776      1.00000
      5      -3.2310      1.00000
      6      -0.5044      1.00000
      7       2.7318      1.00045
      8       5.5253     -0.00000
      9       6.1837     -0.00000
     10       8.3999     -0.00000
     11       8.7498      0.00000
     12       9.2836      0.00000
     13       9.7241      0.00000
     14      10.7967      0.00000
     15      12.3785      0.00000
     16      12.6388      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8721      1.00000
      2      -8.9655      1.00000
      3      -7.5839      1.00000
      4      -5.6776      1.00000
      5      -3.2310      1.00000
      6      -0.5044      1.00000
      7       2.7318      1.00045
      8       5.5253     -0.00000
      9       6.1837     -0.00000
     10       8.3999     -0.00000
     11       8.7498      0.00000
     12       9.2836      0.00000
     13       9.7240      0.00000
     14      10.7967      0.00000
     15      12.3950      0.00000
     16      12.6346      0.00000

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

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

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

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

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

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

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6498      1.00000
      2      -3.7330      1.00000
      3      -2.3525      1.00000
      4      -1.9163      1.00000
      5      -1.0850      1.00000
      6      -0.5159      1.00000
      7       0.5794      1.00000
      8       2.1899      1.00000
      9       2.6060      1.00001
     10       4.6559     -0.00000
     11       4.8817     -0.00000
     12       7.1655     -0.00000
     13       7.6262     -0.00000
     14       9.7949      0.00000
     15      10.0398      0.00000
     16      10.5157      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6498      1.00000
      2      -3.7330      1.00000
      3      -2.3525      1.00000
      4      -1.9163      1.00000
      5      -1.0850      1.00000
      6      -0.5159      1.00000
      7       0.5794      1.00000
      8       2.1900      1.00000
      9       2.6060      1.00001
     10       4.6559     -0.00000
     11       4.8817     -0.00000
     12       7.1655     -0.00000
     13       7.6268     -0.00000
     14       9.8782      0.00000
     15      10.2968      0.00000
     16      10.6810      0.00000

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

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1200      1.00000
      2      -9.2140      1.00000
      3      -7.8336      1.00000
      4      -5.9289      1.00000
      5      -3.4864      1.00000
      6      -0.7534      1.00000
      7       2.4915      1.00000
      8       5.3262     -0.00000
      9       5.9817     -0.00000
     10       8.4940     -0.00000
     11       8.5562     -0.00000
     12      11.0148      0.00000
     13      11.0548      0.00000
     14      11.5455      0.00000
     15      11.7855      0.00000
     16      12.5932      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1200      1.00000
      2      -9.2140      1.00000
      3      -7.8336      1.00000
      4      -5.9289      1.00000
      5      -3.4864      1.00000
      6      -0.7534      1.00000
      7       2.4915      1.00000
      8       5.3262     -0.00000
      9       5.9817     -0.00000
     10       8.4940     -0.00000
     11       8.5562     -0.00000
     12      11.0117      0.00000
     13      11.0473      0.00000
     14      11.5596      0.00000
     15      11.6753      0.00000
     16      12.6001      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1200      1.00000
      2      -9.2140      1.00000
      3      -7.8336      1.00000
      4      -5.9289      1.00000
      5      -3.4864      1.00000
      6      -0.7534      1.00000
      7       2.4915      1.00000
      8       5.3262     -0.00000
      9       5.9817     -0.00000
     10       8.4940     -0.00000
     11       8.5562     -0.00000
     12      11.0131      0.00000
     13      11.0468      0.00000
     14      11.5519      0.00000
     15      11.7577      0.00000
     16      12.6056      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1283      1.00000
      2      -8.2200      1.00000
      3      -6.8345      1.00000
      4      -4.9243      1.00000
      5      -2.4688      1.00000
      6       0.2370      1.00000
      7       3.4204      0.02620
      8       6.0130     -0.00000
      9       6.7328     -0.00000
     10       7.3125     -0.00000
     11       7.8978     -0.00000
     12       8.9758      0.00000
     13       9.1596      0.00000
     14       9.5958      0.00000
     15       9.8184      0.00000
     16      10.4578      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1283      1.00000
      2      -8.2200      1.00000
      3      -6.8345      1.00000
      4      -4.9243      1.00000
      5      -2.4688      1.00000
      6       0.2370      1.00000
      7       3.4204      0.02619
      8       6.0130     -0.00000
      9       6.7328     -0.00000
     10       7.3125     -0.00000
     11       7.8978     -0.00000
     12       8.9781      0.00000
     13       9.1689      0.00000
     14       9.6009      0.00000
     15       9.8409      0.00000
     16      10.4839      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1283      1.00000
      2      -8.2200      1.00000
      3      -6.8345      1.00000
      4      -4.9243      1.00000
      5      -2.4688      1.00000
      6       0.2370      1.00000
      7       3.4204      0.02620
      8       6.0130     -0.00000
      9       6.7328     -0.00000
     10       7.3125     -0.00000
     11       7.8978     -0.00000
     12       8.9758      0.00000
     13       9.1603      0.00000
     14       9.5976      0.00000
     15       9.8201      0.00000
     16      10.3131      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1283      1.00000
      2      -8.2200      1.00000
      3      -6.8345      1.00000
      4      -4.9243      1.00000
      5      -2.4688      1.00000
      6       0.2370      1.00000
      7       3.4204      0.02620
      8       6.0130     -0.00000
      9       6.7328     -0.00000
     10       7.3125     -0.00000
     11       7.8978     -0.00000
     12       8.9757      0.00000
     13       9.1602      0.00000
     14       9.5959      0.00000
     15       9.8194      0.00000
     16      10.2769      0.00000

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

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1283      1.00000
      2      -8.2200      1.00000
      3      -6.8345      1.00000
      4      -4.9243      1.00000
      5      -2.4688      1.00000
      6       0.2370      1.00000
      7       3.4204      0.02619
      8       6.0130     -0.00000
      9       6.7328     -0.00000
     10       7.3125     -0.00000
     11       7.8978     -0.00000
     12       8.9749      0.00000
     13       9.1579      0.00000
     14       9.5949      0.00000
     15       9.8208      0.00000
     16      10.2682      0.00000

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

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

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6386      1.00000
      2      -6.7264      1.00000
      3      -5.3341      1.00000
      4      -3.4220      1.00000
      5      -0.9730      1.00000
      6       1.6264      1.00000
      7       3.2088      0.74673
      8       4.2059     -0.00000
      9       5.1158     -0.00000
     10       5.6002     -0.00000
     11       7.1899     -0.00000
     12       7.5138     -0.00000
     13       8.0480     -0.00000
     14       8.5371     -0.00000
     15       9.0245      0.00000
     16       9.6406      0.00000

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

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6386      1.00000
      2      -6.7264      1.00000
      3      -5.3341      1.00000
      4      -3.4220      1.00000
      5      -0.9730      1.00000
      6       1.6264      1.00000
      7       3.2088      0.74673
      8       4.2059     -0.00000
      9       5.1158     -0.00000
     10       5.6002     -0.00000
     11       7.1899     -0.00000
     12       7.5138     -0.00000
     13       8.0489     -0.00000
     14       8.5269     -0.00000
     15       9.0292      0.00000
     16       9.7885      0.00000

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

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6466      1.00000
      2      -4.7303      1.00000
      3      -3.3363      1.00000
      4      -1.4612      1.00000
      5      -0.2217      1.00000
      6       0.4540      1.00000
      7       1.3262      1.00000
      8       2.4060      1.00000
      9       3.7932     -0.00069
     10       4.1239     -0.00000
     11       6.2533     -0.00000
     12       6.7040     -0.00000
     13       7.7265     -0.00000
     14       8.6086     -0.00000
     15       9.1598      0.00000
     16       9.6941      0.00000

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

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6466      1.00000
      2      -4.7303      1.00000
      3      -3.3363      1.00000
      4      -1.4612      1.00000
      5      -0.2217      1.00000
      6       0.4540      1.00000
      7       1.3262      1.00000
      8       2.4061      1.00000
      9       3.7932     -0.00069
     10       4.1239     -0.00000
     11       6.2534     -0.00000
     12       6.7040     -0.00000
     13       7.7266     -0.00000
     14       8.5271     -0.00000
     15       9.1018      0.00000
     16       9.5301      0.00000

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

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

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

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

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

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

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

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8869      1.00000
      2      -6.9757      1.00000
      3      -5.5843      1.00000
      4      -3.6719      1.00000
      5      -1.2162      1.00000
      6       1.4367      1.00000
      7       4.3248     -0.00000
      8       5.4880     -0.00000
      9       5.8708     -0.00000
     10       6.4796     -0.00000
     11       6.7715     -0.00000
     12       7.3089     -0.00000
     13       7.7823     -0.00000
     14       7.8946     -0.00000
     15       8.0170     -0.00000
     16       9.9764      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8869      1.00000
      2      -6.9757      1.00000
      3      -5.5843      1.00000
      4      -3.6719      1.00000
      5      -1.2162      1.00000
      6       1.4367      1.00000
      7       4.3248     -0.00000
      8       5.4880     -0.00000
      9       5.8708     -0.00000
     10       6.4796     -0.00000
     11       6.7715     -0.00000
     12       7.3089     -0.00000
     13       7.7827     -0.00000
     14       7.8941     -0.00000
     15       8.0166     -0.00000
     16       9.7089      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2298      1.00000
      3      -3.8338      1.00000
      4      -1.9353      1.00000
      5       0.4324      1.00000
      6       1.9453      1.00000
      7       2.7727      1.00122
      8       3.5142     -0.03545
      9       4.4292     -0.00000
     10       4.6335     -0.00000
     11       5.4837     -0.00000
     12       6.0817     -0.00000
     13       6.6372     -0.00000
     14       7.1635     -0.00000
     15       8.5383     -0.00000
     16       8.9487      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2298      1.00000
      3      -3.8338      1.00000
      4      -1.9353      1.00000
      5       0.4324      1.00000
      6       1.9453      1.00000
      7       2.7727      1.00122
      8       3.5142     -0.03545
      9       4.4292     -0.00000
     10       4.6335     -0.00000
     11       5.4837     -0.00000
     12       6.0817     -0.00000
     13       6.6324     -0.00000
     14       7.1658     -0.00000
     15       8.6812     -0.00000
     16       9.2498      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2298      1.00000
      3      -3.8338      1.00000
      4      -1.9353      1.00000
      5       0.4324      1.00000
      6       1.9453      1.00000
      7       2.7727      1.00122
      8       3.5142     -0.03545
      9       4.4292     -0.00000
     10       4.6335     -0.00000
     11       5.4837     -0.00000
     12       6.0817     -0.00000
     13       6.6351     -0.00000
     14       7.1648     -0.00000
     15       8.7046      0.00000
     16       9.2200      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2298      1.00000
      3      -3.8338      1.00000
      4      -1.9353      1.00000
      5       0.4324      1.00000
      6       1.9453      1.00000
      7       2.7727      1.00122
      8       3.5142     -0.03545
      9       4.4292     -0.00000
     10       4.6335     -0.00000
     11       5.4837     -0.00000
     12       6.0817     -0.00000
     13       6.6377     -0.00000
     14       7.1639     -0.00000
     15       8.6083     -0.00000
     16       8.8717      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1443      1.00000
      2      -5.2298      1.00000
      3      -3.8338      1.00000
      4      -1.9353      1.00000
      5       0.4324      1.00000
      6       1.9453      1.00000
      7       2.7727      1.00122
      8       3.5142     -0.03545
      9       4.4292     -0.00000
     10       4.6335     -0.00000
     11       5.4837     -0.00000
     12       6.0817     -0.00000
     13       6.6364     -0.00000
     14       7.1690     -0.00000
     15       8.5396     -0.00000
     16       9.0906      0.00000

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

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.8973      1.00000
      2      -2.9855      1.00000
      3      -1.6106      1.00000
      4      -1.1652      1.00000
      5      -0.3521      1.00000
      6       0.2005      1.00000
      7       1.3055      1.00000
      8       2.8128      1.00280
      9       3.1951      0.79528
     10       4.1161     -0.00000
     11       4.8099     -0.00000
     12       5.6197     -0.00000
     13       5.8808     -0.00000
     14       6.7738     -0.00000
     15       7.9877     -0.00000
     16       8.3026     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8973      1.00000
      2      -2.9855      1.00000
      3      -1.6106      1.00000
      4      -1.1652      1.00000
      5      -0.3521      1.00000
      6       0.2004      1.00000
      7       1.3055      1.00000
      8       2.8129      1.00281
      9       3.1951      0.79545
     10       4.1161     -0.00000
     11       4.8099     -0.00000
     12       5.6197     -0.00000
     13       5.8806     -0.00000
     14       6.7747     -0.00000
     15       7.9377     -0.00000
     16       8.4189     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8973      1.00000
      2      -2.9855      1.00000
      3      -1.6106      1.00000
      4      -1.1652      1.00000
      5      -0.3521      1.00000
      6       0.2004      1.00000
      7       1.3055      1.00000
      8       2.8128      1.00281
      9       3.1951      0.79527
     10       4.1161     -0.00000
     11       4.8099     -0.00000
     12       5.6197     -0.00000
     13       5.8808     -0.00000
     14       6.7743     -0.00000
     15       7.9364     -0.00000
     16       8.3508     -0.00000

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

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.8973      1.00000
      2      -2.9855      1.00000
      3      -1.6106      1.00000
      4      -1.1652      1.00000
      5      -0.3521      1.00000
      6       0.2004      1.00000
      7       1.3055      1.00000
      8       2.8128      1.00280
      9       3.1951      0.79524
     10       4.1161     -0.00000
     11       4.8099     -0.00000
     12       5.6197     -0.00000
     13       5.8806     -0.00000
     14       6.7739     -0.00000
     15       7.9485     -0.00000
     16       8.3699     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.8973      1.00000
      2      -2.9855      1.00000
      3      -1.6106      1.00000
      4      -1.1652      1.00000
      5      -0.3521      1.00000
      6       0.2004      1.00000
      7       1.3055      1.00000
      8       2.8129      1.00281
      9       3.1951      0.79548
     10       4.1161     -0.00000
     11       4.8099     -0.00000
     12       5.6197     -0.00000
     13       5.8805     -0.00000
     14       6.7738     -0.00000
     15       7.9783     -0.00000
     16       8.4209     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1454      1.00000
      2      -3.2334      1.00000
      3      -1.8469      1.00000
      4      -0.0312      1.00000
      5       1.2516      1.00000
      6       1.2578      1.00000
      7       1.7345      1.00000
      8       2.1622      1.00000
      9       2.9073      1.01375
     10       3.4233      0.02039
     11       4.1977     -0.00000
     12       5.3064     -0.00000
     13       5.3834     -0.00000
     14       6.0482     -0.00000
     15       7.8883     -0.00000
     16       8.2050     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1454      1.00000
      2      -3.2334      1.00000
      3      -1.8469      1.00000
      4      -0.0312      1.00000
      5       1.2516      1.00000
      6       1.2578      1.00000
      7       1.7345      1.00000
      8       2.1622      1.00000
      9       2.9073      1.01376
     10       3.4234      0.02034
     11       4.1977     -0.00000
     12       5.3064     -0.00000
     13       5.3834     -0.00000
     14       6.0482     -0.00000
     15       7.8557     -0.00000
     16       7.9622     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1454      1.00000
      2      -3.2334      1.00000
      3      -1.8469      1.00000
      4      -0.0312      1.00000
      5       1.2516      1.00000
      6       1.2578      1.00000
      7       1.7345      1.00000
      8       2.1622      1.00000
      9       2.9073      1.01375
     10       3.4233      0.02040
     11       4.1977     -0.00000
     12       5.3064     -0.00000
     13       5.3835     -0.00000
     14       6.0482     -0.00000
     15       7.8881     -0.00000
     16       8.0745     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6675      1.00000
      2      -1.6360      1.00000
      3      -0.7734      1.00000
      4      -0.7553      1.00000
      5       0.3504      1.00000
      6       0.7297      1.00000
      7       1.0464      1.00000
      8       1.7668      1.00000
      9       2.3379      1.00000
     10       2.5976      1.00001
     11       3.9178     -0.00002
     12       5.2120     -0.00000
     13       5.4213     -0.00000
     14       5.6273     -0.00000
     15       7.3193     -0.00000
     16       7.6960     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6675      1.00000
      2      -1.6360      1.00000
      3      -0.7734      1.00000
      4      -0.7553      1.00000
      5       0.3504      1.00000
      6       0.7297      1.00000
      7       1.0464      1.00000
      8       1.7668      1.00000
      9       2.3379      1.00000
     10       2.5977      1.00001
     11       3.9178     -0.00002
     12       5.2120     -0.00000
     13       5.4214     -0.00000
     14       5.6273     -0.00000
     15       7.3260     -0.00000
     16       7.6356     -0.00000

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


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.063  13.764  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.764  23.489  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.469   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.758  -0.000   0.000
 -0.006  -0.010  -0.000   5.469   0.000  -0.000  15.767  -0.000
  0.000   0.000   0.000   0.000   5.466   0.000  -0.000  15.758
 pseudopotential strength for first ion, spin component:           2
  8.063  13.764   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.764  23.489   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.758   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.767   0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000   0.000  15.758
 total augmentation occupancy for first ion, spin component:           1
116.229 -62.077   0.000  -0.082  -0.000  -0.000  -0.022   0.000
-62.077  33.155  -0.000   0.035   0.000   0.000   0.013  -0.000
  0.000  -0.000   2.115  -0.000   0.000  -0.328   0.000   0.000
 -0.082   0.035  -0.000   1.648   0.000   0.000  -0.253  -0.000
 -0.000   0.000   0.000   0.000   2.115   0.000  -0.000  -0.328
 -0.000   0.000  -0.328   0.000   0.000   0.051  -0.000  -0.000
 -0.022   0.013   0.000  -0.253  -0.000  -0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.328  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.001  -0.001  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.001   0.000   0.000   0.000  -0.000  -0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0010: real time      0.0010
    FORHF :  cpu time    196.3428: real time    197.0435
    FORNL :  cpu time      0.0795: real time      0.0798
    FORCOR:  cpu time      1.1818: real time      1.1845
    OFIELD:  cpu time      0.0002: real time      0.0002

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.189E-04 0.236E-04 0.183E+03   0.514E-13 0.288E-13 -.182E+03   -.214E-04 -.271E-04 -.119E+01
   0.723E-05 -.110E-04 0.917E+02   -.167E-14 0.633E-14 -.918E+02   -.638E-05 0.193E-04 0.255E+00
   0.433E-05 0.163E-04 -.579E-01   -.137E-12 -.866E-13 0.577E-01   -.741E-05 -.190E-04 -.640E-03
   0.177E-04 -.362E-05 -.918E+02   0.138E-12 0.795E-13 0.919E+02   -.213E-04 0.164E-04 -.229E+00
   0.933E-05 0.150E-04 -.183E+03   -.464E-13 -.245E-13 0.182E+03   -.135E-04 -.175E-04 0.117E+01
 -----------------------------------------------------------------------------------------------
   0.609E-04 0.418E-04 -.699E-03   0.439E-14 0.346E-14 0.000E+00   -.699E-04 -.279E-04 -.264E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000        -0.000000     -0.000006     -0.076555
      0.00000      0.00000      2.34215         0.000003      0.000006      0.143261
      1.42873      0.82488      4.66621        -0.000001     -0.000005     -0.000062
      2.85746      1.64976      6.99028         0.000000      0.000010     -0.132030
      0.00000      0.00000      9.33728        -0.000001     -0.000005      0.065387
 -----------------------------------------------------------------------------------
    total drift:                               -0.000012      0.000013     -0.003527


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88629142 eV

  energy  without entropy=      -13.88437911  energy(sigma->0) =      -13.88565398
 
 d Force = 0.3343599E-02[ 0.281E-02, 0.388E-02]  d Energy = 0.3420152E-02-0.766E-04
 d Force =-0.7751671E+00[-0.780E+00,-0.770E+00]  d Ewald  =-0.7751663E+00-0.860E-06


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


    POTLOK:  cpu time      1.1880: real time      1.1907


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


 Steepest descent step on ions:
 trial-energy change:   -0.003420  1 .order   -0.003344   -0.003880   -0.002807
  (g-gl).g = 0.388E-02      g.g   = 0.388E-02  gl.gl    = 0.000E+00
 g(Force)  = 0.388E-02   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   2.31454  (harmonic =   3.61756) maximal distance =0.02094161
 next E    =   -13.888310   (d E  =  -0.00544)


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


    WAVPRE:  cpu time      0.0034: real time      0.0897
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0510: real time      0.0511
    POTLOK:  cpu time      1.1885: real time      1.1911
    EDDIAG:  cpu time    254.8091: real time    255.8023
    CHARGE:  cpu time      0.1132: real time      0.1136
 writing wavefunctions
     LOOP+:  cpu time   3769.7559: real time   3784.1727


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


    POTLOK:  cpu time      0.4198: real time      0.4212
    SETDIJ:  cpu time      0.7657: real time      0.7670
    TRIAL :  cpu time    252.5862: real time    253.5123
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1128: real time      0.1132
    --------------------------------------------
      LOOP:  cpu time    253.8887: real time    254.8225

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3873187E-02  (-0.3580453E-02)
 number of electron      15.0000000 magnetization      -0.0000259
 augmentation part       -0.0011668 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.42664058
  -Hartree energ DENC   =      -707.94603570
  -exchange      EXHF   =        33.33294008
  -V(xc)+E(xc)   XCENC  =       -83.53200445
  PAW double counting   =    101564.25362350  -101463.30016653
  entropy T*S    EENTRO =        -0.00031249
  eigenvalues    EBANDS =       -33.69859072
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88241234 eV

  energy without entropy =      -13.88209985  energy(sigma->0) =      -13.88230818
  exchange ACFDT corr.  =        -0.00304886  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4190: real time      0.4204
    SETDIJ:  cpu time      0.7655: real time      0.7668
    TRIAL :  cpu time    252.2442: real time    253.1871
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1142: real time      0.1146
    --------------------------------------------
      LOOP:  cpu time    253.5455: real time    254.4915

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2724851E-02  (-0.2732602E-02)
 number of electron      15.0000000 magnetization      -0.0000261
 augmentation part       -0.0011594 magnetization      -0.0000009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.42664058
  -Hartree energ DENC   =      -707.15576491
  -exchange      EXHF   =        33.32887161
  -V(xc)+E(xc)   XCENC  =       -83.53356775
  PAW double counting   =    101550.41417138  -101449.46058040
  entropy T*S    EENTRO =        -0.00032377
  eigenvalues    EBANDS =       -34.48597946
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88513720 eV

  energy without entropy =      -13.88481342  energy(sigma->0) =      -13.88502927
  exchange ACFDT corr.  =        -0.00308373  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4210: real time      0.4224
    SETDIJ:  cpu time      0.7691: real time      0.7706
    TRIAL :  cpu time    253.2049: real time    254.2005
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1135: real time      0.1139
    --------------------------------------------
      LOOP:  cpu time    254.5110: real time    255.5099

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1963594E-02  (-0.1337825E-02)
 number of electron      15.0000000 magnetization      -0.0000261
 augmentation part       -0.0011641 magnetization      -0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.42664058
  -Hartree energ DENC   =      -706.70924349
  -exchange      EXHF   =        33.32593852
  -V(xc)+E(xc)   XCENC  =       -83.53478605
  PAW double counting   =    101537.74167224  -101436.78801250
  entropy T*S    EENTRO =        -0.00023708
  eigenvalues    EBANDS =       -34.93037056
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88710079 eV

  energy without entropy =      -13.88686371  energy(sigma->0) =      -13.88702176
  exchange ACFDT corr.  =        -0.00309749  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4188: real time      0.4202
    SETDIJ:  cpu time      0.7649: real time      0.7662
    TRIAL :  cpu time    253.4925: real time    254.4383
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1134: real time      0.1138
    --------------------------------------------
      LOOP:  cpu time    254.7920: real time    255.7409

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9582839E-03  (-0.6578042E-03)
 number of electron      15.0000000 magnetization      -0.0000259
 augmentation part       -0.0011716 magnetization      -0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.42664058
  -Hartree energ DENC   =      -706.78485846
  -exchange      EXHF   =        33.32579355
  -V(xc)+E(xc)   XCENC  =       -83.53502820
  PAW double counting   =    101531.90905878  -101430.95553250
  entropy T*S    EENTRO =        -0.00016047
  eigenvalues    EBANDS =       -34.85527999
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88805907 eV

  energy without entropy =      -13.88789861  energy(sigma->0) =      -13.88800558
  exchange ACFDT corr.  =        -0.00305679  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4190: real time      0.4204
    SETDIJ:  cpu time      0.7675: real time      0.7688
    TRIAL :  cpu time    253.7018: real time    254.6245
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1131: real time      0.1135
    --------------------------------------------
      LOOP:  cpu time    255.0039: real time    255.9296

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4715968E-03  (-0.4000747E-03)
 number of electron      15.0000000 magnetization      -0.0000254
 augmentation part       -0.0011739 magnetization      -0.0000011

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.42664058
  -Hartree energ DENC   =      -706.94623601
  -exchange      EXHF   =        33.32696697
  -V(xc)+E(xc)   XCENC  =       -83.53474938
  PAW double counting   =    101534.50575022  -101433.55233917
  entropy T*S    EENTRO =        -0.00013309
  eigenvalues    EBANDS =       -34.69578767
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88853067 eV

  energy without entropy =      -13.88839758  energy(sigma->0) =      -13.88848631
  exchange ACFDT corr.  =        -0.00301351  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4191: real time      0.4204
    SETDIJ:  cpu time      0.7637: real time      0.7652
    TRIAL :  cpu time    252.0840: real time    253.0087
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1124: real time      0.1128
    --------------------------------------------
      LOOP:  cpu time    253.3817: real time    254.3097

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2944683E-03  (-0.2003778E-03)
 number of electron      15.0000000 magnetization      -0.0000247
 augmentation part       -0.0011709 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.42664058
  -Hartree energ DENC   =      -706.97386580
  -exchange      EXHF   =        33.32808777
  -V(xc)+E(xc)   XCENC  =       -83.53441220
  PAW double counting   =    101545.17585889  -101444.22259061
  entropy T*S    EENTRO =        -0.00012165
  eigenvalues    EBANDS =       -34.66979492
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88882514 eV

  energy without entropy =      -13.88870348  energy(sigma->0) =      -13.88878459
  exchange ACFDT corr.  =        -0.00298704  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4196: real time      0.4209
    SETDIJ:  cpu time      0.7685: real time      0.7698
    TRIAL :  cpu time    252.2547: real time    253.1782
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1136: real time      0.1140
    --------------------------------------------
      LOOP:  cpu time    253.5589: real time    254.4854

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1447793E-03  (-0.1037598E-03)
 number of electron      15.0000000 magnetization      -0.0000239
 augmentation part       -0.0011643 magnetization      -0.0000006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.42664058
  -Hartree energ DENC   =      -706.96455702
  -exchange      EXHF   =        33.32890019
  -V(xc)+E(xc)   XCENC  =       -83.53413086
  PAW double counting   =    101560.60579257  -101459.65260197
  entropy T*S    EENTRO =        -0.00009730
  eigenvalues    EBANDS =       -34.68027600
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88896992 eV

  energy without entropy =      -13.88887261  energy(sigma->0) =      -13.88893748
  exchange ACFDT corr.  =        -0.00296922  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4195: real time      0.4208
    SETDIJ:  cpu time      0.7682: real time      0.7694
    TRIAL :  cpu time    253.4174: real time    254.3468
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1128: real time      0.1132
    --------------------------------------------
      LOOP:  cpu time    254.7204: real time    255.6528

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7922829E-04  (-0.7155131E-04)
 number of electron      15.0000000 magnetization      -0.0000229
 augmentation part       -0.0011555 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.42664058
  -Hartree energ DENC   =      -707.01076268
  -exchange      EXHF   =        33.32948441
  -V(xc)+E(xc)   XCENC  =       -83.53391150
  PAW double counting   =    101577.77076202  -101476.81755974
  entropy T*S    EENTRO =        -0.00006828
  eigenvalues    EBANDS =       -34.63498917
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88904915 eV

  energy without entropy =      -13.88898087  energy(sigma->0) =      -13.88902639
  exchange ACFDT corr.  =        -0.00295104  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4216: real time      0.4229
    SETDIJ:  cpu time      0.7640: real time      0.7653
    TRIAL :  cpu time    253.1846: real time    254.1524
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1131: real time      0.1136
    --------------------------------------------
      LOOP:  cpu time    254.4857: real time    255.4566

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5604574E-04  (-0.4327384E-04)
 number of electron      15.0000000 magnetization      -0.0000217
 augmentation part       -0.0011457 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.42664058
  -Hartree energ DENC   =      -707.06592343
  -exchange      EXHF   =        33.32972087
  -V(xc)+E(xc)   XCENC  =       -83.53381391
  PAW double counting   =    101594.60440860  -101493.65118964
  entropy T*S    EENTRO =        -0.00005108
  eigenvalues    EBANDS =       -34.58026424
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88910519 eV

  energy without entropy =      -13.88905412  energy(sigma->0) =      -13.88908817
  exchange ACFDT corr.  =        -0.00293487  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4185: real time      0.4201
    SETDIJ:  cpu time      0.7637: real time      0.7653
    TRIAL :  cpu time    253.6911: real time    254.6259
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1136: real time      0.1140
    --------------------------------------------
      LOOP:  cpu time    254.9895: real time    255.9278

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3469033E-04  (-0.2530364E-04)
 number of electron      15.0000000 magnetization      -0.0000205
 augmentation part       -0.0011361 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.42664058
  -Hartree energ DENC   =      -707.06540260
  -exchange      EXHF   =        33.32958462
  -V(xc)+E(xc)   XCENC  =       -83.53385084
  PAW double counting   =    101609.96057756  -101509.00731322
  entropy T*S    EENTRO =        -0.00004359
  eigenvalues    EBANDS =       -34.58070916
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88913988 eV

  energy without entropy =      -13.88909629  energy(sigma->0) =      -13.88912535
  exchange ACFDT corr.  =        -0.00292508  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4209: real time      0.4223
    SETDIJ:  cpu time      0.7647: real time      0.7660
    TRIAL :  cpu time    253.1194: real time    254.0563
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1136: real time      0.1141
    --------------------------------------------
      LOOP:  cpu time    254.4210: real time    255.3611

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1945802E-04  (-0.1309712E-04)
 number of electron      15.0000000 magnetization      -0.0000192
 augmentation part       -0.0011279 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.42664058
  -Hartree energ DENC   =      -707.02697017
  -exchange      EXHF   =        33.32931774
  -V(xc)+E(xc)   XCENC  =       -83.53394034
  PAW double counting   =    101623.84783671  -101522.89452060
  entropy T*S    EENTRO =        -0.00003493
  eigenvalues    EBANDS =       -34.61886391
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88915934 eV

  energy without entropy =      -13.88912441  energy(sigma->0) =      -13.88914770
  exchange ACFDT corr.  =        -0.00291953  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4204: real time      0.4220
    SETDIJ:  cpu time      0.7659: real time      0.7676
    TRIAL :  cpu time    253.0237: real time    254.0780
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1125: real time      0.1129
    --------------------------------------------
      LOOP:  cpu time    254.3250: real time    255.3830

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1005763E-04  (-0.7092074E-05)
 number of electron      15.0000000 magnetization      -0.0000180
 augmentation part       -0.0011215 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.42664058
  -Hartree energ DENC   =      -707.00419471
  -exchange      EXHF   =        33.32918051
  -V(xc)+E(xc)   XCENC  =       -83.53399251
  PAW double counting   =    101636.56442575  -101535.61109560
  entropy T*S    EENTRO =        -0.00002236
  eigenvalues    EBANDS =       -34.64148274
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88916940 eV

  energy without entropy =      -13.88914704  energy(sigma->0) =      -13.88916194
  exchange ACFDT corr.  =        -0.00291369  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4218: real time      0.4232
    SETDIJ:  cpu time      0.7660: real time      0.7673
    TRIAL :  cpu time    252.4972: real time    253.4176
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    252.7948: real time    253.7169
    CHARGE:  cpu time      0.1119: real time      0.1123
    --------------------------------------------
      LOOP:  cpu time    506.5946: real time    508.4401

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5636185E-05  (-0.3832055E-05)
 number of electron      15.0000000 magnetization      -0.0000169
 augmentation part       -0.0011166 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       408.42664058
  -Hartree energ DENC   =      -707.01058260
  -exchange      EXHF   =        33.32929445
  -V(xc)+E(xc)   XCENC  =       -83.53399215
  PAW double counting   =    101647.89760053  -101546.94426860
  entropy T*S    EENTRO =        -0.00001043
  eigenvalues    EBANDS =       -34.63514381
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88917503 eV

  energy without entropy =      -13.88916460  energy(sigma->0) =      -13.88917156
  exchange ACFDT corr.  =        -0.00290653  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0258


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8067       2 -69.7027       3 -69.7611       4 -69.7064       5 -69.8142
 
 
 
 E-fermi :   3.2652     XC(G=0):  -5.1125     alpha+bet : -8.9779

 Fermi energy:         3.2651547566

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8726      1.00000
      2      -9.9288      1.00000
      3      -8.5653      1.00000
      4      -6.7014      1.00000
      5      -4.2507      1.00000
      6      -1.5051      1.00000
      7       1.7561      1.00000
      8       4.6705     -0.00000
      9       5.3569     -0.00000
     10       7.9112     -0.00000
     11       8.0023     -0.00000
     12      11.8867      0.00000
     13      12.2049      0.00000
     14      16.0826      0.00000
     15      16.3009      0.00000
     16      16.6412      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6249      1.00000
      2      -9.6804      1.00000
      3      -8.3157      1.00000
      4      -6.4500      1.00000
      5      -3.9940      1.00000
      6      -1.2543      1.00000
      7       2.0104      1.00000
      8       4.8885     -0.00000
      9       5.5646     -0.00000
     10       8.1107     -0.00000
     11       8.1980     -0.00000
     12      12.0254      0.00000
     13      12.3052      0.00000
     14      12.8369      0.00000
     15      13.6142      0.00000
     16      14.2012      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6249      1.00000
      2      -9.6804      1.00000
      3      -8.3157      1.00000
      4      -6.4500      1.00000
      5      -3.9940      1.00000
      6      -1.2543      1.00000
      7       2.0104      1.00000
      8       4.8885     -0.00000
      9       5.5646     -0.00000
     10       8.1107     -0.00000
     11       8.1980     -0.00000
     12      12.0252      0.00000
     13      12.3051      0.00000
     14      12.8369      0.00000
     15      13.6188      0.00000
     16      14.3219      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6249      1.00000
      2      -9.6804      1.00000
      3      -8.3157      1.00000
      4      -6.4500      1.00000
      5      -3.9940      1.00000
      6      -1.2543      1.00000
      7       2.0104      1.00000
      8       4.8885     -0.00000
      9       5.5646     -0.00000
     10       8.1107     -0.00000
     11       8.1980     -0.00000
     12      12.0253      0.00000
     13      12.3050      0.00000
     14      12.8369      0.00000
     15      13.6154      0.00000
     16      14.5091      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8817      1.00000
      2      -8.9353      1.00000
      3      -7.5667      1.00000
      4      -5.6963      1.00000
      5      -3.2267      1.00000
      6      -0.5052      1.00000
      7       2.7463      1.00074
      8       5.5134     -0.00000
      9       6.1785     -0.00000
     10       8.3932     -0.00000
     11       8.7459      0.00000
     12       9.2839      0.00000
     13       9.7422      0.00000
     14      10.8147      0.00000
     15      12.3588      0.00000
     16      12.6556      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8817      1.00000
      2      -8.9353      1.00000
      3      -7.5667      1.00000
      4      -5.6963      1.00000
      5      -3.2267      1.00000
      6      -0.5052      1.00000
      7       2.7463      1.00074
      8       5.5134     -0.00000
      9       6.1785     -0.00000
     10       8.3932     -0.00000
     11       8.7459      0.00000
     12       9.2838      0.00000
     13       9.7422      0.00000
     14      10.8147      0.00000
     15      12.6095      0.00000
     16      12.8246      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8817      1.00000
      2      -8.9353      1.00000
      3      -7.5667      1.00000
      4      -5.6963      1.00000
      5      -3.2267      1.00000
      6      -0.5052      1.00000
      7       2.7463      1.00074
      8       5.5134     -0.00000
      9       6.1785     -0.00000
     10       8.3932     -0.00000
     11       8.7459      0.00000
     12       9.2839      0.00000
     13       9.7420      0.00000
     14      10.8147      0.00000
     15      12.3191      0.00000
     16      12.6330      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6419      1.00000
      2      -7.6919      1.00000
      3      -6.3171      1.00000
      4      -4.4416      1.00000
      5      -1.9607      1.00000
      6       0.7175      1.00000
      7       3.7544     -0.00148
      8       5.0316     -0.00000
      9       5.9782     -0.00000
     10       6.7159     -0.00000
     11       7.1834     -0.00000
     12       7.3345     -0.00000
     13       8.8129      0.00000
     14       9.7224      0.00000
     15       9.9654      0.00000
     16      11.3985      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6419      1.00000
      2      -7.6919      1.00000
      3      -6.3171      1.00000
      4      -4.4416      1.00000
      5      -1.9607      1.00000
      6       0.7175      1.00000
      7       3.7544     -0.00148
      8       5.0316     -0.00000
      9       5.9782     -0.00000
     10       6.7159     -0.00000
     11       7.1834     -0.00000
     12       7.3345     -0.00000
     13       8.8129      0.00000
     14       9.7207      0.00000
     15       9.9642      0.00000
     16      10.8724      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6419      1.00000
      2      -7.6919      1.00000
      3      -6.3171      1.00000
      4      -4.4416      1.00000
      5      -1.9607      1.00000
      6       0.7175      1.00000
      7       3.7544     -0.00148
      8       5.0316     -0.00000
      9       5.9782     -0.00000
     10       6.7159     -0.00000
     11       7.1834     -0.00000
     12       7.3345     -0.00000
     13       8.8129      0.00000
     14       9.7208      0.00000
     15       9.9642      0.00000
     16      10.8742      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9029      1.00000
      2      -5.9473      1.00000
      3      -4.5660      1.00000
      4      -2.6958      1.00000
      5      -0.2782      1.00000
      6       1.2102      1.00000
      7       2.1082      1.00000
      8       2.8713      1.00888
      9       3.7822     -0.00078
     10       5.4756     -0.00000
     11       5.7132     -0.00000
     12       7.7248     -0.00000
     13       8.1996     -0.00000
     14       8.6826     -0.00000
     15       9.9844      0.00000
     16      11.1406      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9029      1.00000
      2      -5.9473      1.00000
      3      -4.5660      1.00000
      4      -2.6958      1.00000
      5      -0.2782      1.00000
      6       1.2102      1.00000
      7       2.1082      1.00000
      8       2.8713      1.00887
      9       3.7822     -0.00078
     10       5.4756     -0.00000
     11       5.7132     -0.00000
     12       7.7248     -0.00000
     13       8.1999     -0.00000
     14       8.6826     -0.00000
     15      10.1193      0.00000
     16      11.0313      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9029      1.00000
      2      -5.9473      1.00000
      3      -4.5660      1.00000
      4      -2.6958      1.00000
      5      -0.2782      1.00000
      6       1.2102      1.00000
      7       2.1082      1.00000
      8       2.8713      1.00887
      9       3.7822     -0.00078
     10       5.4756     -0.00000
     11       5.7132     -0.00000
     12       7.7248     -0.00000
     13       8.1995     -0.00000
     14       8.6826     -0.00000
     15       9.9676      0.00000
     16      10.9374      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6608      1.00000
      2      -3.7015      1.00000
      3      -2.3341      1.00000
      4      -1.9281      1.00000
      5      -1.0607      1.00000
      6      -0.5214      1.00000
      7       0.5887      1.00000
      8       2.1863      1.00000
      9       2.5943      1.00001
     10       4.6616     -0.00000
     11       4.8771     -0.00000
     12       7.1635     -0.00000
     13       7.6382     -0.00000
     14       9.7902      0.00000
     15      10.0054      0.00000
     16      10.5052      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6608      1.00000
      2      -3.7015      1.00000
      3      -2.3340      1.00000
      4      -1.9281      1.00000
      5      -1.0607      1.00000
      6      -0.5214      1.00000
      7       0.5887      1.00000
      8       2.1863      1.00000
      9       2.5943      1.00001
     10       4.6616     -0.00000
     11       4.8771     -0.00000
     12       7.1635     -0.00000
     13       7.6382     -0.00000
     14       9.7842      0.00000
     15      10.0048      0.00000
     16      10.5087      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6608      1.00000
      2      -3.7015      1.00000
      3      -2.3340      1.00000
      4      -1.9281      1.00000
      5      -1.0607      1.00000
      6      -0.5214      1.00000
      7       0.5887      1.00000
      8       2.1863      1.00000
      9       2.5943      1.00001
     10       4.6616     -0.00000
     11       4.8771     -0.00000
     12       7.1635     -0.00000
     13       7.6382     -0.00000
     14       9.7859      0.00000
     15       9.9943      0.00000
     16      10.5082      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1294      1.00000
      2      -9.1837      1.00000
      3      -7.8164      1.00000
      4      -5.9475      1.00000
      5      -3.4820      1.00000
      6      -0.7541      1.00000
      7       2.5064      1.00000
      8       5.3138     -0.00000
      9       5.9766     -0.00000
     10       8.4902     -0.00000
     11       8.5525     -0.00000
     12      11.0022      0.00000
     13      11.0331      0.00000
     14      11.5651      0.00000
     15      11.7203      0.00000
     16      12.6434      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1294      1.00000
      2      -9.1837      1.00000
      3      -7.8164      1.00000
      4      -5.9475      1.00000
      5      -3.4820      1.00000
      6      -0.7541      1.00000
      7       2.5064      1.00000
      8       5.3138     -0.00000
      9       5.9766     -0.00000
     10       8.4902     -0.00000
     11       8.5526     -0.00000
     12      10.9969      0.00000
     13      11.0370      0.00000
     14      11.5561      0.00000
     15      11.7837      0.00000
     16      12.6063      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1294      1.00000
      2      -9.1837      1.00000
      3      -7.8164      1.00000
      4      -5.9475      1.00000
      5      -3.4820      1.00000
      6      -0.7541      1.00000
      7       2.5064      1.00000
      8       5.3138     -0.00000
      9       5.9766     -0.00000
     10       8.4902     -0.00000
     11       8.5526     -0.00000
     12      10.9967      0.00000
     13      11.0367      0.00000
     14      11.5584      0.00000
     15      11.7459      0.00000
     16      12.6172      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1380      1.00000
      2      -8.1895      1.00000
      3      -6.8172      1.00000
      4      -4.9433      1.00000
      5      -2.4647      1.00000
      6       0.2358      1.00000
      7       3.4334      0.00089
      8       6.0046     -0.00000
      9       6.7258     -0.00000
     10       7.3003     -0.00000
     11       7.9278     -0.00000
     12       8.9696      0.00000
     13       9.1715      0.00000
     14       9.5913      0.00000
     15       9.8199      0.00000
     16      10.2715      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1380      1.00000
      2      -8.1895      1.00000
      3      -6.8172      1.00000
      4      -4.9433      1.00000
      5      -2.4647      1.00000
      6       0.2358      1.00000
      7       3.4334      0.00089
      8       6.0046     -0.00000
      9       6.7258     -0.00000
     10       7.3003     -0.00000
     11       7.9278     -0.00000
     12       8.9697      0.00000
     13       9.1715      0.00000
     14       9.5942      0.00000
     15       9.8167      0.00000
     16      10.2766      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1380      1.00000
      2      -8.1895      1.00000
      3      -6.8172      1.00000
      4      -4.9433      1.00000
      5      -2.4647      1.00000
      6       0.2358      1.00000
      7       3.4334      0.00089
      8       6.0046     -0.00000
      9       6.7258     -0.00000
     10       7.3003     -0.00000
     11       7.9278     -0.00000
     12       8.9694      0.00000
     13       9.1714      0.00000
     14       9.5917      0.00000
     15       9.8208      0.00000
     16      10.2908      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1380      1.00000
      2      -8.1895      1.00000
      3      -6.8172      1.00000
      4      -4.9433      1.00000
      5      -2.4647      1.00000
      6       0.2358      1.00000
      7       3.4334      0.00089
      8       6.0046     -0.00000
      9       6.7258     -0.00000
     10       7.3003     -0.00000
     11       7.9278     -0.00000
     12       8.9694      0.00000
     13       9.1713      0.00000
     14       9.5923      0.00000
     15       9.8177      0.00000
     16      10.2704      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1380      1.00000
      2      -8.1895      1.00000
      3      -6.8172      1.00000
      4      -4.9433      1.00000
      5      -2.4647      1.00000
      6       0.2358      1.00000
      7       3.4334      0.00088
      8       6.0046     -0.00000
      9       6.7258     -0.00000
     10       7.3003     -0.00000
     11       7.9278     -0.00000
     12       8.9706      0.00000
     13       9.1718      0.00000
     14       9.5932      0.00000
     15       9.8167      0.00000
     16      10.3069      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1380      1.00000
      2      -8.1895      1.00000
      3      -6.8172      1.00000
      4      -4.9433      1.00000
      5      -2.4647      1.00000
      6       0.2358      1.00000
      7       3.4334      0.00089
      8       6.0046     -0.00000
      9       6.7258     -0.00000
     10       7.3003     -0.00000
     11       7.9278     -0.00000
     12       8.9695      0.00000
     13       9.1714      0.00000
     14       9.5915      0.00000
     15       9.8184      0.00000
     16      10.2722      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6486      1.00000
      2      -6.6956      1.00000
      3      -5.3165      1.00000
      4      -3.4413      1.00000
      5      -0.9692      1.00000
      6       1.6250      1.00000
      7       3.1980      0.76485
      8       4.2330     -0.00000
      9       5.1336     -0.00000
     10       5.6149     -0.00000
     11       7.1704     -0.00000
     12       7.5058     -0.00000
     13       8.0424     -0.00000
     14       8.5118     -0.00000
     15       9.0401      0.00000
     16       9.6520      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6486      1.00000
      2      -6.6956      1.00000
      3      -5.3165      1.00000
      4      -3.4413      1.00000
      5      -0.9692      1.00000
      6       1.6250      1.00000
      7       3.1980      0.76488
      8       4.2330     -0.00000
      9       5.1336     -0.00000
     10       5.6149     -0.00000
     11       7.1704     -0.00000
     12       7.5058     -0.00000
     13       8.0416     -0.00000
     14       8.5089     -0.00000
     15       9.0404      0.00000
     16       9.6440      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6486      1.00000
      2      -6.6956      1.00000
      3      -5.3165      1.00000
      4      -3.4413      1.00000
      5      -0.9692      1.00000
      6       1.6250      1.00000
      7       3.1980      0.76486
      8       4.2330     -0.00000
      9       5.1336     -0.00000
     10       5.6149     -0.00000
     11       7.1704     -0.00000
     12       7.5059     -0.00000
     13       8.0413     -0.00000
     14       8.5102     -0.00000
     15       9.0442      0.00000
     16       9.6448      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6486      1.00000
      2      -6.6956      1.00000
      3      -5.3165      1.00000
      4      -3.4413      1.00000
      5      -0.9692      1.00000
      6       1.6250      1.00000
      7       3.1980      0.76485
      8       4.2330     -0.00000
      9       5.1336     -0.00000
     10       5.6149     -0.00000
     11       7.1704     -0.00000
     12       7.5058     -0.00000
     13       8.0417     -0.00000
     14       8.5103     -0.00000
     15       9.0428      0.00000
     16       9.6454      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6486      1.00000
      2      -6.6956      1.00000
      3      -5.3165      1.00000
      4      -3.4413      1.00000
      5      -0.9692      1.00000
      6       1.6250      1.00000
      7       3.1980      0.76485
      8       4.2330     -0.00000
      9       5.1336     -0.00000
     10       5.6149     -0.00000
     11       7.1704     -0.00000
     12       7.5058     -0.00000
     13       8.0413     -0.00000
     14       8.5095     -0.00000
     15       9.0391      0.00000
     16       9.6737      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6486      1.00000
      2      -6.6956      1.00000
      3      -5.3165      1.00000
      4      -3.4413      1.00000
      5      -0.9692      1.00000
      6       1.6250      1.00000
      7       3.1980      0.76489
      8       4.2330     -0.00000
      9       5.1336     -0.00000
     10       5.6149     -0.00000
     11       7.1704     -0.00000
     12       7.5058     -0.00000
     13       8.0412     -0.00000
     14       8.5084     -0.00000
     15       9.0421      0.00000
     16       9.9268      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6572      1.00000
      2      -4.6990      1.00000
      3      -3.3181      1.00000
      4      -1.4796      1.00000
      5      -0.2352      1.00000
      6       0.4784      1.00000
      7       1.3384      1.00000
      8       2.4219      1.00000
      9       3.7925     -0.00061
     10       4.1049     -0.00000
     11       6.2536     -0.00000
     12       6.7138     -0.00000
     13       7.7236     -0.00000
     14       8.5139     -0.00000
     15       9.0490      0.00000
     16       9.7001      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6572      1.00000
      2      -4.6990      1.00000
      3      -3.3181      1.00000
      4      -1.4796      1.00000
      5      -0.2352      1.00000
      6       0.4784      1.00000
      7       1.3384      1.00000
      8       2.4219      1.00000
      9       3.7925     -0.00061
     10       4.1049     -0.00000
     11       6.2536     -0.00000
     12       6.7138     -0.00000
     13       7.7235     -0.00000
     14       8.4710     -0.00000
     15       9.2412      0.00000
     16       9.7277      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6572      1.00000
      2      -4.6990      1.00000
      3      -3.3181      1.00000
      4      -1.4796      1.00000
      5      -0.2352      1.00000
      6       0.4784      1.00000
      7       1.3384      1.00000
      8       2.4219      1.00000
      9       3.7925     -0.00061
     10       4.1048     -0.00000
     11       6.2536     -0.00000
     12       6.7138     -0.00000
     13       7.7344     -0.00000
     14       8.4617     -0.00000
     15       8.9428      0.00000
     16       9.5063      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6572      1.00000
      2      -4.6990      1.00000
      3      -3.3181      1.00000
      4      -1.4796      1.00000
      5      -0.2352      1.00000
      6       0.4784      1.00000
      7       1.3384      1.00000
      8       2.4219      1.00000
      9       3.7925     -0.00061
     10       4.1049     -0.00000
     11       6.2536     -0.00000
     12       6.7138     -0.00000
     13       7.7277     -0.00000
     14       8.5093     -0.00000
     15       8.9409      0.00000
     16       9.6437      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6572      1.00000
      2      -4.6990      1.00000
      3      -3.3181      1.00000
      4      -1.4796      1.00000
      5      -0.2352      1.00000
      6       0.4784      1.00000
      7       1.3384      1.00000
      8       2.4219      1.00000
      9       3.7925     -0.00061
     10       4.1048     -0.00000
     11       6.2536     -0.00000
     12       6.7138     -0.00000
     13       7.7233     -0.00000
     14       8.6038     -0.00000
     15       9.3128      0.00000
     16       9.6475      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6572      1.00000
      2      -4.6990      1.00000
      3      -3.3181      1.00000
      4      -1.4796      1.00000
      5      -0.2352      1.00000
      6       0.4784      1.00000
      7       1.3384      1.00000
      8       2.4219      1.00000
      9       3.7925     -0.00061
     10       4.1049     -0.00000
     11       6.2536     -0.00000
     12       6.7138     -0.00000
     13       7.7259     -0.00000
     14       8.4615     -0.00000
     15       8.9453      0.00000
     16       9.4357      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1778      1.00000
      2      -3.1516      1.00000
      3      -2.2179      1.00000
      4      -2.2106      1.00000
      5      -1.0773      1.00000
      6      -0.6818      1.00000
      7       0.8351      1.00000
      8       1.5941      1.00000
      9       3.5892     -0.02208
     10       3.7375     -0.00210
     11       5.8324     -0.00000
     12       6.2190     -0.00000
     13       7.3912     -0.00000
     14       8.1857     -0.00000
     15       9.0330      0.00000
     16       9.3901      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1778      1.00000
      2      -3.1516      1.00000
      3      -2.2179      1.00000
      4      -2.2106      1.00000
      5      -1.0773      1.00000
      6      -0.6818      1.00000
      7       0.8351      1.00000
      8       1.5941      1.00000
      9       3.5892     -0.02208
     10       3.7375     -0.00210
     11       5.8324     -0.00000
     12       6.2190     -0.00000
     13       7.3913     -0.00000
     14       8.1851     -0.00000
     15       9.0158      0.00000
     16       9.2943      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1778      1.00000
      2      -3.1516      1.00000
      3      -2.2179      1.00000
      4      -2.2106      1.00000
      5      -1.0773      1.00000
      6      -0.6818      1.00000
      7       0.8351      1.00000
      8       1.5941      1.00000
      9       3.5892     -0.02208
     10       3.7375     -0.00210
     11       5.8324     -0.00000
     12       6.2190     -0.00000
     13       7.3913     -0.00000
     14       8.1848     -0.00000
     15       9.0171      0.00000
     16       9.3074      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8969      1.00000
      2      -6.9449      1.00000
      3      -5.5668      1.00000
      4      -3.6912      1.00000
      5      -1.2124      1.00000
      6       1.4351      1.00000
      7       4.3304     -0.00000
      8       5.4793     -0.00000
      9       5.8718     -0.00000
     10       6.5031     -0.00000
     11       6.8066     -0.00000
     12       7.3066     -0.00000
     13       7.7849     -0.00000
     14       7.8903     -0.00000
     15       8.0266     -0.00000
     16       9.5052      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8969      1.00000
      2      -6.9449      1.00000
      3      -5.5668      1.00000
      4      -3.6912      1.00000
      5      -1.2124      1.00000
      6       1.4351      1.00000
      7       4.3304     -0.00000
      8       5.4793     -0.00000
      9       5.8718     -0.00000
     10       6.5032     -0.00000
     11       6.8066     -0.00000
     12       7.3066     -0.00000
     13       7.7856     -0.00000
     14       7.8900     -0.00000
     15       8.0266     -0.00000
     16       9.7188      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8969      1.00000
      2      -6.9449      1.00000
      3      -5.5668      1.00000
      4      -3.6912      1.00000
      5      -1.2124      1.00000
      6       1.4351      1.00000
      7       4.3304     -0.00000
      8       5.4793     -0.00000
      9       5.8718     -0.00000
     10       6.5032     -0.00000
     11       6.8066     -0.00000
     12       7.3066     -0.00000
     13       7.7859     -0.00000
     14       7.8906     -0.00000
     15       8.0268     -0.00000
     16       9.5324      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1547      1.00000
      2      -5.1986      1.00000
      3      -3.8158      1.00000
      4      -1.9546      1.00000
      5       0.4362      1.00000
      6       1.9370      1.00000
      7       2.7862      1.00185
      8       3.5274     -0.03438
      9       4.4448     -0.00000
     10       4.6263     -0.00000
     11       5.5049     -0.00000
     12       6.0750     -0.00000
     13       6.6495     -0.00000
     14       7.1816     -0.00000
     15       8.6484     -0.00000
     16       9.0577      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1547      1.00000
      2      -5.1986      1.00000
      3      -3.8158      1.00000
      4      -1.9546      1.00000
      5       0.4362      1.00000
      6       1.9370      1.00000
      7       2.7862      1.00185
      8       3.5274     -0.03439
      9       4.4448     -0.00000
     10       4.6263     -0.00000
     11       5.5049     -0.00000
     12       6.0749     -0.00000
     13       6.6497     -0.00000
     14       7.1706     -0.00000
     15       8.5524     -0.00000
     16       8.9075      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1547      1.00000
      2      -5.1986      1.00000
      3      -3.8158      1.00000
      4      -1.9546      1.00000
      5       0.4362      1.00000
      6       1.9370      1.00000
      7       2.7862      1.00185
      8       3.5274     -0.03439
      9       4.4448     -0.00000
     10       4.6263     -0.00000
     11       5.5049     -0.00000
     12       6.0749     -0.00000
     13       6.6494     -0.00000
     14       7.1707     -0.00000
     15       8.4895     -0.00000
     16       8.8284      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1547      1.00000
      2      -5.1986      1.00000
      3      -3.8158      1.00000
      4      -1.9546      1.00000
      5       0.4362      1.00000
      6       1.9370      1.00000
      7       2.7862      1.00185
      8       3.5274     -0.03438
      9       4.4448     -0.00000
     10       4.6263     -0.00000
     11       5.5049     -0.00000
     12       6.0749     -0.00000
     13       6.6492     -0.00000
     14       7.1745     -0.00000
     15       8.5481     -0.00000
     16       8.8843      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1547      1.00000
      2      -5.1986      1.00000
      3      -3.8158      1.00000
      4      -1.9546      1.00000
      5       0.4362      1.00000
      6       1.9370      1.00000
      7       2.7862      1.00185
      8       3.5274     -0.03439
      9       4.4448     -0.00000
     10       4.6263     -0.00000
     11       5.5049     -0.00000
     12       6.0749     -0.00000
     13       6.6495     -0.00000
     14       7.1719     -0.00000
     15       8.4864     -0.00000
     16       9.0680      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1547      1.00000
      2      -5.1986      1.00000
      3      -3.8158      1.00000
      4      -1.9546      1.00000
      5       0.4362      1.00000
      6       1.9370      1.00000
      7       2.7862      1.00185
      8       3.5274     -0.03439
      9       4.4448     -0.00000
     10       4.6263     -0.00000
     11       5.5049     -0.00000
     12       6.0750     -0.00000
     13       6.6493     -0.00000
     14       7.1709     -0.00000
     15       8.6999      0.00000
     16       9.2012      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9083      1.00000
      2      -2.9537      1.00000
      3      -1.5919      1.00000
      4      -1.1763      1.00000
      5      -0.3281      1.00000
      6       0.1958      1.00000
      7       1.3151      1.00000
      8       2.8111      1.00305
      9       3.1848      0.80982
     10       4.1049     -0.00000
     11       4.8305     -0.00000
     12       5.6169     -0.00000
     13       5.8942     -0.00000
     14       6.7877     -0.00000
     15       7.9409     -0.00000
     16       8.3332     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9083      1.00000
      2      -2.9537      1.00000
      3      -1.5919      1.00000
      4      -1.1763      1.00000
      5      -0.3281      1.00000
      6       0.1958      1.00000
      7       1.3151      1.00000
      8       2.8111      1.00305
      9       3.1848      0.80981
     10       4.1049     -0.00000
     11       4.8305     -0.00000
     12       5.6169     -0.00000
     13       5.8942     -0.00000
     14       6.7875     -0.00000
     15       7.9520     -0.00000
     16       8.3766     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9083      1.00000
      2      -2.9537      1.00000
      3      -1.5919      1.00000
      4      -1.1763      1.00000
      5      -0.3281      1.00000
      6       0.1958      1.00000
      7       1.3151      1.00000
      8       2.8111      1.00305
      9       3.1848      0.80993
     10       4.1049     -0.00000
     11       4.8305     -0.00000
     12       5.6169     -0.00000
     13       5.8942     -0.00000
     14       6.7876     -0.00000
     15       7.9294     -0.00000
     16       8.4126     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9083      1.00000
      2      -2.9537      1.00000
      3      -1.5919      1.00000
      4      -1.1763      1.00000
      5      -0.3281      1.00000
      6       0.1958      1.00000
      7       1.3151      1.00000
      8       2.8112      1.00305
      9       3.1848      0.80983
     10       4.1049     -0.00000
     11       4.8305     -0.00000
     12       5.6169     -0.00000
     13       5.8943     -0.00000
     14       6.7876     -0.00000
     15       7.9433     -0.00000
     16       8.3573     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9083      1.00000
      2      -2.9537      1.00000
      3      -1.5919      1.00000
      4      -1.1763      1.00000
      5      -0.3281      1.00000
      6       0.1958      1.00000
      7       1.3151      1.00000
      8       2.8111      1.00305
      9       3.1848      0.80989
     10       4.1049     -0.00000
     11       4.8305     -0.00000
     12       5.6169     -0.00000
     13       5.8942     -0.00000
     14       6.7875     -0.00000
     15       8.1100     -0.00000
     16       8.2901     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9083      1.00000
      2      -2.9537      1.00000
      3      -1.5919      1.00000
      4      -1.1763      1.00000
      5      -0.3281      1.00000
      6       0.1958      1.00000
      7       1.3151      1.00000
      8       2.8111      1.00305
      9       3.1848      0.80982
     10       4.1049     -0.00000
     11       4.8305     -0.00000
     12       5.6169     -0.00000
     13       5.8942     -0.00000
     14       6.7876     -0.00000
     15       7.9371     -0.00000
     16       8.4350     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1562      1.00000
      2      -3.2017      1.00000
      3      -1.8281      1.00000
      4      -0.0481      1.00000
      5       1.2365      1.00000
      6       1.2468      1.00000
      7       1.7637      1.00000
      8       2.1846      1.00000
      9       2.9255      1.01871
     10       3.4431     -0.00975
     11       4.2078     -0.00000
     12       5.3051     -0.00000
     13       5.3664     -0.00000
     14       6.0295     -0.00000
     15       7.8715     -0.00000
     16       8.2064     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1562      1.00000
      2      -3.2017      1.00000
      3      -1.8281      1.00000
      4      -0.0481      1.00000
      5       1.2366      1.00000
      6       1.2468      1.00000
      7       1.7637      1.00000
      8       2.1846      1.00000
      9       2.9255      1.01871
     10       3.4431     -0.00972
     11       4.2078     -0.00000
     12       5.3051     -0.00000
     13       5.3664     -0.00000
     14       6.0295     -0.00000
     15       7.8976     -0.00000
     16       7.9550     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1562      1.00000
      2      -3.2017      1.00000
      3      -1.8281      1.00000
      4      -0.0481      1.00000
      5       1.2365      1.00000
      6       1.2468      1.00000
      7       1.7637      1.00000
      8       2.1846      1.00000
      9       2.9255      1.01871
     10       3.4431     -0.00974
     11       4.2078     -0.00000
     12       5.3051     -0.00000
     13       5.3664     -0.00000
     14       6.0295     -0.00000
     15       7.8967     -0.00000
     16       7.9916     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6772      1.00000
      2      -1.6484      1.00000
      3      -0.7494      1.00000
      4      -0.7161      1.00000
      5       0.3726      1.00000
      6       0.7435      1.00000
      7       1.0366      1.00000
      8       1.7864      1.00000
      9       2.3315      1.00000
     10       2.5947      1.00001
     11       3.9165     -0.00002
     12       5.2047     -0.00000
     13       5.4318     -0.00000
     14       5.6135     -0.00000
     15       7.3056     -0.00000
     16       7.6344     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6772      1.00000
      2      -1.6485      1.00000
      3      -0.7494      1.00000
      4      -0.7161      1.00000
      5       0.3726      1.00000
      6       0.7436      1.00000
      7       1.0366      1.00000
      8       1.7864      1.00000
      9       2.3315      1.00000
     10       2.5947      1.00001
     11       3.9165     -0.00002
     12       5.2047     -0.00000
     13       5.4317     -0.00000
     14       5.6135     -0.00000
     15       7.3221     -0.00000
     16       7.7064     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6772      1.00000
      2      -1.6484      1.00000
      3      -0.7494      1.00000
      4      -0.7161      1.00000
      5       0.3726      1.00000
      6       0.7435      1.00000
      7       1.0366      1.00000
      8       1.7864      1.00000
      9       2.3315      1.00000
     10       2.5947      1.00001
     11       3.9165     -0.00002
     12       5.2047     -0.00000
     13       5.4318     -0.00000
     14       5.6136     -0.00000
     15       7.3052     -0.00000
     16       7.6802     -0.00000
 Fermi energy:         3.2651547566

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8726      1.00000
      2      -9.9288      1.00000
      3      -8.5653      1.00000
      4      -6.7014      1.00000
      5      -4.2507      1.00000
      6      -1.5051      1.00000
      7       1.7561      1.00000
      8       4.6705     -0.00000
      9       5.3569     -0.00000
     10       7.9112     -0.00000
     11       8.0023     -0.00000
     12      11.8866      0.00000
     13      12.2049      0.00000
     14      16.0924      0.00000
     15      16.2572      0.00000
     16      16.6221      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6249      1.00000
      2      -9.6804      1.00000
      3      -8.3157      1.00000
      4      -6.4500      1.00000
      5      -3.9940      1.00000
      6      -1.2543      1.00000
      7       2.0104      1.00000
      8       4.8885     -0.00000
      9       5.5646     -0.00000
     10       8.1107     -0.00000
     11       8.1980     -0.00000
     12      12.0253      0.00000
     13      12.3053      0.00000
     14      12.8370      0.00000
     15      13.6154      0.00000
     16      14.4215      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6249      1.00000
      2      -9.6804      1.00000
      3      -8.3157      1.00000
      4      -6.4500      1.00000
      5      -3.9940      1.00000
      6      -1.2543      1.00000
      7       2.0104      1.00000
      8       4.8885     -0.00000
      9       5.5646     -0.00000
     10       8.1107     -0.00000
     11       8.1980     -0.00000
     12      12.0253      0.00000
     13      12.3053      0.00000
     14      12.8370      0.00000
     15      13.6140      0.00000
     16      14.3589      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6249      1.00000
      2      -9.6804      1.00000
      3      -8.3157      1.00000
      4      -6.4500      1.00000
      5      -3.9940      1.00000
      6      -1.2543      1.00000
      7       2.0104      1.00000
      8       4.8885     -0.00000
      9       5.5646     -0.00000
     10       8.1107     -0.00000
     11       8.1980     -0.00000
     12      12.0254      0.00000
     13      12.3051      0.00000
     14      12.8369      0.00000
     15      13.6155      0.00000
     16      14.3648      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8817      1.00000
      2      -8.9353      1.00000
      3      -7.5667      1.00000
      4      -5.6963      1.00000
      5      -3.2267      1.00000
      6      -0.5052      1.00000
      7       2.7463      1.00074
      8       5.5134     -0.00000
      9       6.1785     -0.00000
     10       8.3932     -0.00000
     11       8.7459      0.00000
     12       9.2838      0.00000
     13       9.7420      0.00000
     14      10.8147      0.00000
     15      12.3187      0.00000
     16      12.7226      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8817      1.00000
      2      -8.9353      1.00000
      3      -7.5667      1.00000
      4      -5.6963      1.00000
      5      -3.2267      1.00000
      6      -0.5052      1.00000
      7       2.7463      1.00074
      8       5.5134     -0.00000
      9       6.1785     -0.00000
     10       8.3932     -0.00000
     11       8.7459      0.00000
     12       9.2838      0.00000
     13       9.7419      0.00000
     14      10.8147      0.00000
     15      12.3183      0.00000
     16      12.6319      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8817      1.00000
      2      -8.9353      1.00000
      3      -7.5667      1.00000
      4      -5.6963      1.00000
      5      -3.2267      1.00000
      6      -0.5052      1.00000
      7       2.7463      1.00074
      8       5.5134     -0.00000
      9       6.1785     -0.00000
     10       8.3932     -0.00000
     11       8.7459      0.00000
     12       9.2838      0.00000
     13       9.7419      0.00000
     14      10.8147      0.00000
     15      12.3112      0.00000
     16      12.6289      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6420      1.00000
      2      -7.6919      1.00000
      3      -6.3171      1.00000
      4      -4.4416      1.00000
      5      -1.9607      1.00000
      6       0.7175      1.00000
      7       3.7544     -0.00148
      8       5.0316     -0.00000
      9       5.9782     -0.00000
     10       6.7159     -0.00000
     11       7.1834     -0.00000
     12       7.3345     -0.00000
     13       8.8128      0.00000
     14       9.7205      0.00000
     15       9.9636      0.00000
     16      10.8803      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6420      1.00000
      2      -7.6919      1.00000
      3      -6.3171      1.00000
      4      -4.4416      1.00000
      5      -1.9607      1.00000
      6       0.7175      1.00000
      7       3.7544     -0.00148
      8       5.0316     -0.00000
      9       5.9782     -0.00000
     10       6.7158     -0.00000
     11       7.1834     -0.00000
     12       7.3345     -0.00000
     13       8.8128      0.00000
     14       9.7206      0.00000
     15       9.9642      0.00000
     16      10.8723      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6420      1.00000
      2      -7.6919      1.00000
      3      -6.3171      1.00000
      4      -4.4416      1.00000
      5      -1.9607      1.00000
      6       0.7175      1.00000
      7       3.7544     -0.00148
      8       5.0316     -0.00000
      9       5.9782     -0.00000
     10       6.7159     -0.00000
     11       7.1834     -0.00000
     12       7.3345     -0.00000
     13       8.8129      0.00000
     14       9.7211      0.00000
     15       9.9641      0.00000
     16      10.8735      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9029      1.00000
      2      -5.9473      1.00000
      3      -4.5660      1.00000
      4      -2.6958      1.00000
      5      -0.2782      1.00000
      6       1.2102      1.00000
      7       2.1082      1.00000
      8       2.8713      1.00887
      9       3.7822     -0.00078
     10       5.4756     -0.00000
     11       5.7132     -0.00000
     12       7.7248     -0.00000
     13       8.1996     -0.00000
     14       8.6829     -0.00000
     15       9.9677      0.00000
     16      10.9427      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9029      1.00000
      2      -5.9473      1.00000
      3      -4.5660      1.00000
      4      -2.6958      1.00000
      5      -0.2782      1.00000
      6       1.2102      1.00000
      7       2.1082      1.00000
      8       2.8713      1.00887
      9       3.7822     -0.00078
     10       5.4756     -0.00000
     11       5.7132     -0.00000
     12       7.7248     -0.00000
     13       8.1995     -0.00000
     14       8.6826     -0.00000
     15       9.9694      0.00000
     16      10.9704      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9029      1.00000
      2      -5.9473      1.00000
      3      -4.5660      1.00000
      4      -2.6958      1.00000
      5      -0.2782      1.00000
      6       1.2101      1.00000
      7       2.1082      1.00000
      8       2.8713      1.00887
      9       3.7822     -0.00078
     10       5.4756     -0.00000
     11       5.7132     -0.00000
     12       7.7248     -0.00000
     13       8.1997     -0.00000
     14       8.6830     -0.00000
     15       9.9688      0.00000
     16      10.9570      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6608      1.00000
      2      -3.7015      1.00000
      3      -2.3341      1.00000
      4      -1.9281      1.00000
      5      -1.0607      1.00000
      6      -0.5214      1.00000
      7       0.5887      1.00000
      8       2.1863      1.00000
      9       2.5943      1.00001
     10       4.6616     -0.00000
     11       4.8771     -0.00000
     12       7.1635     -0.00000
     13       7.6382     -0.00000
     14       9.7865      0.00000
     15      10.0147      0.00000
     16      10.5079      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6608      1.00000
      2      -3.7015      1.00000
      3      -2.3341      1.00000
      4      -1.9281      1.00000
      5      -1.0607      1.00000
      6      -0.5214      1.00000
      7       0.5887      1.00000
      8       2.1863      1.00000
      9       2.5943      1.00001
     10       4.6616     -0.00000
     11       4.8771     -0.00000
     12       7.1635     -0.00000
     13       7.6382     -0.00000
     14       9.8413      0.00000
     15      10.1559      0.00000
     16      10.4367      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6608      1.00000
      2      -3.7015      1.00000
      3      -2.3341      1.00000
      4      -1.9281      1.00000
      5      -1.0607      1.00000
      6      -0.5214      1.00000
      7       0.5887      1.00000
      8       2.1863      1.00000
      9       2.5943      1.00001
     10       4.6616     -0.00000
     11       4.8771     -0.00000
     12       7.1635     -0.00000
     13       7.6382     -0.00000
     14       9.7877      0.00000
     15       9.9946      0.00000
     16      10.5059      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1295      1.00000
      2      -9.1837      1.00000
      3      -7.8164      1.00000
      4      -5.9475      1.00000
      5      -3.4820      1.00000
      6      -0.7541      1.00000
      7       2.5064      1.00000
      8       5.3138     -0.00000
      9       5.9766     -0.00000
     10       8.4902     -0.00000
     11       8.5526     -0.00000
     12      10.9974      0.00000
     13      11.0394      0.00000
     14      11.5574      0.00000
     15      11.7734      0.00000
     16      12.5920      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1294      1.00000
      2      -9.1837      1.00000
      3      -7.8164      1.00000
      4      -5.9475      1.00000
      5      -3.4820      1.00000
      6      -0.7541      1.00000
      7       2.5064      1.00000
      8       5.3138     -0.00000
      9       5.9766     -0.00000
     10       8.4902     -0.00000
     11       8.5525     -0.00000
     12      10.9955      0.00000
     13      11.0355      0.00000
     14      11.5629      0.00000
     15      11.7059      0.00000
     16      12.5967      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1294      1.00000
      2      -9.1837      1.00000
      3      -7.8164      1.00000
      4      -5.9475      1.00000
      5      -3.4820      1.00000
      6      -0.7541      1.00000
      7       2.5064      1.00000
      8       5.3138     -0.00000
      9       5.9766     -0.00000
     10       8.4902     -0.00000
     11       8.5526     -0.00000
     12      10.9966      0.00000
     13      11.0359      0.00000
     14      11.5576      0.00000
     15      11.7576      0.00000
     16      12.5893      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1380      1.00000
      2      -8.1895      1.00000
      3      -6.8172      1.00000
      4      -4.9433      1.00000
      5      -2.4647      1.00000
      6       0.2358      1.00000
      7       3.4334      0.00090
      8       6.0046     -0.00000
      9       6.7258     -0.00000
     10       7.3003     -0.00000
     11       7.9278     -0.00000
     12       8.9699      0.00000
     13       9.1721      0.00000
     14       9.5921      0.00000
     15       9.8165      0.00000
     16      10.3915      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1380      1.00000
      2      -8.1895      1.00000
      3      -6.8172      1.00000
      4      -4.9433      1.00000
      5      -2.4647      1.00000
      6       0.2358      1.00000
      7       3.4334      0.00090
      8       6.0046     -0.00000
      9       6.7258     -0.00000
     10       7.3003     -0.00000
     11       7.9278     -0.00000
     12       8.9704      0.00000
     13       9.1752      0.00000
     14       9.5939      0.00000
     15       9.8254      0.00000
     16      10.4006      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1380      1.00000
      2      -8.1895      1.00000
      3      -6.8172      1.00000
      4      -4.9433      1.00000
      5      -2.4647      1.00000
      6       0.2358      1.00000
      7       3.4334      0.00090
      8       6.0046     -0.00000
      9       6.7258     -0.00000
     10       7.3003     -0.00000
     11       7.9278     -0.00000
     12       8.9697      0.00000
     13       9.1721      0.00000
     14       9.5928      0.00000
     15       9.8173      0.00000
     16      10.3001      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1380      1.00000
      2      -8.1895      1.00000
      3      -6.8172      1.00000
      4      -4.9433      1.00000
      5      -2.4647      1.00000
      6       0.2358      1.00000
      7       3.4334      0.00090
      8       6.0046     -0.00000
      9       6.7258     -0.00000
     10       7.3003     -0.00000
     11       7.9278     -0.00000
     12       8.9696      0.00000
     13       9.1720      0.00000
     14       9.5918      0.00000
     15       9.8176      0.00000
     16      10.2780      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1380      1.00000
      2      -8.1895      1.00000
      3      -6.8172      1.00000
      4      -4.9433      1.00000
      5      -2.4647      1.00000
      6       0.2358      1.00000
      7       3.4334      0.00090
      8       6.0046     -0.00000
      9       6.7258     -0.00000
     10       7.3003     -0.00000
     11       7.9278     -0.00000
     12       8.9693      0.00000
     13       9.1713      0.00000
     14       9.5911      0.00000
     15       9.8183      0.00000
     16      10.2685      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1380      1.00000
      2      -8.1895      1.00000
      3      -6.8172      1.00000
      4      -4.9433      1.00000
      5      -2.4647      1.00000
      6       0.2358      1.00000
      7       3.4334      0.00090
      8       6.0046     -0.00000
      9       6.7258     -0.00000
     10       7.3003     -0.00000
     11       7.9278     -0.00000
     12       8.9692      0.00000
     13       9.1714      0.00000
     14       9.5912      0.00000
     15       9.8175      0.00000
     16      10.2760      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6486      1.00000
      2      -6.6956      1.00000
      3      -5.3165      1.00000
      4      -3.4413      1.00000
      5      -0.9692      1.00000
      6       1.6250      1.00000
      7       3.1980      0.76496
      8       4.2330     -0.00000
      9       5.1336     -0.00000
     10       5.6148     -0.00000
     11       7.1704     -0.00000
     12       7.5058     -0.00000
     13       8.0417     -0.00000
     14       8.5103     -0.00000
     15       9.0393      0.00000
     16       9.6525      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6486      1.00000
      2      -6.6956      1.00000
      3      -5.3165      1.00000
      4      -3.4413      1.00000
      5      -0.9692      1.00000
      6       1.6250      1.00000
      7       3.1980      0.76496
      8       4.2330     -0.00000
      9       5.1336     -0.00000
     10       5.6148     -0.00000
     11       7.1704     -0.00000
     12       7.5058     -0.00000
     13       8.0412     -0.00000
     14       8.5102     -0.00000
     15       9.0394      0.00000
     16       9.7227      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6486      1.00000
      2      -6.6956      1.00000
      3      -5.3165      1.00000
      4      -3.4413      1.00000
      5      -0.9692      1.00000
      6       1.6250      1.00000
      7       3.1980      0.76495
      8       4.2330     -0.00000
      9       5.1336     -0.00000
     10       5.6148     -0.00000
     11       7.1704     -0.00000
     12       7.5059     -0.00000
     13       8.0412     -0.00000
     14       8.5111     -0.00000
     15       9.0400      0.00000
     16       9.6441      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6486      1.00000
      2      -6.6956      1.00000
      3      -5.3165      1.00000
      4      -3.4413      1.00000
      5      -0.9692      1.00000
      6       1.6250      1.00000
      7       3.1980      0.76494
      8       4.2330     -0.00000
      9       5.1336     -0.00000
     10       5.6148     -0.00000
     11       7.1704     -0.00000
     12       7.5058     -0.00000
     13       8.0412     -0.00000
     14       8.5071     -0.00000
     15       9.0463      0.00000
     16       9.9437      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6486      1.00000
      2      -6.6956      1.00000
      3      -5.3165      1.00000
      4      -3.4413      1.00000
      5      -0.9692      1.00000
      6       1.6250      1.00000
      7       3.1980      0.76495
      8       4.2330     -0.00000
      9       5.1336     -0.00000
     10       5.6148     -0.00000
     11       7.1704     -0.00000
     12       7.5058     -0.00000
     13       8.0413     -0.00000
     14       8.5094     -0.00000
     15       9.0412      0.00000
     16       9.6586      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6486      1.00000
      2      -6.6956      1.00000
      3      -5.3165      1.00000
      4      -3.4413      1.00000
      5      -0.9692      1.00000
      6       1.6250      1.00000
      7       3.1980      0.76497
      8       4.2330     -0.00000
      9       5.1336     -0.00000
     10       5.6148     -0.00000
     11       7.1704     -0.00000
     12       7.5058     -0.00000
     13       8.0414     -0.00000
     14       8.5129     -0.00000
     15       9.0395      0.00000
     16       9.6669      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6572      1.00000
      2      -4.6990      1.00000
      3      -3.3181      1.00000
      4      -1.4796      1.00000
      5      -0.2352      1.00000
      6       0.4784      1.00000
      7       1.3383      1.00000
      8       2.4219      1.00000
      9       3.7925     -0.00061
     10       4.1048     -0.00000
     11       6.2536     -0.00000
     12       6.7138     -0.00000
     13       7.7234     -0.00000
     14       8.5395     -0.00000
     15       9.0431      0.00000
     16       9.6670      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6572      1.00000
      2      -4.6990      1.00000
      3      -3.3181      1.00000
      4      -1.4796      1.00000
      5      -0.2352      1.00000
      6       0.4784      1.00000
      7       1.3383      1.00000
      8       2.4219      1.00000
      9       3.7925     -0.00061
     10       4.1048     -0.00000
     11       6.2536     -0.00000
     12       6.7138     -0.00000
     13       7.7246     -0.00000
     14       8.4745     -0.00000
     15       8.9790      0.00000
     16       9.7126      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6572      1.00000
      2      -4.6990      1.00000
      3      -3.3181      1.00000
      4      -1.4796      1.00000
      5      -0.2352      1.00000
      6       0.4784      1.00000
      7       1.3384      1.00000
      8       2.4219      1.00000
      9       3.7925     -0.00061
     10       4.1048     -0.00000
     11       6.2536     -0.00000
     12       6.7138     -0.00000
     13       7.7232     -0.00000
     14       8.4728     -0.00000
     15       8.9760      0.00000
     16       9.4830      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6572      1.00000
      2      -4.6990      1.00000
      3      -3.3181      1.00000
      4      -1.4796      1.00000
      5      -0.2352      1.00000
      6       0.4784      1.00000
      7       1.3383      1.00000
      8       2.4219      1.00000
      9       3.7925     -0.00061
     10       4.1048     -0.00000
     11       6.2536     -0.00000
     12       6.7138     -0.00000
     13       7.7237     -0.00000
     14       8.4606     -0.00000
     15       9.1440      0.00000
     16       9.4240      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6572      1.00000
      2      -4.6990      1.00000
      3      -3.3181      1.00000
      4      -1.4796      1.00000
      5      -0.2352      1.00000
      6       0.4784      1.00000
      7       1.3384      1.00000
      8       2.4219      1.00000
      9       3.7925     -0.00061
     10       4.1048     -0.00000
     11       6.2536     -0.00000
     12       6.7138     -0.00000
     13       7.7314     -0.00000
     14       8.4613     -0.00000
     15       8.9841      0.00000
     16       9.5869      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6572      1.00000
      2      -4.6990      1.00000
      3      -3.3181      1.00000
      4      -1.4796      1.00000
      5      -0.2352      1.00000
      6       0.4784      1.00000
      7       1.3383      1.00000
      8       2.4219      1.00000
      9       3.7925     -0.00061
     10       4.1048     -0.00000
     11       6.2536     -0.00000
     12       6.7138     -0.00000
     13       7.7235     -0.00000
     14       8.4627     -0.00000
     15       8.9502      0.00000
     16       9.6937      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1778      1.00000
      2      -3.1516      1.00000
      3      -2.2179      1.00000
      4      -2.2106      1.00000
      5      -1.0773      1.00000
      6      -0.6818      1.00000
      7       0.8351      1.00000
      8       1.5941      1.00000
      9       3.5892     -0.02208
     10       3.7375     -0.00210
     11       5.8324     -0.00000
     12       6.2190     -0.00000
     13       7.3912     -0.00000
     14       8.1854     -0.00000
     15       9.0332      0.00000
     16       9.3031      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1778      1.00000
      2      -3.1516      1.00000
      3      -2.2179      1.00000
      4      -2.2106      1.00000
      5      -1.0773      1.00000
      6      -0.6818      1.00000
      7       0.8351      1.00000
      8       1.5941      1.00000
      9       3.5892     -0.02208
     10       3.7375     -0.00210
     11       5.8324     -0.00000
     12       6.2190     -0.00000
     13       7.3913     -0.00000
     14       8.1847     -0.00000
     15       9.0158      0.00000
     16       9.2967      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1778      1.00000
      2      -3.1516      1.00000
      3      -2.2179      1.00000
      4      -2.2106      1.00000
      5      -1.0773      1.00000
      6      -0.6818      1.00000
      7       0.8351      1.00000
      8       1.5941      1.00000
      9       3.5892     -0.02208
     10       3.7375     -0.00210
     11       5.8324     -0.00000
     12       6.2190     -0.00000
     13       7.3913     -0.00000
     14       8.1847     -0.00000
     15       9.0153      0.00000
     16       9.2925      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8969      1.00000
      2      -6.9449      1.00000
      3      -5.5668      1.00000
      4      -3.6912      1.00000
      5      -1.2124      1.00000
      6       1.4351      1.00000
      7       4.3304     -0.00000
      8       5.4792     -0.00000
      9       5.8718     -0.00000
     10       6.5032     -0.00000
     11       6.8066     -0.00000
     12       7.3066     -0.00000
     13       7.7850     -0.00000
     14       7.8901     -0.00000
     15       8.0277     -0.00000
     16       9.9020      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.8969      1.00000
      2      -6.9449      1.00000
      3      -5.5668      1.00000
      4      -3.6912      1.00000
      5      -1.2124      1.00000
      6       1.4351      1.00000
      7       4.3304     -0.00000
      8       5.4792     -0.00000
      9       5.8718     -0.00000
     10       6.5032     -0.00000
     11       6.8066     -0.00000
     12       7.3066     -0.00000
     13       7.7843     -0.00000
     14       7.8901     -0.00000
     15       8.0268     -0.00000
     16       9.7937      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.8969      1.00000
      2      -6.9449      1.00000
      3      -5.5668      1.00000
      4      -3.6912      1.00000
      5      -1.2124      1.00000
      6       1.4351      1.00000
      7       4.3304     -0.00000
      8       5.4792     -0.00000
      9       5.8718     -0.00000
     10       6.5032     -0.00000
     11       6.8066     -0.00000
     12       7.3066     -0.00000
     13       7.7843     -0.00000
     14       7.8900     -0.00000
     15       8.0267     -0.00000
     16       9.5639      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1547      1.00000
      2      -5.1986      1.00000
      3      -3.8158      1.00000
      4      -1.9546      1.00000
      5       0.4362      1.00000
      6       1.9369      1.00000
      7       2.7861      1.00185
      8       3.5274     -0.03439
      9       4.4448     -0.00000
     10       4.6263     -0.00000
     11       5.5049     -0.00000
     12       6.0749     -0.00000
     13       6.6499     -0.00000
     14       7.1706     -0.00000
     15       8.4852     -0.00000
     16       8.8730      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1547      1.00000
      2      -5.1986      1.00000
      3      -3.8158      1.00000
      4      -1.9546      1.00000
      5       0.4362      1.00000
      6       1.9369      1.00000
      7       2.7861      1.00185
      8       3.5274     -0.03439
      9       4.4448     -0.00000
     10       4.6263     -0.00000
     11       5.5049     -0.00000
     12       6.0749     -0.00000
     13       6.6492     -0.00000
     14       7.1712     -0.00000
     15       8.6325     -0.00000
     16       9.2188      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1547      1.00000
      2      -5.1986      1.00000
      3      -3.8158      1.00000
      4      -1.9546      1.00000
      5       0.4362      1.00000
      6       1.9369      1.00000
      7       2.7861      1.00185
      8       3.5274     -0.03438
      9       4.4448     -0.00000
     10       4.6263     -0.00000
     11       5.5049     -0.00000
     12       6.0749     -0.00000
     13       6.6496     -0.00000
     14       7.1709     -0.00000
     15       8.6634     -0.00000
     16       9.1505      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1547      1.00000
      2      -5.1986      1.00000
      3      -3.8158      1.00000
      4      -1.9546      1.00000
      5       0.4362      1.00000
      6       1.9369      1.00000
      7       2.7861      1.00185
      8       3.5274     -0.03439
      9       4.4448     -0.00000
     10       4.6263     -0.00000
     11       5.5049     -0.00000
     12       6.0749     -0.00000
     13       6.6500     -0.00000
     14       7.1707     -0.00000
     15       8.4904     -0.00000
     16       8.8504      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1547      1.00000
      2      -5.1986      1.00000
      3      -3.8158      1.00000
      4      -1.9546      1.00000
      5       0.4362      1.00000
      6       1.9369      1.00000
      7       2.7861      1.00185
      8       3.5274     -0.03439
      9       4.4448     -0.00000
     10       4.6263     -0.00000
     11       5.5049     -0.00000
     12       6.0749     -0.00000
     13       6.6499     -0.00000
     14       7.1718     -0.00000
     15       8.4843     -0.00000
     16       9.0568      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1547      1.00000
      2      -5.1986      1.00000
      3      -3.8158      1.00000
      4      -1.9546      1.00000
      5       0.4362      1.00000
      6       1.9369      1.00000
      7       2.7861      1.00185
      8       3.5274     -0.03438
      9       4.4448     -0.00000
     10       4.6263     -0.00000
     11       5.5049     -0.00000
     12       6.0749     -0.00000
     13       6.6492     -0.00000
     14       7.1708     -0.00000
     15       8.8418      0.00000
     16       9.2630      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9083      1.00000
      2      -2.9537      1.00000
      3      -1.5919      1.00000
      4      -1.1764      1.00000
      5      -0.3281      1.00000
      6       0.1958      1.00000
      7       1.3151      1.00000
      8       2.8111      1.00305
      9       3.1848      0.80991
     10       4.1049     -0.00000
     11       4.8305     -0.00000
     12       5.6169     -0.00000
     13       5.8942     -0.00000
     14       6.7875     -0.00000
     15       7.9430     -0.00000
     16       8.2967     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9083      1.00000
      2      -2.9537      1.00000
      3      -1.5919      1.00000
      4      -1.1764      1.00000
      5      -0.3281      1.00000
      6       0.1958      1.00000
      7       1.3151      1.00000
      8       2.8111      1.00305
      9       3.1848      0.80999
     10       4.1049     -0.00000
     11       4.8305     -0.00000
     12       5.6169     -0.00000
     13       5.8942     -0.00000
     14       6.7877     -0.00000
     15       7.9274     -0.00000
     16       8.3953     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9083      1.00000
      2      -2.9537      1.00000
      3      -1.5919      1.00000
      4      -1.1764      1.00000
      5      -0.3281      1.00000
      6       0.1958      1.00000
      7       1.3151      1.00000
      8       2.8111      1.00305
      9       3.1848      0.80987
     10       4.1049     -0.00000
     11       4.8305     -0.00000
     12       5.6169     -0.00000
     13       5.8942     -0.00000
     14       6.7876     -0.00000
     15       7.9261     -0.00000
     16       8.3269     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9083      1.00000
      2      -2.9537      1.00000
      3      -1.5919      1.00000
      4      -1.1764      1.00000
      5      -0.3281      1.00000
      6       0.1958      1.00000
      7       1.3151      1.00000
      8       2.8111      1.00305
      9       3.1848      0.80990
     10       4.1049     -0.00000
     11       4.8305     -0.00000
     12       5.6169     -0.00000
     13       5.8942     -0.00000
     14       6.7877     -0.00000
     15       7.9290     -0.00000
     16       8.4473     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9083      1.00000
      2      -2.9537      1.00000
      3      -1.5919      1.00000
      4      -1.1764      1.00000
      5      -0.3281      1.00000
      6       0.1958      1.00000
      7       1.3151      1.00000
      8       2.8111      1.00305
      9       3.1848      0.80984
     10       4.1049     -0.00000
     11       4.8305     -0.00000
     12       5.6169     -0.00000
     13       5.8942     -0.00000
     14       6.7875     -0.00000
     15       7.9315     -0.00000
     16       8.3762     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9083      1.00000
      2      -2.9537      1.00000
      3      -1.5919      1.00000
      4      -1.1764      1.00000
      5      -0.3281      1.00000
      6       0.1958      1.00000
      7       1.3151      1.00000
      8       2.8111      1.00305
      9       3.1848      0.80998
     10       4.1049     -0.00000
     11       4.8305     -0.00000
     12       5.6169     -0.00000
     13       5.8942     -0.00000
     14       6.7875     -0.00000
     15       7.9503     -0.00000
     16       8.4066     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1562      1.00000
      2      -3.2017      1.00000
      3      -1.8281      1.00000
      4      -0.0481      1.00000
      5       1.2365      1.00000
      6       1.2468      1.00000
      7       1.7637      1.00000
      8       2.1846      1.00000
      9       2.9255      1.01871
     10       3.4431     -0.00972
     11       4.2078     -0.00000
     12       5.3051     -0.00000
     13       5.3663     -0.00000
     14       6.0295     -0.00000
     15       7.8884     -0.00000
     16       8.1295     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1562      1.00000
      2      -3.2017      1.00000
      3      -1.8281      1.00000
      4      -0.0481      1.00000
      5       1.2365      1.00000
      6       1.2468      1.00000
      7       1.7637      1.00000
      8       2.1846      1.00000
      9       2.9255      1.01871
     10       3.4431     -0.00973
     11       4.2078     -0.00000
     12       5.3051     -0.00000
     13       5.3663     -0.00000
     14       6.0295     -0.00000
     15       7.8626     -0.00000
     16       7.9356     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1562      1.00000
      2      -3.2017      1.00000
      3      -1.8281      1.00000
      4      -0.0481      1.00000
      5       1.2365      1.00000
      6       1.2468      1.00000
      7       1.7637      1.00000
      8       2.1846      1.00000
      9       2.9255      1.01871
     10       3.4431     -0.00972
     11       4.2078     -0.00000
     12       5.3051     -0.00000
     13       5.3664     -0.00000
     14       6.0295     -0.00000
     15       7.8886     -0.00000
     16       7.9956     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6772      1.00000
      2      -1.6485      1.00000
      3      -0.7494      1.00000
      4      -0.7161      1.00000
      5       0.3726      1.00000
      6       0.7435      1.00000
      7       1.0366      1.00000
      8       1.7864      1.00000
      9       2.3315      1.00000
     10       2.5947      1.00001
     11       3.9165     -0.00002
     12       5.2047     -0.00000
     13       5.4317     -0.00000
     14       5.6135     -0.00000
     15       7.3143     -0.00000
     16       7.6900     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6772      1.00000
      2      -1.6485      1.00000
      3      -0.7494      1.00000
      4      -0.7161      1.00000
      5       0.3726      1.00000
      6       0.7435      1.00000
      7       1.0366      1.00000
      8       1.7864      1.00000
      9       2.3315      1.00000
     10       2.5947      1.00001
     11       3.9165     -0.00002
     12       5.2047     -0.00000
     13       5.4318     -0.00000
     14       5.6135     -0.00000
     15       7.3137     -0.00000
     16       7.6359     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6772      1.00000
      2      -1.6485      1.00000
      3      -0.7494      1.00000
      4      -0.7161      1.00000
      5       0.3726      1.00000
      6       0.7435      1.00000
      7       1.0366      1.00000
      8       1.7864      1.00000
      9       2.3315      1.00000
     10       2.5947      1.00001
     11       3.9165     -0.00002
     12       5.2047     -0.00000
     13       5.4318     -0.00000
     14       5.6135     -0.00000
     15       7.3076     -0.00000
     16       7.6455     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.063  13.764  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.764  23.489  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.469   0.000
  0.000   0.000   0.000   0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.757   0.000   0.000
 -0.006  -0.010   0.000   5.469   0.000   0.000  15.766   0.000
  0.000   0.000   0.000   0.000   5.466   0.000   0.000  15.757
 pseudopotential strength for first ion, spin component:           2
  8.063  13.764   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.764  23.489   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.757  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.766  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.757
 total augmentation occupancy for first ion, spin component:           1
116.293 -62.110   0.000  -0.117   0.000  -0.000  -0.016  -0.000
-62.110  33.172  -0.000   0.054  -0.000   0.000   0.010   0.000
  0.000  -0.000   2.112  -0.000   0.000  -0.327   0.000  -0.000
 -0.117   0.054  -0.000   1.633   0.000   0.000  -0.251  -0.000
  0.000  -0.000   0.000   0.000   2.112   0.000  -0.000  -0.327
 -0.000   0.000  -0.327   0.000   0.000   0.051  -0.000  -0.000
 -0.016   0.010   0.000  -0.251  -0.000  -0.000   0.039   0.000
 -0.000   0.000  -0.000  -0.000  -0.327  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0009: real time      0.0009
    FORHF :  cpu time    195.9426: real time    196.6372
    FORNL :  cpu time      0.0794: real time      0.0797
    FORCOR:  cpu time      1.1879: real time      1.1905
    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-04 -.460E-06 0.183E+03   0.443E-13 0.261E-13 -.182E+03   0.155E-04 -.289E-06 -.112E+01
   0.117E-04 -.870E-05 0.923E+02   0.774E-14 0.243E-14 -.924E+02   -.131E-04 0.120E-04 0.143E+00
   0.436E-05 0.129E-04 -.131E+00   -.147E-12 -.824E-13 0.134E+00   -.485E-05 -.144E-04 -.126E-02
   0.121E-04 0.129E-04 -.926E+02   0.144E-12 0.811E-13 0.926E+02   -.841E-05 -.145E-04 -.838E-01
   0.188E-04 -.358E-06 -.182E+03   -.438E-13 -.237E-13 0.181E+03   -.242E-04 0.175E-05 0.106E+01
 -----------------------------------------------------------------------------------------------
   0.350E-04 0.170E-04 0.435E-02   0.439E-14 0.346E-14 0.000E+00   -.350E-04 -.155E-04 -.445E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000002     -0.000001     -0.042169
      0.00000      0.00000      2.35405        -0.000002      0.000003      0.086598
      1.42873      0.82488      4.66622        -0.000000     -0.000002      0.001491
      2.85746      1.64976      6.97839         0.000004     -0.000002     -0.062553
      0.00000      0.00000      9.34366        -0.000004      0.000002      0.016633
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001      0.000001     -0.000282


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88917503 eV

  energy  without entropy=      -13.88916460  energy(sigma->0) =      -13.88917156
 
 d Force = 0.2784986E-02[ 0.188E-02, 0.369E-02]  d Energy = 0.2883614E-02-0.986E-04
 d Force =-0.1034031E+01[-0.104E+01,-0.103E+01]  d Ewald  =-0.1034029E+01-0.179E-05


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


    POTLOK:  cpu time      1.1895: real time      1.1922


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




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


    WAVPRE:  cpu time      0.0036: real time      0.0858
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0509: real time      0.0510
    POTLOK:  cpu time      1.1930: real time      1.1957
    EDDIAG:  cpu time    254.0363: real time    254.9892
    CHARGE:  cpu time      0.1114: real time      0.1118
 writing wavefunctions
     LOOP+:  cpu time   4012.6154: real time   4027.8319


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


    POTLOK:  cpu time      0.4189: real time      0.4203
    SETDIJ:  cpu time      0.7678: real time      0.7691
    TRIAL :  cpu time    251.5168: real time    252.4164
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1129: real time      0.1133
    --------------------------------------------
      LOOP:  cpu time    252.8207: real time    253.8078

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2661189E-01  (-0.1490602E-01)
 number of electron      15.0000000 magnetization      -0.0000116
 augmentation part       -0.0015290 magnetization      -0.0000008

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.54604265
  -Hartree energ DENC   =      -710.65798562
  -exchange      EXHF   =        33.32830698
  -V(xc)+E(xc)   XCENC  =       -83.53506882
  PAW double counting   =    101280.36417264  -101179.41077926
  entropy T*S    EENTRO =         0.00188006
  eigenvalues    EBANDS =       -33.08058038
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.86255751 eV

  energy without entropy =      -13.86443757  energy(sigma->0) =      -13.86318419
  exchange ACFDT corr.  =        -0.00218410  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4220: real time      0.4233
    SETDIJ:  cpu time      0.7652: real time      0.7664
    TRIAL :  cpu time    252.2410: real time    253.1682
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1126: real time      0.1129
    --------------------------------------------
      LOOP:  cpu time    253.5432: real time    254.4734

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1029433E-01  (-0.1247256E-01)
 number of electron      15.0000000 magnetization      -0.0000130
 augmentation part       -0.0014833 magnetization      -0.0000015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.54604265
  -Hartree energ DENC   =      -709.58306850
  -exchange      EXHF   =        33.32231804
  -V(xc)+E(xc)   XCENC  =       -83.53753127
  PAW double counting   =    101249.78302377  -101148.82938273
  entropy T*S    EENTRO =         0.00185661
  eigenvalues    EBANDS =       -34.15751810
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.87285183 eV

  energy without entropy =      -13.87470844  energy(sigma->0) =      -13.87347070
  exchange ACFDT corr.  =        -0.00221863  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4219: real time      0.4233
    SETDIJ:  cpu time      0.7654: real time      0.7667
    TRIAL :  cpu time    252.5022: real time    253.4312
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1128: real time      0.1131
    --------------------------------------------
      LOOP:  cpu time    253.8048: real time    254.7369

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8411003E-02  (-0.5146304E-02)
 number of electron      15.0000000 magnetization      -0.0000146
 augmentation part       -0.0014592 magnetization      -0.0000022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.54604265
  -Hartree energ DENC   =      -708.85156953
  -exchange      EXHF   =        33.31770525
  -V(xc)+E(xc)   XCENC  =       -83.53960075
  PAW double counting   =    101225.73574047  -101124.78205744
  entropy T*S    EENTRO =         0.00188955
  eigenvalues    EBANDS =       -34.89076434
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88126284 eV

  energy without entropy =      -13.88315238  energy(sigma->0) =      -13.88189269
  exchange ACFDT corr.  =        -0.00225131  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4206: real time      0.4220
    SETDIJ:  cpu time      0.7666: real time      0.7678
    TRIAL :  cpu time    252.8031: real time    253.7861
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1128: real time      0.1132
    --------------------------------------------
      LOOP:  cpu time    254.1055: real time    255.0915

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3730306E-02  (-0.2724714E-02)
 number of electron      15.0000000 magnetization      -0.0000158
 augmentation part       -0.0014441 magnetization      -0.0000025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.54604265
  -Hartree energ DENC   =      -708.78976677
  -exchange      EXHF   =        33.31714922
  -V(xc)+E(xc)   XCENC  =       -83.54019126
  PAW double counting   =    101222.64978180  -101121.69621869
  entropy T*S    EENTRO =         0.00193874
  eigenvalues    EBANDS =       -34.95506389
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88499314 eV

  energy without entropy =      -13.88693188  energy(sigma->0) =      -13.88563939
  exchange ACFDT corr.  =        -0.00230268  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4213: real time      0.4227
    SETDIJ:  cpu time      0.7650: real time      0.7664
    TRIAL :  cpu time    252.5793: real time    253.5145
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1117: real time      0.1121
    --------------------------------------------
      LOOP:  cpu time    253.8799: real time    254.8184

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1829172E-02  (-0.1750080E-02)
 number of electron      15.0000000 magnetization      -0.0000163
 augmentation part       -0.0014253 magnetization      -0.0000023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.54604265
  -Hartree energ DENC   =      -708.97531615
  -exchange      EXHF   =        33.31903217
  -V(xc)+E(xc)   XCENC  =       -83.53978767
  PAW double counting   =    101243.85294653  -101142.89962452
  entropy T*S    EENTRO =         0.00197983
  eigenvalues    EBANDS =       -34.77343831
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88682232 eV

  energy without entropy =      -13.88880214  energy(sigma->0) =      -13.88748226
  exchange ACFDT corr.  =        -0.00220119  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4219: real time      0.4233
    SETDIJ:  cpu time      0.7649: real time      0.7662
    TRIAL :  cpu time    252.6580: real time    253.5838
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1114: real time      0.1118
    --------------------------------------------
      LOOP:  cpu time    253.9587: real time    254.8876

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1184781E-02  (-0.7803887E-03)
 number of electron      15.0000000 magnetization      -0.0000164
 augmentation part       -0.0014011 magnetization      -0.0000018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.54604265
  -Hartree energ DENC   =      -709.10032769
  -exchange      EXHF   =        33.32125397
  -V(xc)+E(xc)   XCENC  =       -83.53910716
  PAW double counting   =    101284.04213678  -101183.08897093
  entropy T*S    EENTRO =         0.00200901
  eigenvalues    EBANDS =       -34.65239878
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88800710 eV

  energy without entropy =      -13.89001611  energy(sigma->0) =      -13.88867677
  exchange ACFDT corr.  =        -0.00217033  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4214: real time      0.4228
    SETDIJ:  cpu time      0.7643: real time      0.7656
    TRIAL :  cpu time    251.7055: real time    252.6286
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1127: real time      0.1131
    --------------------------------------------
      LOOP:  cpu time    253.0066: real time    253.9328

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5742260E-03  (-0.4159372E-03)
 number of electron      15.0000000 magnetization      -0.0000163
 augmentation part       -0.0013748 magnetization      -0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.54604265
  -Hartree energ DENC   =      -709.16252512
  -exchange      EXHF   =        33.32289333
  -V(xc)+E(xc)   XCENC  =       -83.53852174
  PAW double counting   =    101335.74087166  -101234.78776622
  entropy T*S    EENTRO =         0.00203310
  eigenvalues    EBANDS =       -34.59296914
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88858132 eV

  energy without entropy =      -13.89061442  energy(sigma->0) =      -13.88925902
  exchange ACFDT corr.  =        -0.00214540  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4210: real time      0.4224
    SETDIJ:  cpu time      0.7654: real time      0.7669
    TRIAL :  cpu time    252.1676: real time    253.0948
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1127: real time      0.1131
    --------------------------------------------
      LOOP:  cpu time    253.4692: real time    254.3996

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2939000E-03  (-0.2944938E-03)
 number of electron      15.0000000 magnetization      -0.0000161
 augmentation part       -0.0013477 magnetization      -0.0000007

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.54604265
  -Hartree energ DENC   =      -709.23810832
  -exchange      EXHF   =        33.32388893
  -V(xc)+E(xc)   XCENC  =       -83.53813535
  PAW double counting   =    101389.36424677  -101288.41117007
  entropy T*S    EENTRO =         0.00205265
  eigenvalues    EBANDS =       -34.51905718
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88887522 eV

  energy without entropy =      -13.89092787  energy(sigma->0) =      -13.88955944
  exchange ACFDT corr.  =        -0.00213216  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4209: real time      0.4222
    SETDIJ:  cpu time      0.7657: real time      0.7670
    TRIAL :  cpu time    252.5222: real time    253.4565
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1126: real time      0.1130
    --------------------------------------------
      LOOP:  cpu time    253.8239: real time    254.7612

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2158043E-03  (-0.1670689E-03)
 number of electron      15.0000000 magnetization      -0.0000156
 augmentation part       -0.0013200 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.54604265
  -Hartree energ DENC   =      -709.30075586
  -exchange      EXHF   =        33.32420382
  -V(xc)+E(xc)   XCENC  =       -83.53799604
  PAW double counting   =    101440.38767604  -101339.43458436
  entropy T*S    EENTRO =         0.00206436
  eigenvalues    EBANDS =       -34.45711417
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88909103 eV

  energy without entropy =      -13.89115539  energy(sigma->0) =      -13.88977915
  exchange ACFDT corr.  =        -0.00212302  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4204: real time      0.4217
    SETDIJ:  cpu time      0.7664: real time      0.7678
    TRIAL :  cpu time    252.0598: real time    252.9950
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1128: real time      0.1132
    --------------------------------------------
      LOOP:  cpu time    253.3619: real time    254.3002

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1331227E-03  (-0.9463844E-04)
 number of electron      15.0000000 magnetization      -0.0000150
 augmentation part       -0.0012933 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.54604265
  -Hartree energ DENC   =      -709.29517326
  -exchange      EXHF   =        33.32393262
  -V(xc)+E(xc)   XCENC  =       -83.53807513
  PAW double counting   =    101488.31592780  -101387.36275009
  entropy T*S    EENTRO =         0.00207095
  eigenvalues    EBANDS =       -34.46257734
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88922415 eV

  energy without entropy =      -13.89129510  energy(sigma->0) =      -13.88991447
  exchange ACFDT corr.  =        -0.00211802  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4202: real time      0.4216
    SETDIJ:  cpu time      0.7685: real time      0.7697
    TRIAL :  cpu time    252.6173: real time    253.5535
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1125: real time      0.1129
    --------------------------------------------
      LOOP:  cpu time    253.9209: real time    254.8602

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7018578E-04  (-0.5230628E-04)
 number of electron      15.0000000 magnetization      -0.0000142
 augmentation part       -0.0012700 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.54604265
  -Hartree energ DENC   =      -709.24428565
  -exchange      EXHF   =        33.32347689
  -V(xc)+E(xc)   XCENC  =       -83.53822988
  PAW double counting   =    101532.89906795  -101431.94579561
  entropy T*S    EENTRO =         0.00207702
  eigenvalues    EBANDS =       -34.51302587
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88929434 eV

  energy without entropy =      -13.89137136  energy(sigma->0) =      -13.88998668
  exchange ACFDT corr.  =        -0.00211432  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4210: real time      0.4223
    SETDIJ:  cpu time      0.7694: real time      0.7707
    TRIAL :  cpu time    252.1558: real time    253.0816
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1123: real time      0.1127
    --------------------------------------------
      LOOP:  cpu time    253.4610: real time    254.3899

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3755472E-04  (-0.2502324E-04)
 number of electron      15.0000000 magnetization      -0.0000133
 augmentation part       -0.0012511 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.54604265
  -Hartree energ DENC   =      -709.20932183
  -exchange      EXHF   =        33.32321703
  -V(xc)+E(xc)   XCENC  =       -83.53832963
  PAW double counting   =    101573.43896779  -101472.48568518
  entropy T*S    EENTRO =         0.00208376
  eigenvalues    EBANDS =       -34.54768398
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88933189 eV

  energy without entropy =      -13.89141565  energy(sigma->0) =      -13.89002648
  exchange ACFDT corr.  =        -0.00211071  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4223: real time      0.4236
    SETDIJ:  cpu time      0.7663: real time      0.7676
    TRIAL :  cpu time    252.7850: real time    253.7170
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1119: real time      0.1123
    --------------------------------------------
      LOOP:  cpu time    254.0880: real time    255.0230

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1954732E-04  (-0.1288036E-04)
 number of electron      15.0000000 magnetization      -0.0000125
 augmentation part       -0.0012368 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.54604265
  -Hartree energ DENC   =      -709.21028383
  -exchange      EXHF   =        33.32320980
  -V(xc)+E(xc)   XCENC  =       -83.53834876
  PAW double counting   =    101609.26490061  -101508.31166682
  entropy T*S    EENTRO =         0.00209014
  eigenvalues    EBANDS =       -34.54667310
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88935144 eV

  energy without entropy =      -13.89144158  energy(sigma->0) =      -13.89004815
  exchange ACFDT corr.  =        -0.00210731  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      4(  14)  ---------------------------------------


    POTLOK:  cpu time      0.4211: real time      0.4224
    SETDIJ:  cpu time      0.7665: real time      0.7677
    TRIAL :  cpu time    251.9401: real time    252.8698
    CORREC:  cpu time      0.0021: real time      0.0021
    EDDIAG:  cpu time    251.7554: real time    252.6779
    CHARGE:  cpu time      0.1105: real time      0.1108
    --------------------------------------------
      LOOP:  cpu time    504.9961: real time    506.8513

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9523189E-05  (-0.7073891E-05)
 number of electron      15.0000000 magnetization      -0.0000117
 augmentation part       -0.0012255 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.54604265
  -Hartree energ DENC   =      -709.22653264
  -exchange      EXHF   =        33.32341929
  -V(xc)+E(xc)   XCENC  =       -83.53832867
  PAW double counting   =    101639.42401137  -101538.47078952
  entropy T*S    EENTRO =         0.00209497
  eigenvalues    EBANDS =       -34.53056063
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88936096 eV

  energy without entropy =      -13.89145593  energy(sigma->0) =      -13.89005928
  exchange ACFDT corr.  =        -0.00210432  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9964


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8118       2 -69.6960       3 -69.7390       4 -69.6963       5 -69.8197
 
 
 
 E-fermi :   3.2424     XC(G=0):  -5.1145     alpha+bet : -8.9779

 Fermi energy:         3.2423605550

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8990      1.00000
      2      -9.8721      1.00000
      3      -8.5312      1.00000
      4      -6.7402      1.00000
      5      -4.2432      1.00000
      6      -1.5066      1.00000
      7       1.7824      1.00000
      8       4.6422     -0.00000
      9       5.3499     -0.00000
     10       7.9038     -0.00000
     11       7.9960     -0.00000
     12      11.8790      0.00000
     13      12.2026      0.00000
     14      16.0428      0.00000
     15      16.2199      0.00000
     16      16.4604      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6514      1.00000
      2      -9.6237      1.00000
      3      -8.2815      1.00000
      4      -6.4889      1.00000
      5      -3.9866      1.00000
      6      -1.2560      1.00000
      7       2.0364      1.00000
      8       4.8606     -0.00000
      9       5.5576     -0.00000
     10       8.1033     -0.00000
     11       8.1917     -0.00000
     12      12.0185      0.00000
     13      12.2957      0.00000
     14      12.8229      0.00000
     15      13.6564      0.00000
     16      14.1677      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6514      1.00000
      2      -9.6237      1.00000
      3      -8.2815      1.00000
      4      -6.4889      1.00000
      5      -3.9866      1.00000
      6      -1.2560      1.00000
      7       2.0364      1.00000
      8       4.8606     -0.00000
      9       5.5576     -0.00000
     10       8.1033     -0.00000
     11       8.1917     -0.00000
     12      12.0184      0.00000
     13      12.2956      0.00000
     14      12.8229      0.00000
     15      13.6579      0.00000
     16      14.2550      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6514      1.00000
      2      -9.6237      1.00000
      3      -8.2815      1.00000
      4      -6.4889      1.00000
      5      -3.9866      1.00000
      6      -1.2560      1.00000
      7       2.0364      1.00000
      8       4.8606     -0.00000
      9       5.5576     -0.00000
     10       8.1033     -0.00000
     11       8.1917     -0.00000
     12      12.0184      0.00000
     13      12.2955      0.00000
     14      12.8228      0.00000
     15      13.6573      0.00000
     16      14.5047      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9084      1.00000
      2      -8.8782      1.00000
      3      -7.5322      1.00000
      4      -5.7356      1.00000
      5      -3.2198      1.00000
      6      -0.5078      1.00000
      7       2.7708      1.00209
      8       5.4877     -0.00000
      9       6.1713     -0.00000
     10       8.3765     -0.00000
     11       8.7382      0.00000
     12       9.2781      0.00000
     13       9.7786      0.00000
     14      10.8511      0.00000
     15      12.2918      0.00000
     16      12.6350      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9084      1.00000
      2      -8.8782      1.00000
      3      -7.5322      1.00000
      4      -5.7356      1.00000
      5      -3.2198      1.00000
      6      -0.5078      1.00000
      7       2.7708      1.00209
      8       5.4877     -0.00000
      9       6.1713     -0.00000
     10       8.3765     -0.00000
     11       8.7382      0.00000
     12       9.2781      0.00000
     13       9.7788      0.00000
     14      10.8511      0.00000
     15      12.5893      0.00000
     16      12.6482      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9084      1.00000
      2      -8.8782      1.00000
      3      -7.5322      1.00000
      4      -5.7356      1.00000
      5      -3.2198      1.00000
      6      -0.5078      1.00000
      7       2.7709      1.00209
      8       5.4877     -0.00000
      9       6.1713     -0.00000
     10       8.3765     -0.00000
     11       8.7382      0.00000
     12       9.2781      0.00000
     13       9.7785      0.00000
     14      10.8511      0.00000
     15      12.2694      0.00000
     16      12.6226      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6692      1.00000
      2      -7.6343      1.00000
      3      -6.2821      1.00000
      4      -4.4815      1.00000
      5      -1.9542      1.00000
      6       0.7141      1.00000
      7       3.7660     -0.00069
      8       5.0174     -0.00000
      9       6.0356     -0.00000
     10       6.6904     -0.00000
     11       7.1869     -0.00000
     12       7.3513     -0.00000
     13       8.7754      0.00000
     14       9.7168      0.00000
     15       9.9599      0.00000
     16      11.3356      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6692      1.00000
      2      -7.6343      1.00000
      3      -6.2821      1.00000
      4      -4.4815      1.00000
      5      -1.9542      1.00000
      6       0.7141      1.00000
      7       3.7660     -0.00069
      8       5.0174     -0.00000
      9       6.0356     -0.00000
     10       6.6904     -0.00000
     11       7.1869     -0.00000
     12       7.3513     -0.00000
     13       8.7754      0.00000
     14       9.7162      0.00000
     15       9.9594      0.00000
     16      10.8761      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6692      1.00000
      2      -7.6343      1.00000
      3      -6.2821      1.00000
      4      -4.4815      1.00000
      5      -1.9542      1.00000
      6       0.7141      1.00000
      7       3.7660     -0.00069
      8       5.0174     -0.00000
      9       6.0356     -0.00000
     10       6.6904     -0.00000
     11       7.1869     -0.00000
     12       7.3513     -0.00000
     13       8.7754      0.00000
     14       9.7162      0.00000
     15       9.9593      0.00000
     16      10.8772      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9311      1.00000
      2      -5.8889      1.00000
      3      -4.5299      1.00000
      4      -2.7358      1.00000
      5      -0.2725      1.00000
      6       1.1860      1.00000
      7       2.1346      1.00000
      8       2.8947      1.01693
      9       3.8163     -0.00019
     10       5.4432     -0.00000
     11       5.7272     -0.00000
     12       7.7262     -0.00000
     13       8.1794     -0.00000
     14       8.6761     -0.00000
     15       9.9740      0.00000
     16      11.0621      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9311      1.00000
      2      -5.8889      1.00000
      3      -4.5299      1.00000
      4      -2.7358      1.00000
      5      -0.2725      1.00000
      6       1.1860      1.00000
      7       2.1346      1.00000
      8       2.8947      1.01692
      9       3.8163     -0.00019
     10       5.4432     -0.00000
     11       5.7272     -0.00000
     12       7.7262     -0.00000
     13       8.1794     -0.00000
     14       8.6761     -0.00000
     15      10.0081      0.00000
     16      10.9899      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9311      1.00000
      2      -5.8889      1.00000
      3      -4.5299      1.00000
      4      -2.7358      1.00000
      5      -0.2725      1.00000
      6       1.1860      1.00000
      7       2.1346      1.00000
      8       2.8947      1.01692
      9       3.8163     -0.00019
     10       5.4431     -0.00000
     11       5.7272     -0.00000
     12       7.7262     -0.00000
     13       8.1794     -0.00000
     14       8.6761     -0.00000
     15       9.9654      0.00000
     16      10.9192      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6904      1.00000
      2      -3.6421      1.00000
      3      -2.2968      1.00000
      4      -1.9588      1.00000
      5      -1.0189      1.00000
      6      -0.5305      1.00000
      7       0.6089      1.00000
      8       2.1759      1.00000
      9       2.5724      1.00001
     10       4.6710     -0.00000
     11       4.8690     -0.00000
     12       7.1592     -0.00000
     13       7.6602     -0.00000
     14       9.7831      0.00000
     15       9.9927      0.00000
     16      10.4966      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6904      1.00000
      2      -3.6421      1.00000
      3      -2.2968      1.00000
      4      -1.9588      1.00000
      5      -1.0189      1.00000
      6      -0.5305      1.00000
      7       0.6089      1.00000
      8       2.1759      1.00000
      9       2.5724      1.00001
     10       4.6709     -0.00000
     11       4.8690     -0.00000
     12       7.1592     -0.00000
     13       7.6602     -0.00000
     14       9.7799      0.00000
     15       9.9910      0.00000
     16      10.5009      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6904      1.00000
      2      -3.6421      1.00000
      3      -2.2968      1.00000
      4      -1.9588      1.00000
      5      -1.0189      1.00000
      6      -0.5305      1.00000
      7       0.6089      1.00000
      8       2.1759      1.00000
      9       2.5724      1.00001
     10       4.6709     -0.00000
     11       4.8690     -0.00000
     12       7.1592     -0.00000
     13       7.6601     -0.00000
     14       9.7811      0.00000
     15       9.9837      0.00000
     16      10.5006      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1561      1.00000
      2      -9.1268      1.00000
      3      -7.7820      1.00000
      4      -5.9867      1.00000
      5      -3.4749      1.00000
      6      -0.7564      1.00000
      7       2.5316      1.00000
      8       5.2871     -0.00000
      9       5.9697     -0.00000
     10       8.4827     -0.00000
     11       8.5457     -0.00000
     12      10.9594      0.00000
     13      11.0101      0.00000
     14      11.5824      0.00000
     15      11.7786      0.00000
     16      12.6303      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1561      1.00000
      2      -9.1268      1.00000
      3      -7.7820      1.00000
      4      -5.9867      1.00000
      5      -3.4749      1.00000
      6      -0.7564      1.00000
      7       2.5316      1.00000
      8       5.2871     -0.00000
      9       5.9697     -0.00000
     10       8.4827     -0.00000
     11       8.5457     -0.00000
     12      10.9567      0.00000
     13      11.0122      0.00000
     14      11.5862      0.00000
     15      11.8163      0.00000
     16      12.6154      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1561      1.00000
      2      -9.1268      1.00000
      3      -7.7820      1.00000
      4      -5.9867      1.00000
      5      -3.4749      1.00000
      6      -0.7564      1.00000
      7       2.5316      1.00000
      8       5.2871     -0.00000
      9       5.9697     -0.00000
     10       8.4827     -0.00000
     11       8.5457     -0.00000
     12      10.9566      0.00000
     13      11.0123      0.00000
     14      11.5887      0.00000
     15      11.7944      0.00000
     16      12.6153      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1650      1.00000
      2      -8.1322      1.00000
      3      -6.7824      1.00000
      4      -4.9830      1.00000
      5      -2.4581      1.00000
      6       0.2325      1.00000
      7       3.4553     -0.03024
      8       5.9846     -0.00000
      9       6.7131     -0.00000
     10       7.2717     -0.00000
     11       7.9843     -0.00000
     12       8.9541      0.00000
     13       9.2000      0.00000
     14       9.5852      0.00000
     15       9.8104      0.00000
     16      10.2975      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1650      1.00000
      2      -8.1322      1.00000
      3      -6.7824      1.00000
      4      -4.9830      1.00000
      5      -2.4581      1.00000
      6       0.2325      1.00000
      7       3.4553     -0.03024
      8       5.9846     -0.00000
      9       6.7131     -0.00000
     10       7.2717     -0.00000
     11       7.9843     -0.00000
     12       8.9545      0.00000
     13       9.2000      0.00000
     14       9.5873      0.00000
     15       9.8095      0.00000
     16      10.3038      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1650      1.00000
      2      -8.1322      1.00000
      3      -6.7824      1.00000
      4      -4.9830      1.00000
      5      -2.4581      1.00000
      6       0.2325      1.00000
      7       3.4553     -0.03024
      8       5.9846     -0.00000
      9       6.7131     -0.00000
     10       7.2717     -0.00000
     11       7.9843     -0.00000
     12       8.9540      0.00000
     13       9.2000      0.00000
     14       9.5856      0.00000
     15       9.8104      0.00000
     16      10.3048      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1650      1.00000
      2      -8.1322      1.00000
      3      -6.7824      1.00000
      4      -4.9830      1.00000
      5      -2.4581      1.00000
      6       0.2325      1.00000
      7       3.4553     -0.03024
      8       5.9846     -0.00000
      9       6.7131     -0.00000
     10       7.2717     -0.00000
     11       7.9843     -0.00000
     12       8.9542      0.00000
     13       9.2000      0.00000
     14       9.5861      0.00000
     15       9.8096      0.00000
     16      10.2966      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1650      1.00000
      2      -8.1322      1.00000
      3      -6.7824      1.00000
      4      -4.9830      1.00000
      5      -2.4581      1.00000
      6       0.2325      1.00000
      7       3.4553     -0.03025
      8       5.9846     -0.00000
      9       6.7131     -0.00000
     10       7.2717     -0.00000
     11       7.9843     -0.00000
     12       8.9550      0.00000
     13       9.2001      0.00000
     14       9.5865      0.00000
     15       9.8096      0.00000
     16      10.3187      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1650      1.00000
      2      -8.1322      1.00000
      3      -6.7824      1.00000
      4      -4.9830      1.00000
      5      -2.4581      1.00000
      6       0.2325      1.00000
      7       3.4553     -0.03024
      8       5.9846     -0.00000
      9       6.7131     -0.00000
     10       7.2717     -0.00000
     11       7.9843     -0.00000
     12       8.9542      0.00000
     13       9.2000      0.00000
     14       9.5854      0.00000
     15       9.8099      0.00000
     16      10.2971      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6764      1.00000
      2      -6.6376      1.00000
      3      -5.2809      1.00000
      4      -3.4814      1.00000
      5      -0.9630      1.00000
      6       1.6214      1.00000
      7       3.1702      0.78528
      8       4.2829     -0.00000
      9       5.1654     -0.00000
     10       5.6451     -0.00000
     11       7.1303     -0.00000
     12       7.4871     -0.00000
     13       8.0308     -0.00000
     14       8.4840     -0.00000
     15       9.0733      0.00000
     16       9.6746      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6764      1.00000
      2      -6.6376      1.00000
      3      -5.2809      1.00000
      4      -3.4814      1.00000
      5      -0.9630      1.00000
      6       1.6214      1.00000
      7       3.1702      0.78533
      8       4.2829     -0.00000
      9       5.1654     -0.00000
     10       5.6451     -0.00000
     11       7.1303     -0.00000
     12       7.4871     -0.00000
     13       8.0307     -0.00000
     14       8.4833     -0.00000
     15       9.0733      0.00000
     16       9.6712      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6764      1.00000
      2      -6.6376      1.00000
      3      -5.2809      1.00000
      4      -3.4814      1.00000
      5      -0.9630      1.00000
      6       1.6214      1.00000
      7       3.1702      0.78528
      8       4.2829     -0.00000
      9       5.1654     -0.00000
     10       5.6451     -0.00000
     11       7.1303     -0.00000
     12       7.4871     -0.00000
     13       8.0306     -0.00000
     14       8.4834     -0.00000
     15       9.0743      0.00000
     16       9.6716      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6764      1.00000
      2      -6.6376      1.00000
      3      -5.2809      1.00000
      4      -3.4814      1.00000
      5      -0.9630      1.00000
      6       1.6214      1.00000
      7       3.1702      0.78528
      8       4.2829     -0.00000
      9       5.1654     -0.00000
     10       5.6451     -0.00000
     11       7.1303     -0.00000
     12       7.4871     -0.00000
     13       8.0307     -0.00000
     14       8.4840     -0.00000
     15       9.0736      0.00000
     16       9.6719      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6764      1.00000
      2      -6.6376      1.00000
      3      -5.2809      1.00000
      4      -3.4814      1.00000
      5      -0.9630      1.00000
      6       1.6214      1.00000
      7       3.1702      0.78527
      8       4.2829     -0.00000
      9       5.1654     -0.00000
     10       5.6451     -0.00000
     11       7.1303     -0.00000
     12       7.4871     -0.00000
     13       8.0306     -0.00000
     14       8.4830     -0.00000
     15       9.0730      0.00000
     16       9.6802      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6764      1.00000
      2      -6.6376      1.00000
      3      -5.2809      1.00000
      4      -3.4814      1.00000
      5      -0.9630      1.00000
      6       1.6214      1.00000
      7       3.1702      0.78535
      8       4.2829     -0.00000
      9       5.1654     -0.00000
     10       5.6451     -0.00000
     11       7.1303     -0.00000
     12       7.4871     -0.00000
     13       8.0306     -0.00000
     14       8.4828     -0.00000
     15       9.0735      0.00000
     16       9.8029      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6861      1.00000
      2      -4.6400      1.00000
      3      -3.2813      1.00000
      4      -1.5178      1.00000
      5      -0.2692      1.00000
      6       0.5234      1.00000
      7       1.3624      1.00000
      8       2.4536      1.00000
      9       3.7907     -0.00037
     10       4.0658     -0.00000
     11       6.2522     -0.00000
     12       6.7307     -0.00000
     13       7.7153     -0.00000
     14       8.4969     -0.00000
     15       9.0381      0.00000
     16       9.6840      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6861      1.00000
      2      -4.6400      1.00000
      3      -3.2813      1.00000
      4      -1.5178      1.00000
      5      -0.2692      1.00000
      6       0.5234      1.00000
      7       1.3624      1.00000
      8       2.4536      1.00000
      9       3.7907     -0.00037
     10       4.0658     -0.00000
     11       6.2522     -0.00000
     12       6.7307     -0.00000
     13       7.7146     -0.00000
     14       8.4749     -0.00000
     15       9.2026      0.00000
     16       9.7173      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6861      1.00000
      2      -4.6400      1.00000
      3      -3.2813      1.00000
      4      -1.5178      1.00000
      5      -0.2692      1.00000
      6       0.5234      1.00000
      7       1.3624      1.00000
      8       2.4536      1.00000
      9       3.7907     -0.00037
     10       4.0658     -0.00000
     11       6.2522     -0.00000
     12       6.7307     -0.00000
     13       7.7187     -0.00000
     14       8.4719     -0.00000
     15       8.9839      0.00000
     16       9.4500      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6861      1.00000
      2      -4.6400      1.00000
      3      -3.2813      1.00000
      4      -1.5178      1.00000
      5      -0.2692      1.00000
      6       0.5234      1.00000
      7       1.3624      1.00000
      8       2.4536      1.00000
      9       3.7907     -0.00037
     10       4.0658     -0.00000
     11       6.2522     -0.00000
     12       6.7307     -0.00000
     13       7.7167     -0.00000
     14       8.4933     -0.00000
     15       8.9826      0.00000
     16       9.6147      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6861      1.00000
      2      -4.6400      1.00000
      3      -3.2813      1.00000
      4      -1.5178      1.00000
      5      -0.2692      1.00000
      6       0.5234      1.00000
      7       1.3624      1.00000
      8       2.4536      1.00000
      9       3.7907     -0.00037
     10       4.0658     -0.00000
     11       6.2522     -0.00000
     12       6.7307     -0.00000
     13       7.7146     -0.00000
     14       8.5479     -0.00000
     15       9.2031      0.00000
     16       9.6061      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6861      1.00000
      2      -4.6400      1.00000
      3      -3.2813      1.00000
      4      -1.5178      1.00000
      5      -0.2692      1.00000
      6       0.5234      1.00000
      7       1.3624      1.00000
      8       2.4536      1.00000
      9       3.7907     -0.00037
     10       4.0658     -0.00000
     11       6.2522     -0.00000
     12       6.7307     -0.00000
     13       7.7151     -0.00000
     14       8.4719     -0.00000
     15       8.9832      0.00000
     16       9.3873      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.2054      1.00000
      2      -3.1847      1.00000
      3      -2.1659      1.00000
      4      -2.1444      1.00000
      5      -1.0343      1.00000
      6      -0.6528      1.00000
      7       0.7963      1.00000
      8       1.5551      1.00000
      9       3.5909     -0.01672
     10       3.7496     -0.00100
     11       5.8224     -0.00000
     12       6.2203     -0.00000
     13       7.3678     -0.00000
     14       8.2198     -0.00000
     15       9.0646      0.00000
     16       9.3562      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2054      1.00000
      2      -3.1847      1.00000
      3      -2.1659      1.00000
      4      -2.1444      1.00000
      5      -1.0343      1.00000
      6      -0.6528      1.00000
      7       0.7962      1.00000
      8       1.5551      1.00000
      9       3.5909     -0.01673
     10       3.7496     -0.00100
     11       5.8224     -0.00000
     12       6.2203     -0.00000
     13       7.3679     -0.00000
     14       8.2198     -0.00000
     15       9.0602      0.00000
     16       9.3172      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2054      1.00000
      2      -3.1847      1.00000
      3      -2.1659      1.00000
      4      -2.1444      1.00000
      5      -1.0343      1.00000
      6      -0.6528      1.00000
      7       0.7963      1.00000
      8       1.5550      1.00000
      9       3.5909     -0.01673
     10       3.7496     -0.00100
     11       5.8224     -0.00000
     12       6.2203     -0.00000
     13       7.3679     -0.00000
     14       8.2198     -0.00000
     15       9.0604      0.00000
     16       9.3228      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9245      1.00000
      2      -6.8870      1.00000
      3      -5.5314      1.00000
      4      -3.7314      1.00000
      5      -1.2062      1.00000
      6       1.4312      1.00000
      7       4.3370     -0.00000
      8       5.4537     -0.00000
      9       5.8675     -0.00000
     10       6.5458     -0.00000
     11       6.8733     -0.00000
     12       7.2983     -0.00000
     13       7.7949     -0.00000
     14       7.8850     -0.00000
     15       8.0483     -0.00000
     16       9.4388      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9245      1.00000
      2      -6.8870      1.00000
      3      -5.5314      1.00000
      4      -3.7314      1.00000
      5      -1.2062      1.00000
      6       1.4312      1.00000
      7       4.3370     -0.00000
      8       5.4537     -0.00000
      9       5.8675     -0.00000
     10       6.5459     -0.00000
     11       6.8733     -0.00000
     12       7.2983     -0.00000
     13       7.7951     -0.00000
     14       7.8849     -0.00000
     15       8.0483     -0.00000
     16       9.6008      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9245      1.00000
      2      -6.8870      1.00000
      3      -5.5314      1.00000
      4      -3.7314      1.00000
      5      -1.2063      1.00000
      6       1.4312      1.00000
      7       4.3370     -0.00000
      8       5.4537     -0.00000
      9       5.8675     -0.00000
     10       6.5459     -0.00000
     11       6.8733     -0.00000
     12       7.2983     -0.00000
     13       7.7949     -0.00000
     14       7.8851     -0.00000
     15       8.0483     -0.00000
     16       9.4648      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1831      1.00000
      2      -5.1398      1.00000
      3      -3.7793      1.00000
      4      -1.9945      1.00000
      5       0.4419      1.00000
      6       1.9137      1.00000
      7       2.8092      1.00453
      8       3.5526     -0.02527
      9       4.4726     -0.00000
     10       4.6090     -0.00000
     11       5.5411     -0.00000
     12       6.0621     -0.00000
     13       6.6801     -0.00000
     14       7.1878     -0.00000
     15       8.5376     -0.00000
     16       8.9662      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1831      1.00000
      2      -5.1398      1.00000
      3      -3.7793      1.00000
      4      -1.9945      1.00000
      5       0.4419      1.00000
      6       1.9137      1.00000
      7       2.8092      1.00453
      8       3.5526     -0.02528
      9       4.4726     -0.00000
     10       4.6090     -0.00000
     11       5.5411     -0.00000
     12       6.0621     -0.00000
     13       6.6801     -0.00000
     14       7.1856     -0.00000
     15       8.4759     -0.00000
     16       8.8622      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1831      1.00000
      2      -5.1398      1.00000
      3      -3.7793      1.00000
      4      -1.9945      1.00000
      5       0.4419      1.00000
      6       1.9137      1.00000
      7       2.8092      1.00453
      8       3.5526     -0.02528
      9       4.4726     -0.00000
     10       4.6090     -0.00000
     11       5.5411     -0.00000
     12       6.0621     -0.00000
     13       6.6801     -0.00000
     14       7.1856     -0.00000
     15       8.4527     -0.00000
     16       8.8126      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1831      1.00000
      2      -5.1398      1.00000
      3      -3.7793      1.00000
      4      -1.9945      1.00000
      5       0.4419      1.00000
      6       1.9137      1.00000
      7       2.8092      1.00453
      8       3.5526     -0.02527
      9       4.4726     -0.00000
     10       4.6090     -0.00000
     11       5.5411     -0.00000
     12       6.0621     -0.00000
     13       6.6801     -0.00000
     14       7.1865     -0.00000
     15       8.4927     -0.00000
     16       8.8435      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1831      1.00000
      2      -5.1398      1.00000
      3      -3.7793      1.00000
      4      -1.9945      1.00000
      5       0.4419      1.00000
      6       1.9137      1.00000
      7       2.8092      1.00453
      8       3.5526     -0.02528
      9       4.4726     -0.00000
     10       4.6090     -0.00000
     11       5.5412     -0.00000
     12       6.0621     -0.00000
     13       6.6801     -0.00000
     14       7.1859     -0.00000
     15       8.4593     -0.00000
     16       8.9824      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1831      1.00000
      2      -5.1398      1.00000
      3      -3.7793      1.00000
      4      -1.9945      1.00000
      5       0.4419      1.00000
      6       1.9137      1.00000
      7       2.8092      1.00453
      8       3.5526     -0.02528
      9       4.4726     -0.00000
     10       4.6090     -0.00000
     11       5.5411     -0.00000
     12       6.0621     -0.00000
     13       6.6801     -0.00000
     14       7.1857     -0.00000
     15       8.6220     -0.00000
     16       9.1608      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9379      1.00000
      2      -2.8941      1.00000
      3      -1.5545      1.00000
      4      -1.2060      1.00000
      5      -0.2875      1.00000
      6       0.1888      1.00000
      7       1.3355      1.00000
      8       2.8044      1.00413
      9       3.1641      0.80506
     10       4.0767     -0.00000
     11       4.8694     -0.00000
     12       5.6104     -0.00000
     13       5.9207     -0.00000
     14       6.8152     -0.00000
     15       7.9274     -0.00000
     16       8.2906     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9379      1.00000
      2      -2.8941      1.00000
      3      -1.5545      1.00000
      4      -1.2060      1.00000
      5      -0.2875      1.00000
      6       0.1888      1.00000
      7       1.3355      1.00000
      8       2.8044      1.00413
      9       3.1641      0.80506
     10       4.0767     -0.00000
     11       4.8694     -0.00000
     12       5.6104     -0.00000
     13       5.9207     -0.00000
     14       6.8152     -0.00000
     15       7.9302     -0.00000
     16       8.3860     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9379      1.00000
      2      -2.8941      1.00000
      3      -1.5545      1.00000
      4      -1.2060      1.00000
      5      -0.2875      1.00000
      6       0.1888      1.00000
      7       1.3355      1.00000
      8       2.8044      1.00413
      9       3.1641      0.80523
     10       4.0767     -0.00000
     11       4.8694     -0.00000
     12       5.6104     -0.00000
     13       5.9207     -0.00000
     14       6.8151     -0.00000
     15       7.9219     -0.00000
     16       8.4302     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9379      1.00000
      2      -2.8941      1.00000
      3      -1.5545      1.00000
      4      -1.2060      1.00000
      5      -0.2875      1.00000
      6       0.1888      1.00000
      7       1.3355      1.00000
      8       2.8044      1.00413
      9       3.1641      0.80506
     10       4.0767     -0.00000
     11       4.8694     -0.00000
     12       5.6104     -0.00000
     13       5.9207     -0.00000
     14       6.8152     -0.00000
     15       7.9283     -0.00000
     16       8.3405     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9379      1.00000
      2      -2.8941      1.00000
      3      -1.5545      1.00000
      4      -1.2060      1.00000
      5      -0.2875      1.00000
      6       0.1888      1.00000
      7       1.3355      1.00000
      8       2.8044      1.00413
      9       3.1641      0.80517
     10       4.0767     -0.00000
     11       4.8694     -0.00000
     12       5.6104     -0.00000
     13       5.9207     -0.00000
     14       6.8151     -0.00000
     15       7.9808     -0.00000
     16       8.2631     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9379      1.00000
      2      -2.8941      1.00000
      3      -1.5545      1.00000
      4      -1.2060      1.00000
      5      -0.2875      1.00000
      6       0.1888      1.00000
      7       1.3355      1.00000
      8       2.8044      1.00413
      9       3.1641      0.80509
     10       4.0767     -0.00000
     11       4.8694     -0.00000
     12       5.6104     -0.00000
     13       5.9207     -0.00000
     14       6.8152     -0.00000
     15       7.9264     -0.00000
     16       8.4505     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1855      1.00000
      2      -3.1422      1.00000
      3      -1.7901      1.00000
      4      -0.0834      1.00000
      5       1.1994      1.00000
      6       1.2166      1.00000
      7       1.8183      1.00000
      8       2.2258      1.00000
      9       2.9616      1.03177
     10       3.4826     -0.03536
     11       4.2279     -0.00000
     12       5.3008     -0.00000
     13       5.3334     -0.00000
     14       5.9905     -0.00000
     15       7.8839     -0.00000
     16       8.1554     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1855      1.00000
      2      -3.1422      1.00000
      3      -1.7901      1.00000
      4      -0.0834      1.00000
      5       1.1994      1.00000
      6       1.2166      1.00000
      7       1.8183      1.00000
      8       2.2258      1.00000
      9       2.9616      1.03177
     10       3.4826     -0.03536
     11       4.2279     -0.00000
     12       5.3007     -0.00000
     13       5.3334     -0.00000
     14       5.9905     -0.00000
     15       7.9004     -0.00000
     16       7.9237     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1855      1.00000
      2      -3.1422      1.00000
      3      -1.7901      1.00000
      4      -0.0834      1.00000
      5       1.1994      1.00000
      6       1.2166      1.00000
      7       1.8183      1.00000
      8       2.2258      1.00000
      9       2.9616      1.03177
     10       3.4826     -0.03536
     11       4.2279     -0.00000
     12       5.3007     -0.00000
     13       5.3334     -0.00000
     14       5.9905     -0.00000
     15       7.9001     -0.00000
     16       7.9514     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.7054      1.00000
      2      -1.6807      1.00000
      3      -0.7062      1.00000
      4      -0.6411      1.00000
      5       0.4178      1.00000
      6       0.7690      1.00000
      7       1.0109      1.00000
      8       1.8172      1.00000
      9       2.3235      1.00000
     10       2.5876      1.00002
     11       3.9151     -0.00001
     12       5.1883     -0.00000
     13       5.4516     -0.00000
     14       5.5863     -0.00000
     15       7.3026     -0.00000
     16       7.6363     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7054      1.00000
      2      -1.6807      1.00000
      3      -0.7062      1.00000
      4      -0.6411      1.00000
      5       0.4178      1.00000
      6       0.7690      1.00000
      7       1.0109      1.00000
      8       1.8172      1.00000
      9       2.3235      1.00000
     10       2.5876      1.00002
     11       3.9151     -0.00001
     12       5.1883     -0.00000
     13       5.4516     -0.00000
     14       5.5863     -0.00000
     15       7.3109     -0.00000
     16       7.6984     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7054      1.00000
      2      -1.6807      1.00000
      3      -0.7062      1.00000
      4      -0.6411      1.00000
      5       0.4178      1.00000
      6       0.7690      1.00000
      7       1.0109      1.00000
      8       1.8172      1.00000
      9       2.3235      1.00000
     10       2.5876      1.00002
     11       3.9151     -0.00001
     12       5.1883     -0.00000
     13       5.4516     -0.00000
     14       5.5863     -0.00000
     15       7.3033     -0.00000
     16       7.6739     -0.00000
 Fermi energy:         3.2423605550

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8990      1.00000
      2      -9.8721      1.00000
      3      -8.5312      1.00000
      4      -6.7402      1.00000
      5      -4.2432      1.00000
      6      -1.5066      1.00000
      7       1.7824      1.00000
      8       4.6422     -0.00000
      9       5.3499     -0.00000
     10       7.9038     -0.00000
     11       7.9960     -0.00000
     12      11.8790      0.00000
     13      12.2026      0.00000
     14      16.0569      0.00000
     15      16.1870      0.00000
     16      16.4972      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6514      1.00000
      2      -9.6237      1.00000
      3      -8.2815      1.00000
      4      -6.4889      1.00000
      5      -3.9866      1.00000
      6      -1.2560      1.00000
      7       2.0364      1.00000
      8       4.8606     -0.00000
      9       5.5577     -0.00000
     10       8.1033     -0.00000
     11       8.1917     -0.00000
     12      12.0185      0.00000
     13      12.2957      0.00000
     14      12.8229      0.00000
     15      13.6569      0.00000
     16      14.3833      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6514      1.00000
      2      -9.6237      1.00000
      3      -8.2815      1.00000
      4      -6.4889      1.00000
      5      -3.9866      1.00000
      6      -1.2560      1.00000
      7       2.0364      1.00000
      8       4.8606     -0.00000
      9       5.5577     -0.00000
     10       8.1033     -0.00000
     11       8.1917     -0.00000
     12      12.0185      0.00000
     13      12.2957      0.00000
     14      12.8229      0.00000
     15      13.6563      0.00000
     16      14.2483      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6514      1.00000
      2      -9.6237      1.00000
      3      -8.2815      1.00000
      4      -6.4889      1.00000
      5      -3.9866      1.00000
      6      -1.2560      1.00000
      7       2.0364      1.00000
      8       4.8606     -0.00000
      9       5.5577     -0.00000
     10       8.1033     -0.00000
     11       8.1917     -0.00000
     12      12.0185      0.00000
     13      12.2956      0.00000
     14      12.8229      0.00000
     15      13.6567      0.00000
     16      14.2884      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9084      1.00000
      2      -8.8782      1.00000
      3      -7.5322      1.00000
      4      -5.7356      1.00000
      5      -3.2198      1.00000
      6      -0.5078      1.00000
      7       2.7708      1.00209
      8       5.4877     -0.00000
      9       6.1713     -0.00000
     10       8.3765     -0.00000
     11       8.7382      0.00000
     12       9.2781      0.00000
     13       9.7785      0.00000
     14      10.8511      0.00000
     15      12.2778      0.00000
     16      12.6815      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9084      1.00000
      2      -8.8782      1.00000
      3      -7.5322      1.00000
      4      -5.7356      1.00000
      5      -3.2198      1.00000
      6      -0.5078      1.00000
      7       2.7708      1.00209
      8       5.4877     -0.00000
      9       6.1713     -0.00000
     10       8.3765     -0.00000
     11       8.7382      0.00000
     12       9.2781      0.00000
     13       9.7785      0.00000
     14      10.8511      0.00000
     15      12.2707      0.00000
     16      12.6211      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9084      1.00000
      2      -8.8782      1.00000
      3      -7.5322      1.00000
      4      -5.7356      1.00000
      5      -3.2198      1.00000
      6      -0.5078      1.00000
      7       2.7708      1.00209
      8       5.4877     -0.00000
      9       6.1713     -0.00000
     10       8.3765     -0.00000
     11       8.7382      0.00000
     12       9.2781      0.00000
     13       9.7785      0.00000
     14      10.8511      0.00000
     15      12.2654      0.00000
     16      12.6197      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6692      1.00000
      2      -7.6343      1.00000
      3      -6.2821      1.00000
      4      -4.4815      1.00000
      5      -1.9542      1.00000
      6       0.7141      1.00000
      7       3.7660     -0.00069
      8       5.0174     -0.00000
      9       6.0356     -0.00000
     10       6.6904     -0.00000
     11       7.1869     -0.00000
     12       7.3513     -0.00000
     13       8.7754      0.00000
     14       9.7162      0.00000
     15       9.9592      0.00000
     16      10.8797      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6692      1.00000
      2      -7.6343      1.00000
      3      -6.2821      1.00000
      4      -4.4815      1.00000
      5      -1.9542      1.00000
      6       0.7141      1.00000
      7       3.7660     -0.00069
      8       5.0174     -0.00000
      9       6.0356     -0.00000
     10       6.6904     -0.00000
     11       7.1869     -0.00000
     12       7.3513     -0.00000
     13       8.7754      0.00000
     14       9.7162      0.00000
     15       9.9593      0.00000
     16      10.8760      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6692      1.00000
      2      -7.6343      1.00000
      3      -6.2821      1.00000
      4      -4.4815      1.00000
      5      -1.9542      1.00000
      6       0.7141      1.00000
      7       3.7660     -0.00069
      8       5.0174     -0.00000
      9       6.0356     -0.00000
     10       6.6904     -0.00000
     11       7.1869     -0.00000
     12       7.3513     -0.00000
     13       8.7754      0.00000
     14       9.7163      0.00000
     15       9.9593      0.00000
     16      10.8768      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9311      1.00000
      2      -5.8889      1.00000
      3      -4.5299      1.00000
      4      -2.7358      1.00000
      5      -0.2725      1.00000
      6       1.1860      1.00000
      7       2.1346      1.00000
      8       2.8947      1.01692
      9       3.8163     -0.00019
     10       5.4431     -0.00000
     11       5.7272     -0.00000
     12       7.7262     -0.00000
     13       8.1794     -0.00000
     14       8.6762     -0.00000
     15       9.9655      0.00000
     16      10.9229      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9311      1.00000
      2      -5.8889      1.00000
      3      -4.5300      1.00000
      4      -2.7358      1.00000
      5      -0.2725      1.00000
      6       1.1860      1.00000
      7       2.1346      1.00000
      8       2.8947      1.01692
      9       3.8163     -0.00019
     10       5.4431     -0.00000
     11       5.7272     -0.00000
     12       7.7262     -0.00000
     13       8.1794     -0.00000
     14       8.6761     -0.00000
     15       9.9665      0.00000
     16      10.9433      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9311      1.00000
      2      -5.8889      1.00000
      3      -4.5299      1.00000
      4      -2.7358      1.00000
      5      -0.2725      1.00000
      6       1.1860      1.00000
      7       2.1346      1.00000
      8       2.8947      1.01693
      9       3.8163     -0.00019
     10       5.4431     -0.00000
     11       5.7272     -0.00000
     12       7.7262     -0.00000
     13       8.1794     -0.00000
     14       8.6762     -0.00000
     15       9.9661      0.00000
     16      10.9443      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6904      1.00000
      2      -3.6421      1.00000
      3      -2.2968      1.00000
      4      -1.9588      1.00000
      5      -1.0189      1.00000
      6      -0.5305      1.00000
      7       0.6089      1.00000
      8       2.1758      1.00000
      9       2.5724      1.00001
     10       4.6709     -0.00000
     11       4.8690     -0.00000
     12       7.1592     -0.00000
     13       7.6601     -0.00000
     14       9.7804      0.00000
     15       9.9952      0.00000
     16      10.4985      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6904      1.00000
      2      -3.6421      1.00000
      3      -2.2968      1.00000
      4      -1.9588      1.00000
      5      -1.0189      1.00000
      6      -0.5305      1.00000
      7       0.6089      1.00000
      8       2.1759      1.00000
      9       2.5724      1.00001
     10       4.6709     -0.00000
     11       4.8690     -0.00000
     12       7.1592     -0.00000
     13       7.6601     -0.00000
     14       9.8009      0.00000
     15      10.0188      0.00000
     16      10.4636      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6904      1.00000
      2      -3.6421      1.00000
      3      -2.2968      1.00000
      4      -1.9588      1.00000
      5      -1.0189      1.00000
      6      -0.5305      1.00000
      7       0.6089      1.00000
      8       2.1759      1.00000
      9       2.5724      1.00001
     10       4.6709     -0.00000
     11       4.8690     -0.00000
     12       7.1592     -0.00000
     13       7.6602     -0.00000
     14       9.7818      0.00000
     15       9.9852      0.00000
     16      10.4980      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1561      1.00000
      2      -9.1268      1.00000
      3      -7.7820      1.00000
      4      -5.9867      1.00000
      5      -3.4749      1.00000
      6      -0.7564      1.00000
      7       2.5316      1.00000
      8       5.2871     -0.00000
      9       5.9697     -0.00000
     10       8.4827     -0.00000
     11       8.5457     -0.00000
     12      10.9570      0.00000
     13      11.0134      0.00000
     14      11.5878      0.00000
     15      11.8083      0.00000
     16      12.5978      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1561      1.00000
      2      -9.1268      1.00000
      3      -7.7820      1.00000
      4      -5.9867      1.00000
      5      -3.4749      1.00000
      6      -0.7564      1.00000
      7       2.5316      1.00000
      8       5.2871     -0.00000
      9       5.9697     -0.00000
     10       8.4827     -0.00000
     11       8.5457     -0.00000
     12      10.9565      0.00000
     13      11.0114      0.00000
     14      11.5886      0.00000
     15      11.7706      0.00000
     16      12.6002      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1561      1.00000
      2      -9.1268      1.00000
      3      -7.7820      1.00000
      4      -5.9867      1.00000
      5      -3.4749      1.00000
      6      -0.7564      1.00000
      7       2.5316      1.00000
      8       5.2871     -0.00000
      9       5.9697     -0.00000
     10       8.4827     -0.00000
     11       8.5457     -0.00000
     12      10.9572      0.00000
     13      11.0118      0.00000
     14      11.5865      0.00000
     15      11.7991      0.00000
     16      12.5990      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1650      1.00000
      2      -8.1322      1.00000
      3      -6.7824      1.00000
      4      -4.9830      1.00000
      5      -2.4581      1.00000
      6       0.2325      1.00000
      7       3.4553     -0.03025
      8       5.9846     -0.00000
      9       6.7131     -0.00000
     10       7.2717     -0.00000
     11       7.9843     -0.00000
     12       8.9547      0.00000
     13       9.2002      0.00000
     14       9.5859      0.00000
     15       9.8094      0.00000
     16      10.3621      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1650      1.00000
      2      -8.1322      1.00000
      3      -6.7824      1.00000
      4      -4.9830      1.00000
      5      -2.4581      1.00000
      6       0.2325      1.00000
      7       3.4553     -0.03025
      8       5.9846     -0.00000
      9       6.7131     -0.00000
     10       7.2717     -0.00000
     11       7.9842     -0.00000
     12       8.9542      0.00000
     13       9.2007      0.00000
     14       9.5858      0.00000
     15       9.8120      0.00000
     16      10.3549      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1650      1.00000
      2      -8.1322      1.00000
      3      -6.7824      1.00000
      4      -4.9830      1.00000
      5      -2.4581      1.00000
      6       0.2325      1.00000
      7       3.4553     -0.03025
      8       5.9846     -0.00000
      9       6.7131     -0.00000
     10       7.2717     -0.00000
     11       7.9843     -0.00000
     12       8.9545      0.00000
     13       9.2001      0.00000
     14       9.5862      0.00000
     15       9.8097      0.00000
     16      10.3150      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1650      1.00000
      2      -8.1322      1.00000
      3      -6.7824      1.00000
      4      -4.9830      1.00000
      5      -2.4581      1.00000
      6       0.2325      1.00000
      7       3.4553     -0.03025
      8       5.9846     -0.00000
      9       6.7131     -0.00000
     10       7.2717     -0.00000
     11       7.9843     -0.00000
     12       8.9543      0.00000
     13       9.2001      0.00000
     14       9.5857      0.00000
     15       9.8100      0.00000
     16      10.2998      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1650      1.00000
      2      -8.1322      1.00000
      3      -6.7824      1.00000
      4      -4.9830      1.00000
      5      -2.4581      1.00000
      6       0.2325      1.00000
      7       3.4553     -0.03025
      8       5.9846     -0.00000
      9       6.7131     -0.00000
     10       7.2717     -0.00000
     11       7.9843     -0.00000
     12       8.9543      0.00000
     13       9.2000      0.00000
     14       9.5853      0.00000
     15       9.8100      0.00000
     16      10.2990      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1650      1.00000
      2      -8.1322      1.00000
      3      -6.7824      1.00000
      4      -4.9830      1.00000
      5      -2.4581      1.00000
      6       0.2325      1.00000
      7       3.4553     -0.03025
      8       5.9846     -0.00000
      9       6.7131     -0.00000
     10       7.2717     -0.00000
     11       7.9843     -0.00000
     12       8.9541      0.00000
     13       9.2000      0.00000
     14       9.5852      0.00000
     15       9.8096      0.00000
     16      10.3010      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6764      1.00000
      2      -6.6376      1.00000
      3      -5.2809      1.00000
      4      -3.4815      1.00000
      5      -0.9630      1.00000
      6       1.6214      1.00000
      7       3.1702      0.78534
      8       4.2829     -0.00000
      9       5.1654     -0.00000
     10       5.6451     -0.00000
     11       7.1303     -0.00000
     12       7.4871     -0.00000
     13       8.0307     -0.00000
     14       8.4832     -0.00000
     15       9.0730      0.00000
     16       9.6748      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6764      1.00000
      2      -6.6376      1.00000
      3      -5.2809      1.00000
      4      -3.4815      1.00000
      5      -0.9630      1.00000
      6       1.6214      1.00000
      7       3.1702      0.78536
      8       4.2829     -0.00000
      9       5.1654     -0.00000
     10       5.6451     -0.00000
     11       7.1303     -0.00000
     12       7.4871     -0.00000
     13       8.0306     -0.00000
     14       8.4838     -0.00000
     15       9.0731      0.00000
     16       9.7099      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6764      1.00000
      2      -6.6376      1.00000
      3      -5.2809      1.00000
      4      -3.4815      1.00000
      5      -0.9630      1.00000
      6       1.6214      1.00000
      7       3.1702      0.78533
      8       4.2829     -0.00000
      9       5.1654     -0.00000
     10       5.6451     -0.00000
     11       7.1303     -0.00000
     12       7.4871     -0.00000
     13       8.0306     -0.00000
     14       8.4834     -0.00000
     15       9.0731      0.00000
     16       9.6716      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6764      1.00000
      2      -6.6376      1.00000
      3      -5.2809      1.00000
      4      -3.4815      1.00000
      5      -0.9630      1.00000
      6       1.6214      1.00000
      7       3.1702      0.78533
      8       4.2829     -0.00000
      9       5.1654     -0.00000
     10       5.6451     -0.00000
     11       7.1303     -0.00000
     12       7.4871     -0.00000
     13       8.0306     -0.00000
     14       8.4825     -0.00000
     15       9.0749      0.00000
     16       9.7082      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6764      1.00000
      2      -6.6376      1.00000
      3      -5.2809      1.00000
      4      -3.4815      1.00000
      5      -0.9630      1.00000
      6       1.6214      1.00000
      7       3.1702      0.78533
      8       4.2829     -0.00000
      9       5.1654     -0.00000
     10       5.6451     -0.00000
     11       7.1303     -0.00000
     12       7.4871     -0.00000
     13       8.0306     -0.00000
     14       8.4834     -0.00000
     15       9.0735      0.00000
     16       9.6748      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6764      1.00000
      2      -6.6376      1.00000
      3      -5.2809      1.00000
      4      -3.4815      1.00000
      5      -0.9630      1.00000
      6       1.6214      1.00000
      7       3.1702      0.78537
      8       4.2829     -0.00000
      9       5.1654     -0.00000
     10       5.6451     -0.00000
     11       7.1303     -0.00000
     12       7.4871     -0.00000
     13       8.0307     -0.00000
     14       8.4847     -0.00000
     15       9.0731      0.00000
     16       9.6824      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6861      1.00000
      2      -4.6400      1.00000
      3      -3.2813      1.00000
      4      -1.5178      1.00000
      5      -0.2692      1.00000
      6       0.5234      1.00000
      7       1.3624      1.00000
      8       2.4536      1.00000
      9       3.7907     -0.00037
     10       4.0658     -0.00000
     11       6.2522     -0.00000
     12       6.7307     -0.00000
     13       7.7145     -0.00000
     14       8.4907     -0.00000
     15       9.0229      0.00000
     16       9.6118      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6861      1.00000
      2      -4.6401      1.00000
      3      -3.2813      1.00000
      4      -1.5178      1.00000
      5      -0.2692      1.00000
      6       0.5234      1.00000
      7       1.3624      1.00000
      8       2.4536      1.00000
      9       3.7907     -0.00037
     10       4.0658     -0.00000
     11       6.2522     -0.00000
     12       6.7307     -0.00000
     13       7.7158     -0.00000
     14       8.4764     -0.00000
     15       9.0053      0.00000
     16       9.6976      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6861      1.00000
      2      -4.6400      1.00000
      3      -3.2813      1.00000
      4      -1.5178      1.00000
      5      -0.2692      1.00000
      6       0.5234      1.00000
      7       1.3624      1.00000
      8       2.4536      1.00000
      9       3.7907     -0.00037
     10       4.0658     -0.00000
     11       6.2522     -0.00000
     12       6.7307     -0.00000
     13       7.7146     -0.00000
     14       8.4734     -0.00000
     15       8.9899      0.00000
     16       9.4171      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6861      1.00000
      2      -4.6401      1.00000
      3      -3.2813      1.00000
      4      -1.5178      1.00000
      5      -0.2692      1.00000
      6       0.5234      1.00000
      7       1.3624      1.00000
      8       2.4536      1.00000
      9       3.7907     -0.00037
     10       4.0658     -0.00000
     11       6.2522     -0.00000
     12       6.7307     -0.00000
     13       7.7148     -0.00000
     14       8.4717     -0.00000
     15       9.0277      0.00000
     16       9.3850      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6861      1.00000
      2      -4.6400      1.00000
      3      -3.2813      1.00000
      4      -1.5178      1.00000
      5      -0.2692      1.00000
      6       0.5234      1.00000
      7       1.3624      1.00000
      8       2.4536      1.00000
      9       3.7907     -0.00037
     10       4.0658     -0.00000
     11       6.2522     -0.00000
     12       6.7307     -0.00000
     13       7.7179     -0.00000
     14       8.4716     -0.00000
     15       8.9932      0.00000
     16       9.5519      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6861      1.00000
      2      -4.6401      1.00000
      3      -3.2813      1.00000
      4      -1.5178      1.00000
      5      -0.2692      1.00000
      6       0.5234      1.00000
      7       1.3624      1.00000
      8       2.4536      1.00000
      9       3.7907     -0.00037
     10       4.0658     -0.00000
     11       6.2522     -0.00000
     12       6.7307     -0.00000
     13       7.7148     -0.00000
     14       8.4726     -0.00000
     15       8.9876      0.00000
     16       9.6760      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.2055      1.00000
      2      -3.1847      1.00000
      3      -2.1659      1.00000
      4      -2.1444      1.00000
      5      -1.0343      1.00000
      6      -0.6528      1.00000
      7       0.7962      1.00000
      8       1.5550      1.00000
      9       3.5909     -0.01672
     10       3.7496     -0.00100
     11       5.8224     -0.00000
     12       6.2203     -0.00000
     13       7.3679     -0.00000
     14       8.2198     -0.00000
     15       9.0639      0.00000
     16       9.3223      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2055      1.00000
      2      -3.1847      1.00000
      3      -2.1659      1.00000
      4      -2.1444      1.00000
      5      -1.0343      1.00000
      6      -0.6528      1.00000
      7       0.7962      1.00000
      8       1.5550      1.00000
      9       3.5909     -0.01673
     10       3.7496     -0.00100
     11       5.8224     -0.00000
     12       6.2203     -0.00000
     13       7.3679     -0.00000
     14       8.2197     -0.00000
     15       9.0602      0.00000
     16       9.3177      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2055      1.00000
      2      -3.1847      1.00000
      3      -2.1659      1.00000
      4      -2.1444      1.00000
      5      -1.0343      1.00000
      6      -0.6528      1.00000
      7       0.7962      1.00000
      8       1.5550      1.00000
      9       3.5909     -0.01672
     10       3.7496     -0.00100
     11       5.8224     -0.00000
     12       6.2203     -0.00000
     13       7.3679     -0.00000
     14       8.2198     -0.00000
     15       9.0601      0.00000
     16       9.3164      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9245      1.00000
      2      -6.8870      1.00000
      3      -5.5314      1.00000
      4      -3.7314      1.00000
      5      -1.2062      1.00000
      6       1.4312      1.00000
      7       4.3370     -0.00000
      8       5.4537     -0.00000
      9       5.8675     -0.00000
     10       6.5459     -0.00000
     11       6.8733     -0.00000
     12       7.2983     -0.00000
     13       7.7950     -0.00000
     14       7.8849     -0.00000
     15       8.0486     -0.00000
     16       9.8040      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9245      1.00000
      2      -6.8870      1.00000
      3      -5.5314      1.00000
      4      -3.7314      1.00000
      5      -1.2062      1.00000
      6       1.4312      1.00000
      7       4.3370     -0.00000
      8       5.4537     -0.00000
      9       5.8675     -0.00000
     10       6.5459     -0.00000
     11       6.8733     -0.00000
     12       7.2983     -0.00000
     13       7.7948     -0.00000
     14       7.8849     -0.00000
     15       8.0483     -0.00000
     16       9.7051      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9245      1.00000
      2      -6.8870      1.00000
      3      -5.5314      1.00000
      4      -3.7314      1.00000
      5      -1.2062      1.00000
      6       1.4312      1.00000
      7       4.3370     -0.00000
      8       5.4537     -0.00000
      9       5.8675     -0.00000
     10       6.5459     -0.00000
     11       6.8733     -0.00000
     12       7.2983     -0.00000
     13       7.7948     -0.00000
     14       7.8849     -0.00000
     15       8.0483     -0.00000
     16       9.4878      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1831      1.00000
      2      -5.1398      1.00000
      3      -3.7793      1.00000
      4      -1.9945      1.00000
      5       0.4419      1.00000
      6       1.9137      1.00000
      7       2.8092      1.00453
      8       3.5526     -0.02528
      9       4.4726     -0.00000
     10       4.6090     -0.00000
     11       5.5411     -0.00000
     12       6.0621     -0.00000
     13       6.6801     -0.00000
     14       7.1856     -0.00000
     15       8.4528     -0.00000
     16       8.8376      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1831      1.00000
      2      -5.1398      1.00000
      3      -3.7793      1.00000
      4      -1.9945      1.00000
      5       0.4419      1.00000
      6       1.9137      1.00000
      7       2.8092      1.00453
      8       3.5526     -0.02528
      9       4.4726     -0.00000
     10       4.6090     -0.00000
     11       5.5411     -0.00000
     12       6.0621     -0.00000
     13       6.6801     -0.00000
     14       7.1858     -0.00000
     15       8.5602     -0.00000
     16       9.1740      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1831      1.00000
      2      -5.1398      1.00000
      3      -3.7793      1.00000
      4      -1.9945      1.00000
      5       0.4419      1.00000
      6       1.9137      1.00000
      7       2.8092      1.00453
      8       3.5526     -0.02527
      9       4.4726     -0.00000
     10       4.6090     -0.00000
     11       5.5412     -0.00000
     12       6.0621     -0.00000
     13       6.6801     -0.00000
     14       7.1857     -0.00000
     15       8.5772     -0.00000
     16       9.0509      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1831      1.00000
      2      -5.1398      1.00000
      3      -3.7793      1.00000
      4      -1.9945      1.00000
      5       0.4419      1.00000
      6       1.9137      1.00000
      7       2.8092      1.00453
      8       3.5526     -0.02528
      9       4.4726     -0.00000
     10       4.6090     -0.00000
     11       5.5411     -0.00000
     12       6.0621     -0.00000
     13       6.6802     -0.00000
     14       7.1856     -0.00000
     15       8.4495     -0.00000
     16       8.8269      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1831      1.00000
      2      -5.1398      1.00000
      3      -3.7793      1.00000
      4      -1.9945      1.00000
      5       0.4419      1.00000
      6       1.9137      1.00000
      7       2.8092      1.00453
      8       3.5526     -0.02528
      9       4.4726     -0.00000
     10       4.6090     -0.00000
     11       5.5411     -0.00000
     12       6.0621     -0.00000
     13       6.6801     -0.00000
     14       7.1858     -0.00000
     15       8.4512     -0.00000
     16       9.0203      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1831      1.00000
      2      -5.1398      1.00000
      3      -3.7793      1.00000
      4      -1.9945      1.00000
      5       0.4419      1.00000
      6       1.9137      1.00000
      7       2.8092      1.00453
      8       3.5526     -0.02527
      9       4.4726     -0.00000
     10       4.6090     -0.00000
     11       5.5412     -0.00000
     12       6.0621     -0.00000
     13       6.6801     -0.00000
     14       7.1857     -0.00000
     15       8.7829      0.00000
     16       9.2258      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9379      1.00000
      2      -2.8941      1.00000
      3      -1.5545      1.00000
      4      -1.2060      1.00000
      5      -0.2875      1.00000
      6       0.1888      1.00000
      7       1.3355      1.00000
      8       2.8044      1.00413
      9       3.1641      0.80520
     10       4.0767     -0.00000
     11       4.8694     -0.00000
     12       5.6104     -0.00000
     13       5.9207     -0.00000
     14       6.8151     -0.00000
     15       7.9234     -0.00000
     16       8.2808     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9379      1.00000
      2      -2.8941      1.00000
      3      -1.5545      1.00000
      4      -1.2060      1.00000
      5      -0.2875      1.00000
      6       0.1888      1.00000
      7       1.3355      1.00000
      8       2.8044      1.00413
      9       3.1641      0.80529
     10       4.0767     -0.00000
     11       4.8694     -0.00000
     12       5.6104     -0.00000
     13       5.9207     -0.00000
     14       6.8152     -0.00000
     15       7.9197     -0.00000
     16       8.3480     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9379      1.00000
      2      -2.8941      1.00000
      3      -1.5545      1.00000
      4      -1.2060      1.00000
      5      -0.2875      1.00000
      6       0.1888      1.00000
      7       1.3355      1.00000
      8       2.8044      1.00413
      9       3.1641      0.80512
     10       4.0767     -0.00000
     11       4.8694     -0.00000
     12       5.6104     -0.00000
     13       5.9207     -0.00000
     14       6.8152     -0.00000
     15       7.9189     -0.00000
     16       8.2844     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9379      1.00000
      2      -2.8941      1.00000
      3      -1.5545      1.00000
      4      -1.2060      1.00000
      5      -0.2875      1.00000
      6       0.1888      1.00000
      7       1.3355      1.00000
      8       2.8044      1.00413
      9       3.1641      0.80517
     10       4.0767     -0.00000
     11       4.8694     -0.00000
     12       5.6104     -0.00000
     13       5.9207     -0.00000
     14       6.8152     -0.00000
     15       7.9212     -0.00000
     16       8.4702     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9379      1.00000
      2      -2.8941      1.00000
      3      -1.5545      1.00000
      4      -1.2060      1.00000
      5      -0.2875      1.00000
      6       0.1888      1.00000
      7       1.3355      1.00000
      8       2.8044      1.00413
      9       3.1641      0.80507
     10       4.0767     -0.00000
     11       4.8694     -0.00000
     12       5.6104     -0.00000
     13       5.9207     -0.00000
     14       6.8151     -0.00000
     15       7.9225     -0.00000
     16       8.3885     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9379      1.00000
      2      -2.8941      1.00000
      3      -1.5545      1.00000
      4      -1.2060      1.00000
      5      -0.2875      1.00000
      6       0.1888      1.00000
      7       1.3355      1.00000
      8       2.8044      1.00413
      9       3.1641      0.80527
     10       4.0767     -0.00000
     11       4.8694     -0.00000
     12       5.6104     -0.00000
     13       5.9207     -0.00000
     14       6.8151     -0.00000
     15       7.9353     -0.00000
     16       8.3777     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1856      1.00000
      2      -3.1422      1.00000
      3      -1.7901      1.00000
      4      -0.0834      1.00000
      5       1.1994      1.00000
      6       1.2166      1.00000
      7       1.8183      1.00000
      8       2.2258      1.00000
      9       2.9616      1.03176
     10       3.4826     -0.03536
     11       4.2279     -0.00000
     12       5.3007     -0.00000
     13       5.3334     -0.00000
     14       5.9905     -0.00000
     15       7.8902     -0.00000
     16       8.0281     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1856      1.00000
      2      -3.1422      1.00000
      3      -1.7901      1.00000
      4      -0.0834      1.00000
      5       1.1994      1.00000
      6       1.2166      1.00000
      7       1.8183      1.00000
      8       2.2258      1.00000
      9       2.9616      1.03177
     10       3.4826     -0.03536
     11       4.2279     -0.00000
     12       5.3007     -0.00000
     13       5.3334     -0.00000
     14       5.9905     -0.00000
     15       7.8765     -0.00000
     16       7.9193     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1856      1.00000
      2      -3.1422      1.00000
      3      -1.7901      1.00000
      4      -0.0834      1.00000
      5       1.1994      1.00000
      6       1.2166      1.00000
      7       1.8183      1.00000
      8       2.2258      1.00000
      9       2.9616      1.03177
     10       3.4826     -0.03536
     11       4.2279     -0.00000
     12       5.3007     -0.00000
     13       5.3334     -0.00000
     14       5.9905     -0.00000
     15       7.8931     -0.00000
     16       7.9578     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.7055      1.00000
      2      -1.6807      1.00000
      3      -0.7062      1.00000
      4      -0.6411      1.00000
      5       0.4178      1.00000
      6       0.7690      1.00000
      7       1.0109      1.00000
      8       1.8172      1.00000
      9       2.3235      1.00000
     10       2.5876      1.00002
     11       3.9151     -0.00001
     12       5.1883     -0.00000
     13       5.4516     -0.00000
     14       5.5863     -0.00000
     15       7.3106     -0.00000
     16       7.6839     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7055      1.00000
      2      -1.6807      1.00000
      3      -0.7062      1.00000
      4      -0.6411      1.00000
      5       0.4178      1.00000
      6       0.7690      1.00000
      7       1.0109      1.00000
      8       1.8172      1.00000
      9       2.3235      1.00000
     10       2.5876      1.00002
     11       3.9151     -0.00001
     12       5.1883     -0.00000
     13       5.4516     -0.00000
     14       5.5863     -0.00000
     15       7.3051     -0.00000
     16       7.6374     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7055      1.00000
      2      -1.6807      1.00000
      3      -0.7062      1.00000
      4      -0.6411      1.00000
      5       0.4178      1.00000
      6       0.7690      1.00000
      7       1.0109      1.00000
      8       1.8172      1.00000
      9       2.3235      1.00000
     10       2.5876      1.00002
     11       3.9151     -0.00001
     12       5.1883     -0.00000
     13       5.4516     -0.00000
     14       5.5863     -0.00000
     15       7.3067     -0.00000
     16       7.6460     -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  23.489   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  15.756  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.765  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.756
 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  23.489  -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  15.756   0.000   0.000
 -0.006  -0.010   0.000   5.469   0.000   0.000  15.765   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.756
 total augmentation occupancy for first ion, spin component:           1
116.413 -62.171   0.000  -0.181   0.000  -0.000  -0.006  -0.000
-62.171  33.203  -0.000   0.088  -0.000   0.000   0.004   0.000
  0.000  -0.000   2.105   0.000   0.000  -0.326   0.000  -0.000
 -0.181   0.088   0.000   1.605   0.000  -0.000  -0.247  -0.000
  0.000  -0.000   0.000   0.000   2.105  -0.000  -0.000  -0.326
 -0.000   0.000  -0.326  -0.000  -0.000   0.051   0.000   0.000
 -0.006   0.004   0.000  -0.247  -0.000   0.000   0.038   0.000
 -0.000   0.000  -0.000  -0.000  -0.326   0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0009: real time      0.0009
    FORHF :  cpu time    198.6219: real time    199.3290
    FORNL :  cpu time      0.0794: real time      0.0796
    FORCOR:  cpu time      1.1786: real time      1.1813
    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
 -----------------------------------------------------------------------------------------------
   -.216E-04 -.313E-05 0.183E+03   0.420E-13 0.240E-13 -.182E+03   0.245E-04 0.400E-05 -.979E+00
   0.159E-04 -.943E-05 0.935E+02   0.956E-14 0.104E-13 -.935E+02   -.224E-04 0.197E-04 -.834E-01
   0.117E-05 0.146E-04 -.284E+00   -.155E-12 -.933E-13 0.285E+00   -.721E-06 -.154E-04 -.290E-02
   0.132E-04 0.879E-05 -.941E+02   0.143E-12 0.853E-13 0.940E+02   -.413E-05 -.210E-04 0.202E+00
   0.163E-04 0.739E-05 -.182E+03   -.356E-13 -.230E-13 0.181E+03   -.209E-04 -.280E-05 0.855E+00
 -----------------------------------------------------------------------------------------------
   0.254E-04 0.187E-04 -.109E-02   0.439E-14 0.346E-14 0.284E-13   -.237E-04 -.155E-04 -.720E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000003      0.000000      0.026266
      0.00000      0.00000      2.37784        -0.000008      0.000010     -0.044269
      1.42873      0.82488      4.66622        -0.000001     -0.000002      0.000720
      2.85746      1.64976      6.95462         0.000011     -0.000012      0.086190
      0.00000      0.00000      9.35641        -0.000005      0.000004     -0.068907
 -----------------------------------------------------------------------------------
    total drift:                                0.000001      0.000003     -0.008479


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.88936096 eV

  energy  without entropy=      -13.89145593  energy(sigma->0) =      -13.89005928
 
 d Force =-0.1109589E-03[-0.398E-02, 0.376E-02]  d Energy = 0.1859271E-03-0.297E-03
 d Force =-0.2119413E+01[-0.215E+01,-0.209E+01]  d Ewald  =-0.2119402E+01-0.110E-04


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


    POTLOK:  cpu time      1.1883: real time      1.1911


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




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


    WAVPRE:  cpu time      0.0034: real time      0.0557
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0505: real time      0.0507
    POTLOK:  cpu time      1.1888: real time      1.1916
    EDDIAG:  cpu time    252.3706: real time    253.3124
    CHARGE:  cpu time      0.1105: real time      0.1109
 writing wavefunctions
     LOOP+:  cpu time   4257.6409: real time   4273.7967


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


    POTLOK:  cpu time      0.4182: real time      0.4195
    SETDIJ:  cpu time      0.7669: real time      0.7682
    TRIAL :  cpu time    251.4458: real time    252.3459
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1112: real time      0.1116
    --------------------------------------------
      LOOP:  cpu time    252.7483: real time    253.6532

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6286525E-02  (-0.4450772E-02)
 number of electron      15.0000000 magnetization      -0.0000066
 augmentation part       -0.0013206 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.44740394
  -Hartree energ DENC   =      -707.23917137
  -exchange      EXHF   =        33.32313361
  -V(xc)+E(xc)   XCENC  =       -83.53790523
  PAW double counting   =    101488.09658942  -101387.14337858
  entropy T*S    EENTRO =         0.00152088
  eigenvalues    EBANDS =       -35.41258504
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88306491 eV

  energy without entropy =      -13.88458579  energy(sigma->0) =      -13.88357187
  exchange ACFDT corr.  =        -0.00223684  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4199: real time      0.4213
    SETDIJ:  cpu time      0.7654: real time      0.7667
    TRIAL :  cpu time    252.1770: real time    253.1060
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1108: real time      0.1112
    --------------------------------------------
      LOOP:  cpu time    253.4756: real time    254.4078

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2718121E-02  (-0.3626927E-02)
 number of electron      15.0000000 magnetization      -0.0000057
 augmentation part       -0.0013140 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.44740394
  -Hartree energ DENC   =      -707.89326851
  -exchange      EXHF   =        33.32641503
  -V(xc)+E(xc)   XCENC  =       -83.53661075
  PAW double counting   =    101489.74628367  -101388.79318786
  entropy T*S    EENTRO =         0.00152688
  eigenvalues    EBANDS =       -34.76572367
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88578303 eV

  energy without entropy =      -13.88730991  energy(sigma->0) =      -13.88629199
  exchange ACFDT corr.  =        -0.00250646  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4209: real time      0.4223
    SETDIJ:  cpu time      0.7644: real time      0.7657
    TRIAL :  cpu time    252.1277: real time    253.0535
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1117: real time      0.1121
    --------------------------------------------
      LOOP:  cpu time    253.4271: real time    254.3560

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2343566E-02  (-0.1360140E-02)
 number of electron      15.0000000 magnetization      -0.0000048
 augmentation part       -0.0013050 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.44740394
  -Hartree energ DENC   =      -708.29722757
  -exchange      EXHF   =        33.32875056
  -V(xc)+E(xc)   XCENC  =       -83.53559553
  PAW double counting   =    101492.97326965  -101392.02021706
  entropy T*S    EENTRO =         0.00148987
  eigenvalues    EBANDS =       -34.36742172
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88812660 eV

  energy without entropy =      -13.88961647  energy(sigma->0) =      -13.88862322
  exchange ACFDT corr.  =        -0.00223054  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4204: real time      0.4218
    SETDIJ:  cpu time      0.7643: real time      0.7656
    TRIAL :  cpu time    253.0217: real time    253.9580
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1122: real time      0.1125
    --------------------------------------------
      LOOP:  cpu time    254.3211: real time    255.2605

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9745542E-03  (-0.7631253E-03)
 number of electron      15.0000000 magnetization      -0.0000042
 augmentation part       -0.0012900 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.44740394
  -Hartree energ DENC   =      -708.30413417
  -exchange      EXHF   =        33.32917393
  -V(xc)+E(xc)   XCENC  =       -83.53530984
  PAW double counting   =    101499.89611422  -101398.94307014
  entropy T*S    EENTRO =         0.00145513
  eigenvalues    EBANDS =       -34.36215322
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88910115 eV

  energy without entropy =      -13.89055628  energy(sigma->0) =      -13.88958620
  exchange ACFDT corr.  =        -0.00223138  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4220: real time      0.4233
    SETDIJ:  cpu time      0.7712: real time      0.7725
    TRIAL :  cpu time    252.4938: real time    253.4216
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1118: real time      0.1122
    --------------------------------------------
      LOOP:  cpu time    253.8015: real time    254.7323

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4496182E-03  (-0.5043735E-03)
 number of electron      15.0000000 magnetization      -0.0000036
 augmentation part       -0.0012700 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.44740394
  -Hartree energ DENC   =      -708.19616072
  -exchange      EXHF   =        33.32846451
  -V(xc)+E(xc)   XCENC  =       -83.53548224
  PAW double counting   =    101514.56326516  -101413.61012543
  entropy T*S    EENTRO =         0.00144113
  eigenvalues    EBANDS =       -34.46975536
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88955077 eV

  energy without entropy =      -13.89099190  energy(sigma->0) =      -13.89003115
  exchange ACFDT corr.  =        -0.00224881  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4212: real time      0.4226
    SETDIJ:  cpu time      0.7684: real time      0.7697
    TRIAL :  cpu time    252.5534: real time    253.4824
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1110: real time      0.1113
    --------------------------------------------
      LOOP:  cpu time    253.8565: real time    254.7884

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3273337E-03  (-0.2043268E-03)
 number of electron      15.0000000 magnetization      -0.0000032
 augmentation part       -0.0012507 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.44740394
  -Hartree energ DENC   =      -708.15165807
  -exchange      EXHF   =        33.32749847
  -V(xc)+E(xc)   XCENC  =       -83.53577686
  PAW double counting   =    101536.76813511  -101435.81497462
  entropy T*S    EENTRO =         0.00143823
  eigenvalues    EBANDS =       -34.51333146
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88987810 eV

  energy without entropy =      -13.89131633  energy(sigma->0) =      -13.89035751
  exchange ACFDT corr.  =        -0.00226380  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4204: real time      0.4217
    SETDIJ:  cpu time      0.7697: real time      0.7710
    TRIAL :  cpu time    250.9516: real time    251.8720
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1119: real time      0.1122
    --------------------------------------------
      LOOP:  cpu time    252.2561: real time    253.1795

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1479534E-03  (-0.1106193E-03)
 number of electron      15.0000000 magnetization      -0.0000028
 augmentation part       -0.0012359 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.44740394
  -Hartree energ DENC   =      -708.14124363
  -exchange      EXHF   =        33.32673029
  -V(xc)+E(xc)   XCENC  =       -83.53602452
  PAW double counting   =    101560.23131694  -101459.27807271
  entropy T*S    EENTRO =         0.00143029
  eigenvalues    EBANDS =       -34.52295885
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89002606 eV

  energy without entropy =      -13.89145635  energy(sigma->0) =      -13.89050282
  exchange ACFDT corr.  =        -0.00227452  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4206: real time      0.4219
    SETDIJ:  cpu time      0.7703: real time      0.7716
    TRIAL :  cpu time    252.9505: real time    253.8791
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1113: real time      0.1116
    --------------------------------------------
      LOOP:  cpu time    254.2552: real time    255.1869

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6953800E-04  (-0.7957315E-04)
 number of electron      15.0000000 magnetization      -0.0000025
 augmentation part       -0.0012247 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.44740394
  -Hartree energ DENC   =      -708.10364311
  -exchange      EXHF   =        33.32627241
  -V(xc)+E(xc)   XCENC  =       -83.53618281
  PAW double counting   =    101580.91358038  -101479.96027903
  entropy T*S    EENTRO =         0.00141824
  eigenvalues    EBANDS =       -34.56006191
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89009560 eV

  energy without entropy =      -13.89151384  energy(sigma->0) =      -13.89056834
  exchange ACFDT corr.  =        -0.00228303  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4209: real time      0.4222
    SETDIJ:  cpu time      0.7694: real time      0.7707
    TRIAL :  cpu time    252.6157: real time    253.5312
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1114: real time      0.1117
    --------------------------------------------
      LOOP:  cpu time    253.9199: real time    254.8384

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5525550E-04  (-0.4050245E-04)
 number of electron      15.0000000 magnetization      -0.0000022
 augmentation part       -0.0012154 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.44740394
  -Hartree energ DENC   =      -708.06193128
  -exchange      EXHF   =        33.32611955
  -V(xc)+E(xc)   XCENC  =       -83.53624342
  PAW double counting   =    101598.74558661  -101497.79225163
  entropy T*S    EENTRO =         0.00141151
  eigenvalues    EBANDS =       -34.60163711
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89015085 eV

  energy without entropy =      -13.89156236  energy(sigma->0) =      -13.89062135
  exchange ACFDT corr.  =        -0.00228972  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4210: real time      0.4223
    SETDIJ:  cpu time      0.7672: real time      0.7687
    TRIAL :  cpu time    252.0194: real time    252.9463
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1107: real time      0.1111
    --------------------------------------------
      LOOP:  cpu time    253.3208: real time    254.2510

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3283905E-04  (-0.2527813E-04)
 number of electron      15.0000000 magnetization      -0.0000020
 augmentation part       -0.0012065 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.44740394
  -Hartree energ DENC   =      -708.06094650
  -exchange      EXHF   =        33.32622889
  -V(xc)+E(xc)   XCENC  =       -83.53621352
  PAW double counting   =    101614.71594671  -101513.76265075
  entropy T*S    EENTRO =         0.00140946
  eigenvalues    EBANDS =       -34.60274822
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89018369 eV

  energy without entropy =      -13.89159315  energy(sigma->0) =      -13.89065351
  exchange ACFDT corr.  =        -0.00229358  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4219: real time      0.4232
    SETDIJ:  cpu time      0.7693: real time      0.7706
    TRIAL :  cpu time    252.1119: real time    253.0445
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1102: real time      0.1106
    --------------------------------------------
      LOOP:  cpu time    253.4157: real time    254.3514

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1808893E-04  (-0.1517019E-04)
 number of electron      15.0000000 magnetization      -0.0000019
 augmentation part       -0.0011976 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.44740394
  -Hartree energ DENC   =      -708.08942105
  -exchange      EXHF   =        33.32642574
  -V(xc)+E(xc)   XCENC  =       -83.53614824
  PAW double counting   =    101629.51940723  -101528.56613713
  entropy T*S    EENTRO =         0.00140654
  eigenvalues    EBANDS =       -34.57452597
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89020178 eV

  energy without entropy =      -13.89160832  energy(sigma->0) =      -13.89067063
  exchange ACFDT corr.  =        -0.00229582  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4214: real time      0.4228
    SETDIJ:  cpu time      0.7698: real time      0.7712
    TRIAL :  cpu time    251.5102: real time    252.4746
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1110: real time      0.1115
    --------------------------------------------
      LOOP:  cpu time    252.8151: real time    253.7826

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1081418E-04  (-0.7321530E-05)
 number of electron      15.0000000 magnetization      -0.0000018
 augmentation part       -0.0011889 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.44740394
  -Hartree energ DENC   =      -708.10955188
  -exchange      EXHF   =        33.32653563
  -V(xc)+E(xc)   XCENC  =       -83.53610792
  PAW double counting   =    101643.22026468  -101542.26700235
  entropy T*S    EENTRO =         0.00140147
  eigenvalues    EBANDS =       -34.55454547
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89021259 eV

  energy without entropy =      -13.89161406  energy(sigma->0) =      -13.89067975
  exchange ACFDT corr.  =        -0.00229830  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      5(  13)  ---------------------------------------


    POTLOK:  cpu time      0.4204: real time      0.4220
    SETDIJ:  cpu time      0.7670: real time      0.7687
    TRIAL :  cpu time    252.1876: real time    253.1157
    CORREC:  cpu time      0.0021: real time      0.0021
    EDDIAG:  cpu time    252.2884: real time    253.2170
    CHARGE:  cpu time      0.1115: real time      0.1119
    --------------------------------------------
      LOOP:  cpu time    505.7775: real time    507.6379

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5974366E-05  (-0.4487517E-05)
 number of electron      15.0000000 magnetization      -0.0000017
 augmentation part       -0.0011809 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.44740394
  -Hartree energ DENC   =      -708.10819110
  -exchange      EXHF   =        33.32643719
  -V(xc)+E(xc)   XCENC  =       -83.53610962
  PAW double counting   =    101655.83222995  -101554.87894707
  entropy T*S    EENTRO =         0.00139608
  eigenvalues    EBANDS =       -34.55590931
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89021857 eV

  energy without entropy =      -13.89161465  energy(sigma->0) =      -13.89068393
  exchange ACFDT corr.  =        -0.00230133  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9545


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8081       2 -69.6958       3 -69.7498       4 -69.6975       5 -69.8160
 
 
 
 E-fermi :   3.2567     XC(G=0):  -5.1135     alpha+bet : -8.9779

 Fermi energy:         3.2567445987

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8823      1.00000
      2      -9.8987      1.00000
      3      -8.5477      1.00000
      4      -6.7186      1.00000
      5      -4.2457      1.00000
      6      -1.5048      1.00000
      7       1.7707      1.00000
      8       4.6568     -0.00000
      9       5.3512     -0.00000
     10       7.9063     -0.00000
     11       7.9988     -0.00000
     12      11.8831      0.00000
     13      12.2029      0.00000
     14      16.0612      0.00000
     15      16.1930      0.00000
     16      16.3525      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6346      1.00000
      2      -9.6503      1.00000
      3      -8.2981      1.00000
      4      -6.4673      1.00000
      5      -3.9891      1.00000
      6      -1.2541      1.00000
      7       2.0249      1.00000
      8       4.8750     -0.00000
      9       5.5589     -0.00000
     10       8.1058     -0.00000
     11       8.1946     -0.00000
     12      12.0223      0.00000
     13      12.3000      0.00000
     14      12.8328      0.00000
     15      13.6366      0.00000
     16      14.1820      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6346      1.00000
      2      -9.6503      1.00000
      3      -8.2981      1.00000
      4      -6.4673      1.00000
      5      -3.9891      1.00000
      6      -1.2541      1.00000
      7       2.0249      1.00000
      8       4.8750     -0.00000
      9       5.5589     -0.00000
     10       8.1058     -0.00000
     11       8.1946     -0.00000
     12      12.0223      0.00000
     13      12.2999      0.00000
     14      12.8328      0.00000
     15      13.6371      0.00000
     16      14.2353      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6346      1.00000
      2      -9.6503      1.00000
      3      -8.2981      1.00000
      4      -6.4673      1.00000
      5      -3.9891      1.00000
      6      -1.2541      1.00000
      7       2.0249      1.00000
      8       4.8750     -0.00000
      9       5.5589     -0.00000
     10       8.1058     -0.00000
     11       8.1946     -0.00000
     12      12.0223      0.00000
     13      12.2999      0.00000
     14      12.8328      0.00000
     15      13.6371      0.00000
     16      14.4720      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8915      1.00000
      2      -8.9050      1.00000
      3      -7.5490      1.00000
      4      -5.7138      1.00000
      5      -3.2220      1.00000
      6      -0.5054      1.00000
      7       2.7601      1.00126
      8       5.5011     -0.00000
      9       6.1727     -0.00000
     10       8.3859     -0.00000
     11       8.7414      0.00000
     12       9.2832      0.00000
     13       9.7613      0.00000
     14      10.8333      0.00000
     15      12.2879      0.00000
     16      12.6327      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8915      1.00000
      2      -8.9050      1.00000
      3      -7.5490      1.00000
      4      -5.7138      1.00000
      5      -3.2220      1.00000
      6      -0.5054      1.00000
      7       2.7601      1.00126
      8       5.5011     -0.00000
      9       6.1727     -0.00000
     10       8.3859     -0.00000
     11       8.7414      0.00000
     12       9.2832      0.00000
     13       9.7613      0.00000
     14      10.8333      0.00000
     15      12.5320      0.00000
     16      12.6514      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8915      1.00000
      2      -8.9050      1.00000
      3      -7.5490      1.00000
      4      -5.7138      1.00000
      5      -3.2220      1.00000
      6      -0.5054      1.00000
      7       2.7601      1.00126
      8       5.5011     -0.00000
      9       6.1727     -0.00000
     10       8.3859     -0.00000
     11       8.7414      0.00000
     12       9.2832      0.00000
     13       9.7613      0.00000
     14      10.8333      0.00000
     15      12.2795      0.00000
     16      12.6257      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6521      1.00000
      2      -7.6614      1.00000
      3      -6.2992      1.00000
      4      -4.4594      1.00000
      5      -1.9562      1.00000
      6       0.7168      1.00000
      7       3.7620     -0.00103
      8       5.0272     -0.00000
      9       6.0086     -0.00000
     10       6.7038     -0.00000
     11       7.1846     -0.00000
     12       7.3416     -0.00000
     13       8.7961      0.00000
     14       9.7178      0.00000
     15       9.9613      0.00000
     16      11.3056      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6521      1.00000
      2      -7.6614      1.00000
      3      -6.2992      1.00000
      4      -4.4594      1.00000
      5      -1.9562      1.00000
      6       0.7168      1.00000
      7       3.7620     -0.00103
      8       5.0272     -0.00000
      9       6.0086     -0.00000
     10       6.7038     -0.00000
     11       7.1846     -0.00000
     12       7.3416     -0.00000
     13       8.7961      0.00000
     14       9.7175      0.00000
     15       9.9610      0.00000
     16      10.8750      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6521      1.00000
      2      -7.6614      1.00000
      3      -6.2992      1.00000
      4      -4.4594      1.00000
      5      -1.9562      1.00000
      6       0.7168      1.00000
      7       3.7620     -0.00103
      8       5.0272     -0.00000
      9       6.0086     -0.00000
     10       6.7038     -0.00000
     11       7.1846     -0.00000
     12       7.3416     -0.00000
     13       8.7961      0.00000
     14       9.7175      0.00000
     15       9.9610      0.00000
     16      10.8755      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9135      1.00000
      2      -5.9163      1.00000
      3      -4.5475      1.00000
      4      -2.7137      1.00000
      5      -0.2740      1.00000
      6       1.2012      1.00000
      7       2.1231      1.00000
      8       2.8840      1.01200
      9       3.7996     -0.00043
     10       5.4618     -0.00000
     11       5.7209     -0.00000
     12       7.7268     -0.00000
     13       8.1897     -0.00000
     14       8.6772     -0.00000
     15       9.9719      0.00000
     16      11.0361      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9135      1.00000
      2      -5.9163      1.00000
      3      -4.5475      1.00000
      4      -2.7137      1.00000
      5      -0.2740      1.00000
      6       1.2012      1.00000
      7       2.1231      1.00000
      8       2.8840      1.01200
      9       3.7996     -0.00043
     10       5.4618     -0.00000
     11       5.7209     -0.00000
     12       7.7268     -0.00000
     13       8.1897     -0.00000
     14       8.6772     -0.00000
     15       9.9796      0.00000
     16      10.9795      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9135      1.00000
      2      -5.9163      1.00000
      3      -4.5475      1.00000
      4      -2.7137      1.00000
      5      -0.2740      1.00000
      6       1.2012      1.00000
      7       2.1231      1.00000
      8       2.8840      1.01200
      9       3.7996     -0.00043
     10       5.4618     -0.00000
     11       5.7209     -0.00000
     12       7.7268     -0.00000
     13       8.1897     -0.00000
     14       8.6772     -0.00000
     15       9.9673      0.00000
     16      10.9177      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6721      1.00000
      2      -3.6701      1.00000
      3      -2.3150      1.00000
      4      -1.9400      1.00000
      5      -1.0372      1.00000
      6      -0.5249      1.00000
      7       0.5992      1.00000
      8       2.1825      1.00000
      9       2.5848      1.00001
     10       4.6673     -0.00000
     11       4.8740     -0.00000
     12       7.1623     -0.00000
     13       7.6500     -0.00000
     14       9.7847      0.00000
     15       9.9941      0.00000
     16      10.4977      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6721      1.00000
      2      -3.6701      1.00000
      3      -2.3150      1.00000
      4      -1.9400      1.00000
      5      -1.0372      1.00000
      6      -0.5249      1.00000
      7       0.5992      1.00000
      8       2.1825      1.00000
      9       2.5848      1.00001
     10       4.6673     -0.00000
     11       4.8740     -0.00000
     12       7.1623     -0.00000
     13       7.6500     -0.00000
     14       9.7827      0.00000
     15       9.9929      0.00000
     16      10.5022      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6721      1.00000
      2      -3.6701      1.00000
      3      -2.3150      1.00000
      4      -1.9400      1.00000
      5      -1.0372      1.00000
      6      -0.5249      1.00000
      7       0.5992      1.00000
      8       2.1825      1.00000
      9       2.5848      1.00001
     10       4.6673     -0.00000
     11       4.8740     -0.00000
     12       7.1623     -0.00000
     13       7.6500     -0.00000
     14       9.7834      0.00000
     15       9.9873      0.00000
     16      10.5019      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1393      1.00000
      2      -9.1535      1.00000
      3      -7.7987      1.00000
      4      -5.9649      1.00000
      5      -3.4773      1.00000
      6      -0.7542      1.00000
      7       2.5205      1.00000
      8       5.3009     -0.00000
      9       5.9709     -0.00000
     10       8.4853     -0.00000
     11       8.5490     -0.00000
     12      10.9796      0.00000
     13      11.0240      0.00000
     14      11.5649      0.00000
     15      11.7406      0.00000
     16      12.6254      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1393      1.00000
      2      -9.1535      1.00000
      3      -7.7987      1.00000
      4      -5.9649      1.00000
      5      -3.4773      1.00000
      6      -0.7542      1.00000
      7       2.5205      1.00000
      8       5.3009     -0.00000
      9       5.9709     -0.00000
     10       8.4853     -0.00000
     11       8.5490     -0.00000
     12      10.9792      0.00000
     13      11.0248      0.00000
     14      11.5673      0.00000
     15      11.7583      0.00000
     16      12.5999      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1393      1.00000
      2      -9.1535      1.00000
      3      -7.7987      1.00000
      4      -5.9649      1.00000
      5      -3.4773      1.00000
      6      -0.7542      1.00000
      7       2.5205      1.00000
      8       5.3009     -0.00000
      9       5.9709     -0.00000
     10       8.4853     -0.00000
     11       8.5490     -0.00000
     12      10.9792      0.00000
     13      11.0247      0.00000
     14      11.5683      0.00000
     15      11.7524      0.00000
     16      12.6069      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1480      1.00000
      2      -8.1591      1.00000
      3      -6.7993      1.00000
      4      -4.9610      1.00000
      5      -2.4602      1.00000
      6       0.2352      1.00000
      7       3.4458     -0.01870
      8       5.9956     -0.00000
      9       6.7181     -0.00000
     10       7.2879     -0.00000
     11       7.9578     -0.00000
     12       8.9630      0.00000
     13       9.1854      0.00000
     14       9.5880      0.00000
     15       9.8150      0.00000
     16      10.2847      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1480      1.00000
      2      -8.1591      1.00000
      3      -6.7993      1.00000
      4      -4.9610      1.00000
      5      -2.4602      1.00000
      6       0.2352      1.00000
      7       3.4458     -0.01870
      8       5.9956     -0.00000
      9       6.7181     -0.00000
     10       7.2879     -0.00000
     11       7.9578     -0.00000
     12       8.9630      0.00000
     13       9.1854      0.00000
     14       9.5885      0.00000
     15       9.8147      0.00000
     16      10.2873      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1480      1.00000
      2      -8.1591      1.00000
      3      -6.7993      1.00000
      4      -4.9610      1.00000
      5      -2.4602      1.00000
      6       0.2352      1.00000
      7       3.4458     -0.01870
      8       5.9956     -0.00000
      9       6.7181     -0.00000
     10       7.2879     -0.00000
     11       7.9578     -0.00000
     12       8.9630      0.00000
     13       9.1854      0.00000
     14       9.5880      0.00000
     15       9.8153      0.00000
     16      10.2906      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1480      1.00000
      2      -8.1591      1.00000
      3      -6.7993      1.00000
      4      -4.9610      1.00000
      5      -2.4602      1.00000
      6       0.2352      1.00000
      7       3.4458     -0.01870
      8       5.9956     -0.00000
      9       6.7181     -0.00000
     10       7.2879     -0.00000
     11       7.9578     -0.00000
     12       8.9630      0.00000
     13       9.1854      0.00000
     14       9.5881      0.00000
     15       9.8149      0.00000
     16      10.2842      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1480      1.00000
      2      -8.1591      1.00000
      3      -6.7993      1.00000
      4      -4.9610      1.00000
      5      -2.4602      1.00000
      6       0.2352      1.00000
      7       3.4458     -0.01870
      8       5.9956     -0.00000
      9       6.7181     -0.00000
     10       7.2879     -0.00000
     11       7.9578     -0.00000
     12       8.9631      0.00000
     13       9.1855      0.00000
     14       9.5883      0.00000
     15       9.8148      0.00000
     16      10.2950      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1480      1.00000
      2      -8.1591      1.00000
      3      -6.7993      1.00000
      4      -4.9610      1.00000
      5      -2.4602      1.00000
      6       0.2352      1.00000
      7       3.4458     -0.01870
      8       5.9956     -0.00000
      9       6.7181     -0.00000
     10       7.2879     -0.00000
     11       7.9578     -0.00000
     12       8.9630      0.00000
     13       9.1854      0.00000
     14       9.5880      0.00000
     15       9.8149      0.00000
     16      10.2848      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6590      1.00000
      2      -6.6649      1.00000
      3      -5.2983      1.00000
      4      -3.4593      1.00000
      5      -0.9649      1.00000
      6       1.6244      1.00000
      7       3.1872      0.77804
      8       4.2596     -0.00000
      9       5.1507     -0.00000
     10       5.6304     -0.00000
     11       7.1521     -0.00000
     12       7.4977     -0.00000
     13       8.0342     -0.00000
     14       8.4969     -0.00000
     15       9.0578      0.00000
     16       9.6588      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6590      1.00000
      2      -6.6649      1.00000
      3      -5.2983      1.00000
      4      -3.4593      1.00000
      5      -0.9649      1.00000
      6       1.6244      1.00000
      7       3.1872      0.77801
      8       4.2596     -0.00000
      9       5.1507     -0.00000
     10       5.6304     -0.00000
     11       7.1521     -0.00000
     12       7.4977     -0.00000
     13       8.0342     -0.00000
     14       8.4967     -0.00000
     15       9.0578      0.00000
     16       9.6571      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6590      1.00000
      2      -6.6649      1.00000
      3      -5.2983      1.00000
      4      -3.4593      1.00000
      5      -0.9649      1.00000
      6       1.6244      1.00000
      7       3.1872      0.77802
      8       4.2596     -0.00000
      9       5.1507     -0.00000
     10       5.6304     -0.00000
     11       7.1521     -0.00000
     12       7.4977     -0.00000
     13       8.0342     -0.00000
     14       8.4967     -0.00000
     15       9.0581      0.00000
     16       9.6574      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6590      1.00000
      2      -6.6649      1.00000
      3      -5.2983      1.00000
      4      -3.4593      1.00000
      5      -0.9649      1.00000
      6       1.6244      1.00000
      7       3.1872      0.77804
      8       4.2596     -0.00000
      9       5.1507     -0.00000
     10       5.6304     -0.00000
     11       7.1521     -0.00000
     12       7.4977     -0.00000
     13       8.0342     -0.00000
     14       8.4968     -0.00000
     15       9.0578      0.00000
     16       9.6573      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6590      1.00000
      2      -6.6649      1.00000
      3      -5.2983      1.00000
      4      -3.4593      1.00000
      5      -0.9649      1.00000
      6       1.6244      1.00000
      7       3.1872      0.77802
      8       4.2596     -0.00000
      9       5.1507     -0.00000
     10       5.6304     -0.00000
     11       7.1521     -0.00000
     12       7.4977     -0.00000
     13       8.0342     -0.00000
     14       8.4967     -0.00000
     15       9.0577      0.00000
     16       9.6618      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6590      1.00000
      2      -6.6649      1.00000
      3      -5.2983      1.00000
      4      -3.4593      1.00000
      5      -0.9649      1.00000
      6       1.6244      1.00000
      7       3.1872      0.77801
      8       4.2596     -0.00000
      9       5.1507     -0.00000
     10       5.6304     -0.00000
     11       7.1521     -0.00000
     12       7.4977     -0.00000
     13       8.0342     -0.00000
     14       8.4966     -0.00000
     15       9.0578      0.00000
     16       9.7022      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6681      1.00000
      2      -4.6678      1.00000
      3      -3.2993      1.00000
      4      -1.4966      1.00000
      5      -0.2487      1.00000
      6       0.5025      1.00000
      7       1.3512      1.00000
      8       2.4382      1.00000
      9       3.7925     -0.00051
     10       4.0874     -0.00000
     11       6.2542     -0.00000
     12       6.7236     -0.00000
     13       7.7214     -0.00000
     14       8.4830     -0.00000
     15       8.9963      0.00000
     16       9.6763      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6681      1.00000
      2      -4.6678      1.00000
      3      -3.2993      1.00000
      4      -1.4966      1.00000
      5      -0.2487      1.00000
      6       0.5025      1.00000
      7       1.3512      1.00000
      8       2.4382      1.00000
      9       3.7925     -0.00051
     10       4.0874     -0.00000
     11       6.2542     -0.00000
     12       6.7236     -0.00000
     13       7.7214     -0.00000
     14       8.4686     -0.00000
     15       9.1711      0.00000
     16       9.7161      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6681      1.00000
      2      -4.6678      1.00000
      3      -3.2993      1.00000
      4      -1.4966      1.00000
      5      -0.2487      1.00000
      6       0.5025      1.00000
      7       1.3512      1.00000
      8       2.4382      1.00000
      9       3.7925     -0.00051
     10       4.0874     -0.00000
     11       6.2542     -0.00000
     12       6.7236     -0.00000
     13       7.7221     -0.00000
     14       8.4672     -0.00000
     15       8.9622      0.00000
     16       9.4266      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6681      1.00000
      2      -4.6678      1.00000
      3      -3.2993      1.00000
      4      -1.4966      1.00000
      5      -0.2487      1.00000
      6       0.5025      1.00000
      7       1.3512      1.00000
      8       2.4382      1.00000
      9       3.7925     -0.00051
     10       4.0874     -0.00000
     11       6.2542     -0.00000
     12       6.7236     -0.00000
     13       7.7217     -0.00000
     14       8.4764     -0.00000
     15       8.9620      0.00000
     16       9.6008      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6681      1.00000
      2      -4.6678      1.00000
      3      -3.2993      1.00000
      4      -1.4966      1.00000
      5      -0.2487      1.00000
      6       0.5025      1.00000
      7       1.3512      1.00000
      8       2.4382      1.00000
      9       3.7925     -0.00051
     10       4.0874     -0.00000
     11       6.2542     -0.00000
     12       6.7236     -0.00000
     13       7.7214     -0.00000
     14       8.4998     -0.00000
     15       9.0395      0.00000
     16       9.5746      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6681      1.00000
      2      -4.6678      1.00000
      3      -3.2993      1.00000
      4      -1.4966      1.00000
      5      -0.2487      1.00000
      6       0.5025      1.00000
      7       1.3512      1.00000
      8       2.4382      1.00000
      9       3.7925     -0.00051
     10       4.0874     -0.00000
     11       6.2542     -0.00000
     12       6.7236     -0.00000
     13       7.7214     -0.00000
     14       8.4672     -0.00000
     15       8.9621      0.00000
     16       9.3941      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1882      1.00000
      2      -3.1645      1.00000
      3      -2.1860      1.00000
      4      -2.1799      1.00000
      5      -1.0555      1.00000
      6      -0.6667      1.00000
      7       0.8174      1.00000
      8       1.5765      1.00000
      9       3.5910     -0.01987
     10       3.7448     -0.00151
     11       5.8284     -0.00000
     12       6.2206     -0.00000
     13       7.3823     -0.00000
     14       8.2035     -0.00000
     15       9.0398      0.00000
     16       9.3304      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1882      1.00000
      2      -3.1645      1.00000
      3      -2.1860      1.00000
      4      -2.1799      1.00000
      5      -1.0555      1.00000
      6      -0.6667      1.00000
      7       0.8174      1.00000
      8       1.5765      1.00000
      9       3.5910     -0.01987
     10       3.7448     -0.00151
     11       5.8284     -0.00000
     12       6.2206     -0.00000
     13       7.3823     -0.00000
     14       8.2035     -0.00000
     15       9.0379      0.00000
     16       9.3055      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1882      1.00000
      2      -3.1645      1.00000
      3      -2.1860      1.00000
      4      -2.1799      1.00000
      5      -1.0555      1.00000
      6      -0.6667      1.00000
      7       0.8174      1.00000
      8       1.5765      1.00000
      9       3.5910     -0.01987
     10       3.7448     -0.00151
     11       5.8284     -0.00000
     12       6.2206     -0.00000
     13       7.3823     -0.00000
     14       8.2035     -0.00000
     15       9.0381      0.00000
     16       9.3112      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9071      1.00000
      2      -6.9143      1.00000
      3      -5.5486      1.00000
      4      -3.7092      1.00000
      5      -1.2081      1.00000
      6       1.4342      1.00000
      7       4.3355     -0.00000
      8       5.4696     -0.00000
      9       5.8723     -0.00000
     10       6.5266     -0.00000
     11       6.8412     -0.00000
     12       7.3034     -0.00000
     13       7.7892     -0.00000
     14       7.8856     -0.00000
     15       8.0379     -0.00000
     16       9.4442      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9071      1.00000
      2      -6.9143      1.00000
      3      -5.5486      1.00000
      4      -3.7092      1.00000
      5      -1.2081      1.00000
      6       1.4342      1.00000
      7       4.3355     -0.00000
      8       5.4696     -0.00000
      9       5.8723     -0.00000
     10       6.5266     -0.00000
     11       6.8412     -0.00000
     12       7.3034     -0.00000
     13       7.7892     -0.00000
     14       7.8856     -0.00000
     15       8.0379     -0.00000
     16       9.5799      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9071      1.00000
      2      -6.9143      1.00000
      3      -5.5486      1.00000
      4      -3.7092      1.00000
      5      -1.2081      1.00000
      6       1.4342      1.00000
      7       4.3355     -0.00000
      8       5.4696     -0.00000
      9       5.8723     -0.00000
     10       6.5266     -0.00000
     11       6.8412     -0.00000
     12       7.3034     -0.00000
     13       7.7892     -0.00000
     14       7.8856     -0.00000
     15       8.0379     -0.00000
     16       9.4673      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1654      1.00000
      2      -5.1675      1.00000
      3      -3.7971      1.00000
      4      -1.9725      1.00000
      5       0.4404      1.00000
      6       1.9285      1.00000
      7       2.7995      1.00280
      8       3.5411     -0.03106
      9       4.4602     -0.00000
     10       4.6198     -0.00000
     11       5.5253     -0.00000
     12       6.0697     -0.00000
     13       6.6655     -0.00000
     14       7.1792     -0.00000
     15       8.5084     -0.00000
     16       8.8886      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1654      1.00000
      2      -5.1675      1.00000
      3      -3.7971      1.00000
      4      -1.9725      1.00000
      5       0.4404      1.00000
      6       1.9285      1.00000
      7       2.7995      1.00280
      8       3.5411     -0.03106
      9       4.4602     -0.00000
     10       4.6198     -0.00000
     11       5.5253     -0.00000
     12       6.0697     -0.00000
     13       6.6655     -0.00000
     14       7.1788     -0.00000
     15       8.4738     -0.00000
     16       8.8553      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1654      1.00000
      2      -5.1675      1.00000
      3      -3.7971      1.00000
      4      -1.9725      1.00000
      5       0.4404      1.00000
      6       1.9285      1.00000
      7       2.7995      1.00280
      8       3.5411     -0.03106
      9       4.4602     -0.00000
     10       4.6198     -0.00000
     11       5.5253     -0.00000
     12       6.0697     -0.00000
     13       6.6655     -0.00000
     14       7.1788     -0.00000
     15       8.4606     -0.00000
     16       8.8207      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1654      1.00000
      2      -5.1675      1.00000
      3      -3.7971      1.00000
      4      -1.9725      1.00000
      5       0.4404      1.00000
      6       1.9285      1.00000
      7       2.7995      1.00280
      8       3.5411     -0.03106
      9       4.4602     -0.00000
     10       4.6198     -0.00000
     11       5.5253     -0.00000
     12       6.0697     -0.00000
     13       6.6655     -0.00000
     14       7.1790     -0.00000
     15       8.4814     -0.00000
     16       8.8457      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1654      1.00000
      2      -5.1675      1.00000
      3      -3.7971      1.00000
      4      -1.9725      1.00000
      5       0.4404      1.00000
      6       1.9285      1.00000
      7       2.7995      1.00280
      8       3.5411     -0.03106
      9       4.4602     -0.00000
     10       4.6198     -0.00000
     11       5.5253     -0.00000
     12       6.0697     -0.00000
     13       6.6655     -0.00000
     14       7.1788     -0.00000
     15       8.4633     -0.00000
     16       8.9004      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1654      1.00000
      2      -5.1675      1.00000
      3      -3.7971      1.00000
      4      -1.9725      1.00000
      5       0.4404      1.00000
      6       1.9285      1.00000
      7       2.7995      1.00280
      8       3.5411     -0.03106
      9       4.4602     -0.00000
     10       4.6198     -0.00000
     11       5.5253     -0.00000
     12       6.0697     -0.00000
     13       6.6655     -0.00000
     14       7.1788     -0.00000
     15       8.6020     -0.00000
     16       9.1451      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9195      1.00000
      2      -2.9222      1.00000
      3      -1.5727      1.00000
      4      -1.1877      1.00000
      5      -0.3051      1.00000
      6       0.1932      1.00000
      7       1.3258      1.00000
      8       2.8093      1.00342
      9       3.1762      0.81417
     10       4.0940     -0.00000
     11       4.8513     -0.00000
     12       5.6148     -0.00000
     13       5.9082     -0.00000
     14       6.8019     -0.00000
     15       7.9260     -0.00000
     16       8.3029     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9195      1.00000
      2      -2.9221      1.00000
      3      -1.5727      1.00000
      4      -1.1877      1.00000
      5      -0.3051      1.00000
      6       0.1932      1.00000
      7       1.3258      1.00000
      8       2.8093      1.00342
      9       3.1762      0.81417
     10       4.0940     -0.00000
     11       4.8513     -0.00000
     12       5.6148     -0.00000
     13       5.9082     -0.00000
     14       6.8019     -0.00000
     15       7.9258     -0.00000
     16       8.3715     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9195      1.00000
      2      -2.9222      1.00000
      3      -1.5727      1.00000
      4      -1.1877      1.00000
      5      -0.3051      1.00000
      6       0.1932      1.00000
      7       1.3258      1.00000
      8       2.8093      1.00342
      9       3.1762      0.81412
     10       4.0940     -0.00000
     11       4.8513     -0.00000
     12       5.6148     -0.00000
     13       5.9082     -0.00000
     14       6.8019     -0.00000
     15       7.9221     -0.00000
     16       8.4102     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9195      1.00000
      2      -2.9222      1.00000
      3      -1.5727      1.00000
      4      -1.1877      1.00000
      5      -0.3051      1.00000
      6       0.1932      1.00000
      7       1.3258      1.00000
      8       2.8093      1.00342
      9       3.1762      0.81417
     10       4.0940     -0.00000
     11       4.8513     -0.00000
     12       5.6148     -0.00000
     13       5.9082     -0.00000
     14       6.8019     -0.00000
     15       7.9248     -0.00000
     16       8.3382     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9195      1.00000
      2      -2.9221      1.00000
      3      -1.5727      1.00000
      4      -1.1877      1.00000
      5      -0.3051      1.00000
      6       0.1932      1.00000
      7       1.3258      1.00000
      8       2.8093      1.00342
      9       3.1762      0.81415
     10       4.0940     -0.00000
     11       4.8513     -0.00000
     12       5.6148     -0.00000
     13       5.9082     -0.00000
     14       6.8019     -0.00000
     15       7.9396     -0.00000
     16       8.2766     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9195      1.00000
      2      -2.9221      1.00000
      3      -1.5727      1.00000
      4      -1.1877      1.00000
      5      -0.3051      1.00000
      6       0.1932      1.00000
      7       1.3258      1.00000
      8       2.8093      1.00342
      9       3.1762      0.81415
     10       4.0940     -0.00000
     11       4.8513     -0.00000
     12       5.6148     -0.00000
     13       5.9082     -0.00000
     14       6.8019     -0.00000
     15       7.9249     -0.00000
     16       8.4342     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1673      1.00000
      2      -3.1702      1.00000
      3      -1.8087      1.00000
      4      -0.0636      1.00000
      5       1.2216      1.00000
      6       1.2352      1.00000
      7       1.7926      1.00000
      8       2.2072      1.00000
      9       2.9440      1.02462
     10       3.4634     -0.02802
     11       4.2186     -0.00000
     12       5.3043     -0.00000
     13       5.3510     -0.00000
     14       6.0120     -0.00000
     15       7.8775     -0.00000
     16       8.1020     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1673      1.00000
      2      -3.1702      1.00000
      3      -1.8087      1.00000
      4      -0.0636      1.00000
      5       1.2216      1.00000
      6       1.2352      1.00000
      7       1.7926      1.00000
      8       2.2072      1.00000
      9       2.9440      1.02463
     10       3.4634     -0.02803
     11       4.2186     -0.00000
     12       5.3043     -0.00000
     13       5.3510     -0.00000
     14       6.0120     -0.00000
     15       7.8890     -0.00000
     16       7.9176     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1673      1.00000
      2      -3.1702      1.00000
      3      -1.8087      1.00000
      4      -0.0636      1.00000
      5       1.2216      1.00000
      6       1.2352      1.00000
      7       1.7926      1.00000
      8       2.2072      1.00000
      9       2.9440      1.02462
     10       3.4634     -0.02803
     11       4.2186     -0.00000
     12       5.3043     -0.00000
     13       5.3510     -0.00000
     14       6.0120     -0.00000
     15       7.8940     -0.00000
     16       7.9343     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6878      1.00000
      2      -1.6609      1.00000
      3      -0.7255      1.00000
      4      -0.6772      1.00000
      5       0.3956      1.00000
      6       0.7574      1.00000
      7       1.0269      1.00000
      8       1.8048      1.00000
      9       2.3278      1.00000
     10       2.5925      1.00001
     11       3.9166     -0.00002
     12       5.1975     -0.00000
     13       5.4427     -0.00000
     14       5.6017     -0.00000
     15       7.3047     -0.00000
     16       7.6357     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6878      1.00000
      2      -1.6609      1.00000
      3      -0.7255      1.00000
      4      -0.6772      1.00000
      5       0.3956      1.00000
      6       0.7574      1.00000
      7       1.0269      1.00000
      8       1.8048      1.00000
      9       2.3278      1.00000
     10       2.5925      1.00001
     11       3.9166     -0.00002
     12       5.1975     -0.00000
     13       5.4427     -0.00000
     14       5.6017     -0.00000
     15       7.3099     -0.00000
     16       7.6964     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6878      1.00000
      2      -1.6609      1.00000
      3      -0.7255      1.00000
      4      -0.6772      1.00000
      5       0.3956      1.00000
      6       0.7574      1.00000
      7       1.0269      1.00000
      8       1.8048      1.00000
      9       2.3278      1.00000
     10       2.5925      1.00001
     11       3.9166     -0.00002
     12       5.1975     -0.00000
     13       5.4427     -0.00000
     14       5.6017     -0.00000
     15       7.3048     -0.00000
     16       7.6706     -0.00000
 Fermi energy:         3.2567445987

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8823      1.00000
      2      -9.8987      1.00000
      3      -8.5477      1.00000
      4      -6.7186      1.00000
      5      -4.2457      1.00000
      6      -1.5048      1.00000
      7       1.7707      1.00000
      8       4.6568     -0.00000
      9       5.3512     -0.00000
     10       7.9063     -0.00000
     11       7.9988     -0.00000
     12      11.8831      0.00000
     13      12.2029      0.00000
     14      16.0693      0.00000
     15      16.1704      0.00000
     16      16.4279      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6346      1.00000
      2      -9.6503      1.00000
      3      -8.2981      1.00000
      4      -6.4673      1.00000
      5      -3.9891      1.00000
      6      -1.2541      1.00000
      7       2.0249      1.00000
      8       4.8750     -0.00000
      9       5.5589     -0.00000
     10       8.1058     -0.00000
     11       8.1946     -0.00000
     12      12.0223      0.00000
     13      12.3000      0.00000
     14      12.8328      0.00000
     15      13.6370      0.00000
     16      14.3535      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6346      1.00000
      2      -9.6503      1.00000
      3      -8.2981      1.00000
      4      -6.4673      1.00000
      5      -3.9891      1.00000
      6      -1.2541      1.00000
      7       2.0249      1.00000
      8       4.8750     -0.00000
      9       5.5589     -0.00000
     10       8.1058     -0.00000
     11       8.1946     -0.00000
     12      12.0223      0.00000
     13      12.3000      0.00000
     14      12.8328      0.00000
     15      13.6366      0.00000
     16      14.2234      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6346      1.00000
      2      -9.6503      1.00000
      3      -8.2981      1.00000
      4      -6.4673      1.00000
      5      -3.9891      1.00000
      6      -1.2541      1.00000
      7       2.0249      1.00000
      8       4.8750     -0.00000
      9       5.5589     -0.00000
     10       8.1058     -0.00000
     11       8.1946     -0.00000
     12      12.0223      0.00000
     13      12.3000      0.00000
     14      12.8328      0.00000
     15      13.6368      0.00000
     16      14.2573      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8915      1.00000
      2      -8.9050      1.00000
      3      -7.5490      1.00000
      4      -5.7137      1.00000
      5      -3.2220      1.00000
      6      -0.5054      1.00000
      7       2.7601      1.00126
      8       5.5011     -0.00000
      9       6.1727     -0.00000
     10       8.3859     -0.00000
     11       8.7414      0.00000
     12       9.2832      0.00000
     13       9.7613      0.00000
     14      10.8333      0.00000
     15      12.2844      0.00000
     16      12.6694      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8915      1.00000
      2      -8.9050      1.00000
      3      -7.5490      1.00000
      4      -5.7137      1.00000
      5      -3.2220      1.00000
      6      -0.5054      1.00000
      7       2.7601      1.00126
      8       5.5011     -0.00000
      9       6.1727     -0.00000
     10       8.3859     -0.00000
     11       8.7414      0.00000
     12       9.2832      0.00000
     13       9.7614      0.00000
     14      10.8333      0.00000
     15      12.2790      0.00000
     16      12.6252      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8915      1.00000
      2      -8.9050      1.00000
      3      -7.5490      1.00000
      4      -5.7137      1.00000
      5      -3.2220      1.00000
      6      -0.5054      1.00000
      7       2.7601      1.00126
      8       5.5011     -0.00000
      9       6.1727     -0.00000
     10       8.3859     -0.00000
     11       8.7414      0.00000
     12       9.2832      0.00000
     13       9.7613      0.00000
     14      10.8333      0.00000
     15      12.2773      0.00000
     16      12.6240      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6521      1.00000
      2      -7.6614      1.00000
      3      -6.2992      1.00000
      4      -4.4594      1.00000
      5      -1.9562      1.00000
      6       0.7168      1.00000
      7       3.7620     -0.00103
      8       5.0272     -0.00000
      9       6.0086     -0.00000
     10       6.7038     -0.00000
     11       7.1846     -0.00000
     12       7.3416     -0.00000
     13       8.7961      0.00000
     14       9.7175      0.00000
     15       9.9610      0.00000
     16      10.8766      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6521      1.00000
      2      -7.6614      1.00000
      3      -6.2992      1.00000
      4      -4.4594      1.00000
      5      -1.9562      1.00000
      6       0.7168      1.00000
      7       3.7620     -0.00103
      8       5.0272     -0.00000
      9       6.0086     -0.00000
     10       6.7038     -0.00000
     11       7.1846     -0.00000
     12       7.3416     -0.00000
     13       8.7961      0.00000
     14       9.7175      0.00000
     15       9.9610      0.00000
     16      10.8749      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6521      1.00000
      2      -7.6614      1.00000
      3      -6.2992      1.00000
      4      -4.4594      1.00000
      5      -1.9562      1.00000
      6       0.7168      1.00000
      7       3.7620     -0.00103
      8       5.0272     -0.00000
      9       6.0086     -0.00000
     10       6.7038     -0.00000
     11       7.1846     -0.00000
     12       7.3416     -0.00000
     13       8.7961      0.00000
     14       9.7175      0.00000
     15       9.9610      0.00000
     16      10.8753      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9135      1.00000
      2      -5.9163      1.00000
      3      -4.5476      1.00000
      4      -2.7137      1.00000
      5      -0.2740      1.00000
      6       1.2012      1.00000
      7       2.1231      1.00000
      8       2.8840      1.01200
      9       3.7996     -0.00043
     10       5.4618     -0.00000
     11       5.7209     -0.00000
     12       7.7268     -0.00000
     13       8.1897     -0.00000
     14       8.6772     -0.00000
     15       9.9673      0.00000
     16      10.9210      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9135      1.00000
      2      -5.9163      1.00000
      3      -4.5476      1.00000
      4      -2.7137      1.00000
      5      -0.2740      1.00000
      6       1.2012      1.00000
      7       2.1231      1.00000
      8       2.8840      1.01200
      9       3.7996     -0.00043
     10       5.4618     -0.00000
     11       5.7209     -0.00000
     12       7.7268     -0.00000
     13       8.1897     -0.00000
     14       8.6772     -0.00000
     15       9.9678      0.00000
     16      10.9363      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9135      1.00000
      2      -5.9163      1.00000
      3      -4.5476      1.00000
      4      -2.7137      1.00000
      5      -0.2740      1.00000
      6       1.2012      1.00000
      7       2.1231      1.00000
      8       2.8840      1.01200
      9       3.7996     -0.00043
     10       5.4618     -0.00000
     11       5.7209     -0.00000
     12       7.7268     -0.00000
     13       8.1897     -0.00000
     14       8.6772     -0.00000
     15       9.9676      0.00000
     16      10.9446      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6721      1.00000
      2      -3.6701      1.00000
      3      -2.3150      1.00000
      4      -1.9400      1.00000
      5      -1.0372      1.00000
      6      -0.5249      1.00000
      7       0.5992      1.00000
      8       2.1825      1.00000
      9       2.5848      1.00001
     10       4.6673     -0.00000
     11       4.8740     -0.00000
     12       7.1623     -0.00000
     13       7.6500     -0.00000
     14       9.7829      0.00000
     15       9.9947      0.00000
     16      10.4988      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6721      1.00000
      2      -3.6701      1.00000
      3      -2.3150      1.00000
      4      -1.9400      1.00000
      5      -1.0372      1.00000
      6      -0.5249      1.00000
      7       0.5992      1.00000
      8       2.1825      1.00000
      9       2.5848      1.00001
     10       4.6673     -0.00000
     11       4.8740     -0.00000
     12       7.1623     -0.00000
     13       7.6500     -0.00000
     14       9.7951      0.00000
     15      10.0151      0.00000
     16      10.4634      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6721      1.00000
      2      -3.6701      1.00000
      3      -2.3150      1.00000
      4      -1.9400      1.00000
      5      -1.0372      1.00000
      6      -0.5249      1.00000
      7       0.5992      1.00000
      8       2.1825      1.00000
      9       2.5848      1.00001
     10       4.6673     -0.00000
     11       4.8740     -0.00000
     12       7.1623     -0.00000
     13       7.6500     -0.00000
     14       9.7839      0.00000
     15       9.9889      0.00000
     16      10.4993      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1393      1.00000
      2      -9.1535      1.00000
      3      -7.7987      1.00000
      4      -5.9649      1.00000
      5      -3.4773      1.00000
      6      -0.7542      1.00000
      7       2.5205      1.00000
      8       5.3009     -0.00000
      9       5.9709     -0.00000
     10       8.4853     -0.00000
     11       8.5490     -0.00000
     12      10.9793      0.00000
     13      11.0252      0.00000
     14      11.5684      0.00000
     15      11.7555      0.00000
     16      12.5862      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1393      1.00000
      2      -9.1535      1.00000
      3      -7.7987      1.00000
      4      -5.9649      1.00000
      5      -3.4773      1.00000
      6      -0.7542      1.00000
      7       2.5205      1.00000
      8       5.3009     -0.00000
      9       5.9709     -0.00000
     10       8.4853     -0.00000
     11       8.5490     -0.00000
     12      10.9791      0.00000
     13      11.0244      0.00000
     14      11.5684      0.00000
     15      11.7370      0.00000
     16      12.5937      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1393      1.00000
      2      -9.1535      1.00000
      3      -7.7987      1.00000
      4      -5.9649      1.00000
      5      -3.4773      1.00000
      6      -0.7542      1.00000
      7       2.5205      1.00000
      8       5.3009     -0.00000
      9       5.9709     -0.00000
     10       8.4853     -0.00000
     11       8.5490     -0.00000
     12      10.9792      0.00000
     13      11.0245      0.00000
     14      11.5675      0.00000
     15      11.7505      0.00000
     16      12.5804      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1480      1.00000
      2      -8.1591      1.00000
      3      -6.7993      1.00000
      4      -4.9610      1.00000
      5      -2.4602      1.00000
      6       0.2352      1.00000
      7       3.4458     -0.01870
      8       5.9956     -0.00000
      9       6.7181     -0.00000
     10       7.2879     -0.00000
     11       7.9578     -0.00000
     12       8.9630      0.00000
     13       9.1855      0.00000
     14       9.5881      0.00000
     15       9.8147      0.00000
     16      10.3207      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1480      1.00000
      2      -8.1591      1.00000
      3      -6.7993      1.00000
      4      -4.9610      1.00000
      5      -2.4602      1.00000
      6       0.2352      1.00000
      7       3.4458     -0.01870
      8       5.9956     -0.00000
      9       6.7181     -0.00000
     10       7.2879     -0.00000
     11       7.9578     -0.00000
     12       8.9631      0.00000
     13       9.1860      0.00000
     14       9.5882      0.00000
     15       9.8159      0.00000
     16      10.3207      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1480      1.00000
      2      -8.1591      1.00000
      3      -6.7993      1.00000
      4      -4.9610      1.00000
      5      -2.4602      1.00000
      6       0.2352      1.00000
      7       3.4458     -0.01870
      8       5.9956     -0.00000
      9       6.7181     -0.00000
     10       7.2879     -0.00000
     11       7.9578     -0.00000
     12       8.9630      0.00000
     13       9.1855      0.00000
     14       9.5882      0.00000
     15       9.8148      0.00000
     16      10.2934      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1480      1.00000
      2      -8.1591      1.00000
      3      -6.7993      1.00000
      4      -4.9610      1.00000
      5      -2.4602      1.00000
      6       0.2352      1.00000
      7       3.4458     -0.01870
      8       5.9956     -0.00000
      9       6.7181     -0.00000
     10       7.2879     -0.00000
     11       7.9578     -0.00000
     12       8.9630      0.00000
     13       9.1855      0.00000
     14       9.5880      0.00000
     15       9.8148      0.00000
     16      10.2869      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1480      1.00000
      2      -8.1591      1.00000
      3      -6.7993      1.00000
      4      -4.9610      1.00000
      5      -2.4602      1.00000
      6       0.2352      1.00000
      7       3.4458     -0.01870
      8       5.9956     -0.00000
      9       6.7181     -0.00000
     10       7.2879     -0.00000
     11       7.9578     -0.00000
     12       8.9630      0.00000
     13       9.1854      0.00000
     14       9.5879      0.00000
     15       9.8150      0.00000
     16      10.2843      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1480      1.00000
      2      -8.1591      1.00000
      3      -6.7993      1.00000
      4      -4.9610      1.00000
      5      -2.4602      1.00000
      6       0.2352      1.00000
      7       3.4458     -0.01870
      8       5.9956     -0.00000
      9       6.7181     -0.00000
     10       7.2879     -0.00000
     11       7.9578     -0.00000
     12       8.9630      0.00000
     13       9.1854      0.00000
     14       9.5879      0.00000
     15       9.8148      0.00000
     16      10.2866      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6590      1.00000
      2      -6.6649      1.00000
      3      -5.2983      1.00000
      4      -3.4593      1.00000
      5      -0.9649      1.00000
      6       1.6244      1.00000
      7       3.1872      0.77803
      8       4.2596     -0.00000
      9       5.1507     -0.00000
     10       5.6304     -0.00000
     11       7.1521     -0.00000
     12       7.4977     -0.00000
     13       8.0342     -0.00000
     14       8.4966     -0.00000
     15       9.0577      0.00000
     16       9.6589      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6590      1.00000
      2      -6.6649      1.00000
      3      -5.2983      1.00000
      4      -3.4593      1.00000
      5      -0.9649      1.00000
      6       1.6244      1.00000
      7       3.1872      0.77804
      8       4.2596     -0.00000
      9       5.1507     -0.00000
     10       5.6304     -0.00000
     11       7.1521     -0.00000
     12       7.4977     -0.00000
     13       8.0342     -0.00000
     14       8.4968     -0.00000
     15       9.0577      0.00000
     16       9.6774      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6590      1.00000
      2      -6.6649      1.00000
      3      -5.2983      1.00000
      4      -3.4593      1.00000
      5      -0.9649      1.00000
      6       1.6244      1.00000
      7       3.1872      0.77805
      8       4.2596     -0.00000
      9       5.1507     -0.00000
     10       5.6304     -0.00000
     11       7.1521     -0.00000
     12       7.4977     -0.00000
     13       8.0342     -0.00000
     14       8.4968     -0.00000
     15       9.0577      0.00000
     16       9.6572      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6590      1.00000
      2      -6.6649      1.00000
      3      -5.2983      1.00000
      4      -3.4593      1.00000
      5      -0.9649      1.00000
      6       1.6244      1.00000
      7       3.1872      0.77803
      8       4.2596     -0.00000
      9       5.1507     -0.00000
     10       5.6304     -0.00000
     11       7.1521     -0.00000
     12       7.4977     -0.00000
     13       8.0342     -0.00000
     14       8.4966     -0.00000
     15       9.0583      0.00000
     16       9.6619      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6590      1.00000
      2      -6.6649      1.00000
      3      -5.2983      1.00000
      4      -3.4593      1.00000
      5      -0.9649      1.00000
      6       1.6244      1.00000
      7       3.1872      0.77804
      8       4.2596     -0.00000
      9       5.1507     -0.00000
     10       5.6304     -0.00000
     11       7.1521     -0.00000
     12       7.4977     -0.00000
     13       8.0342     -0.00000
     14       8.4967     -0.00000
     15       9.0578      0.00000
     16       9.6582      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6590      1.00000
      2      -6.6649      1.00000
      3      -5.2983      1.00000
      4      -3.4593      1.00000
      5      -0.9649      1.00000
      6       1.6244      1.00000
      7       3.1872      0.77803
      8       4.2596     -0.00000
      9       5.1507     -0.00000
     10       5.6304     -0.00000
     11       7.1521     -0.00000
     12       7.4977     -0.00000
     13       8.0342     -0.00000
     14       8.4970     -0.00000
     15       9.0577      0.00000
     16       9.6632      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6681      1.00000
      2      -4.6678      1.00000
      3      -3.2993      1.00000
      4      -1.4966      1.00000
      5      -0.2487      1.00000
      6       0.5025      1.00000
      7       1.3512      1.00000
      8       2.4382      1.00000
      9       3.7925     -0.00051
     10       4.0874     -0.00000
     11       6.2542     -0.00000
     12       6.7236     -0.00000
     13       7.7215     -0.00000
     14       8.4729     -0.00000
     15       8.9803      0.00000
     16       9.5503      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6681      1.00000
      2      -4.6678      1.00000
      3      -3.2993      1.00000
      4      -1.4966      1.00000
      5      -0.2488      1.00000
      6       0.5025      1.00000
      7       1.3512      1.00000
      8       2.4382      1.00000
      9       3.7925     -0.00051
     10       4.0874     -0.00000
     11       6.2542     -0.00000
     12       6.7236     -0.00000
     13       7.7215     -0.00000
     14       8.4703     -0.00000
     15       8.9768      0.00000
     16       9.6926      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6681      1.00000
      2      -4.6678      1.00000
      3      -3.2993      1.00000
      4      -1.4966      1.00000
      5      -0.2487      1.00000
      6       0.5025      1.00000
      7       1.3512      1.00000
      8       2.4382      1.00000
      9       3.7925     -0.00051
     10       4.0874     -0.00000
     11       6.2542     -0.00000
     12       6.7236     -0.00000
     13       7.7214     -0.00000
     14       8.4674     -0.00000
     15       8.9635      0.00000
     16       9.4089      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6681      1.00000
      2      -4.6678      1.00000
      3      -3.2993      1.00000
      4      -1.4966      1.00000
      5      -0.2487      1.00000
      6       0.5025      1.00000
      7       1.3512      1.00000
      8       2.4382      1.00000
      9       3.7925     -0.00051
     10       4.0874     -0.00000
     11       6.2542     -0.00000
     12       6.7236     -0.00000
     13       7.7214     -0.00000
     14       8.4672     -0.00000
     15       8.9659      0.00000
     16       9.3929      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6681      1.00000
      2      -4.6678      1.00000
      3      -3.2993      1.00000
      4      -1.4966      1.00000
      5      -0.2487      1.00000
      6       0.5025      1.00000
      7       1.3512      1.00000
      8       2.4382      1.00000
      9       3.7925     -0.00051
     10       4.0874     -0.00000
     11       6.2542     -0.00000
     12       6.7236     -0.00000
     13       7.7219     -0.00000
     14       8.4671     -0.00000
     15       8.9674      0.00000
     16       9.5217      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6681      1.00000
      2      -4.6678      1.00000
      3      -3.2993      1.00000
      4      -1.4966      1.00000
      5      -0.2488      1.00000
      6       0.5025      1.00000
      7       1.3512      1.00000
      8       2.4382      1.00000
      9       3.7925     -0.00051
     10       4.0874     -0.00000
     11       6.2542     -0.00000
     12       6.7236     -0.00000
     13       7.7214     -0.00000
     14       8.4675     -0.00000
     15       8.9651      0.00000
     16       9.6687      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1882      1.00000
      2      -3.1645      1.00000
      3      -2.1860      1.00000
      4      -2.1799      1.00000
      5      -1.0555      1.00000
      6      -0.6667      1.00000
      7       0.8174      1.00000
      8       1.5765      1.00000
      9       3.5910     -0.01987
     10       3.7448     -0.00151
     11       5.8284     -0.00000
     12       6.2206     -0.00000
     13       7.3823     -0.00000
     14       8.2035     -0.00000
     15       9.0393      0.00000
     16       9.3093      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1882      1.00000
      2      -3.1645      1.00000
      3      -2.1860      1.00000
      4      -2.1799      1.00000
      5      -1.0555      1.00000
      6      -0.6667      1.00000
      7       0.8174      1.00000
      8       1.5765      1.00000
      9       3.5910     -0.01987
     10       3.7448     -0.00151
     11       5.8284     -0.00000
     12       6.2206     -0.00000
     13       7.3823     -0.00000
     14       8.2035     -0.00000
     15       9.0379      0.00000
     16       9.3065      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1882      1.00000
      2      -3.1645      1.00000
      3      -2.1860      1.00000
      4      -2.1799      1.00000
      5      -1.0555      1.00000
      6      -0.6667      1.00000
      7       0.8174      1.00000
      8       1.5765      1.00000
      9       3.5910     -0.01987
     10       3.7448     -0.00151
     11       5.8284     -0.00000
     12       6.2206     -0.00000
     13       7.3823     -0.00000
     14       8.2034     -0.00000
     15       9.0378      0.00000
     16       9.3048      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9071      1.00000
      2      -6.9143      1.00000
      3      -5.5486      1.00000
      4      -3.7092      1.00000
      5      -1.2081      1.00000
      6       1.4342      1.00000
      7       4.3355     -0.00000
      8       5.4696     -0.00000
      9       5.8723     -0.00000
     10       6.5266     -0.00000
     11       6.8412     -0.00000
     12       7.3034     -0.00000
     13       7.7892     -0.00000
     14       7.8856     -0.00000
     15       8.0380     -0.00000
     16       9.7633      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9071      1.00000
      2      -6.9143      1.00000
      3      -5.5486      1.00000
      4      -3.7092      1.00000
      5      -1.2081      1.00000
      6       1.4342      1.00000
      7       4.3355     -0.00000
      8       5.4696     -0.00000
      9       5.8723     -0.00000
     10       6.5266     -0.00000
     11       6.8412     -0.00000
     12       7.3034     -0.00000
     13       7.7892     -0.00000
     14       7.8856     -0.00000
     15       8.0379     -0.00000
     16       9.7014      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9071      1.00000
      2      -6.9143      1.00000
      3      -5.5486      1.00000
      4      -3.7092      1.00000
      5      -1.2081      1.00000
      6       1.4342      1.00000
      7       4.3355     -0.00000
      8       5.4696     -0.00000
      9       5.8723     -0.00000
     10       6.5266     -0.00000
     11       6.8412     -0.00000
     12       7.3034     -0.00000
     13       7.7892     -0.00000
     14       7.8856     -0.00000
     15       8.0379     -0.00000
     16       9.4874      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1654      1.00000
      2      -5.1675      1.00000
      3      -3.7971      1.00000
      4      -1.9725      1.00000
      5       0.4404      1.00000
      6       1.9285      1.00000
      7       2.7995      1.00280
      8       3.5411     -0.03106
      9       4.4602     -0.00000
     10       4.6198     -0.00000
     11       5.5253     -0.00000
     12       6.0697     -0.00000
     13       6.6655     -0.00000
     14       7.1788     -0.00000
     15       8.4600     -0.00000
     16       8.8374      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1654      1.00000
      2      -5.1675      1.00000
      3      -3.7971      1.00000
      4      -1.9725      1.00000
      5       0.4404      1.00000
      6       1.9285      1.00000
      7       2.7995      1.00280
      8       3.5411     -0.03106
      9       4.4602     -0.00000
     10       4.6198     -0.00000
     11       5.5253     -0.00000
     12       6.0697     -0.00000
     13       6.6655     -0.00000
     14       7.1788     -0.00000
     15       8.5449     -0.00000
     16       9.1484      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1654      1.00000
      2      -5.1675      1.00000
      3      -3.7971      1.00000
      4      -1.9725      1.00000
      5       0.4404      1.00000
      6       1.9285      1.00000
      7       2.7995      1.00280
      8       3.5411     -0.03106
      9       4.4602     -0.00000
     10       4.6198     -0.00000
     11       5.5253     -0.00000
     12       6.0697     -0.00000
     13       6.6655     -0.00000
     14       7.1788     -0.00000
     15       8.5161     -0.00000
     16       8.9569      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1654      1.00000
      2      -5.1675      1.00000
      3      -3.7971      1.00000
      4      -1.9725      1.00000
      5       0.4404      1.00000
      6       1.9285      1.00000
      7       2.7995      1.00280
      8       3.5411     -0.03106
      9       4.4602     -0.00000
     10       4.6198     -0.00000
     11       5.5253     -0.00000
     12       6.0697     -0.00000
     13       6.6655     -0.00000
     14       7.1788     -0.00000
     15       8.4585     -0.00000
     16       8.8319      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1654      1.00000
      2      -5.1675      1.00000
      3      -3.7971      1.00000
      4      -1.9725      1.00000
      5       0.4404      1.00000
      6       1.9285      1.00000
      7       2.7995      1.00280
      8       3.5411     -0.03106
      9       4.4602     -0.00000
     10       4.6198     -0.00000
     11       5.5253     -0.00000
     12       6.0697     -0.00000
     13       6.6655     -0.00000
     14       7.1788     -0.00000
     15       8.4616     -0.00000
     16       9.0169      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1654      1.00000
      2      -5.1675      1.00000
      3      -3.7971      1.00000
      4      -1.9725      1.00000
      5       0.4404      1.00000
      6       1.9285      1.00000
      7       2.7995      1.00280
      8       3.5411     -0.03106
      9       4.4602     -0.00000
     10       4.6198     -0.00000
     11       5.5253     -0.00000
     12       6.0697     -0.00000
     13       6.6655     -0.00000
     14       7.1788     -0.00000
     15       8.7666      0.00000
     16       9.1803      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9195      1.00000
      2      -2.9221      1.00000
      3      -1.5727      1.00000
      4      -1.1877      1.00000
      5      -0.3051      1.00000
      6       0.1932      1.00000
      7       1.3258      1.00000
      8       2.8093      1.00342
      9       3.1762      0.81416
     10       4.0940     -0.00000
     11       4.8513     -0.00000
     12       5.6148     -0.00000
     13       5.9082     -0.00000
     14       6.8019     -0.00000
     15       7.9218     -0.00000
     16       8.2869     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9195      1.00000
      2      -2.9221      1.00000
      3      -1.5727      1.00000
      4      -1.1877      1.00000
      5      -0.3051      1.00000
      6       0.1932      1.00000
      7       1.3258      1.00000
      8       2.8093      1.00342
      9       3.1762      0.81414
     10       4.0940     -0.00000
     11       4.8513     -0.00000
     12       5.6148     -0.00000
     13       5.9082     -0.00000
     14       6.8019     -0.00000
     15       7.9208     -0.00000
     16       8.3521     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9195      1.00000
      2      -2.9221      1.00000
      3      -1.5727      1.00000
      4      -1.1877      1.00000
      5      -0.3051      1.00000
      6       0.1932      1.00000
      7       1.3258      1.00000
      8       2.8093      1.00342
      9       3.1762      0.81416
     10       4.0940     -0.00000
     11       4.8513     -0.00000
     12       5.6148     -0.00000
     13       5.9082     -0.00000
     14       6.8019     -0.00000
     15       7.9202     -0.00000
     16       8.2989     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9195      1.00000
      2      -2.9221      1.00000
      3      -1.5727      1.00000
      4      -1.1877      1.00000
      5      -0.3051      1.00000
      6       0.1932      1.00000
      7       1.3258      1.00000
      8       2.8093      1.00342
      9       3.1762      0.81415
     10       4.0940     -0.00000
     11       4.8513     -0.00000
     12       5.6148     -0.00000
     13       5.9082     -0.00000
     14       6.8019     -0.00000
     15       7.9221     -0.00000
     16       8.4500     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9195      1.00000
      2      -2.9221      1.00000
      3      -1.5727      1.00000
      4      -1.1877      1.00000
      5      -0.3051      1.00000
      6       0.1932      1.00000
      7       1.3258      1.00000
      8       2.8093      1.00342
      9       3.1762      0.81418
     10       4.0940     -0.00000
     11       4.8513     -0.00000
     12       5.6148     -0.00000
     13       5.9082     -0.00000
     14       6.8019     -0.00000
     15       7.9221     -0.00000
     16       8.3724     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9195      1.00000
      2      -2.9221      1.00000
      3      -1.5727      1.00000
      4      -1.1877      1.00000
      5      -0.3051      1.00000
      6       0.1932      1.00000
      7       1.3258      1.00000
      8       2.8093      1.00342
      9       3.1762      0.81414
     10       4.0940     -0.00000
     11       4.8513     -0.00000
     12       5.6148     -0.00000
     13       5.9082     -0.00000
     14       6.8019     -0.00000
     15       7.9323     -0.00000
     16       8.3739     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1673      1.00000
      2      -3.1702      1.00000
      3      -1.8087      1.00000
      4      -0.0636      1.00000
      5       1.2216      1.00000
      6       1.2352      1.00000
      7       1.7926      1.00000
      8       2.2072      1.00000
      9       2.9440      1.02463
     10       3.4634     -0.02803
     11       4.2186     -0.00000
     12       5.3043     -0.00000
     13       5.3510     -0.00000
     14       6.0120     -0.00000
     15       7.8878     -0.00000
     16       7.9697     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1673      1.00000
      2      -3.1702      1.00000
      3      -1.8087      1.00000
      4      -0.0636      1.00000
      5       1.2216      1.00000
      6       1.2352      1.00000
      7       1.7926      1.00000
      8       2.2072      1.00000
      9       2.9440      1.02462
     10       3.4634     -0.02802
     11       4.2186     -0.00000
     12       5.3043     -0.00000
     13       5.3510     -0.00000
     14       6.0120     -0.00000
     15       7.8696     -0.00000
     16       7.9186     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1673      1.00000
      2      -3.1702      1.00000
      3      -1.8087      1.00000
      4      -0.0636      1.00000
      5       1.2216      1.00000
      6       1.2352      1.00000
      7       1.7926      1.00000
      8       2.2072      1.00000
      9       2.9440      1.02462
     10       3.4634     -0.02802
     11       4.2186     -0.00000
     12       5.3043     -0.00000
     13       5.3510     -0.00000
     14       6.0120     -0.00000
     15       7.8876     -0.00000
     16       7.9410     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6878      1.00000
      2      -1.6609      1.00000
      3      -0.7255      1.00000
      4      -0.6772      1.00000
      5       0.3956      1.00000
      6       0.7574      1.00000
      7       1.0269      1.00000
      8       1.8048      1.00000
      9       2.3278      1.00000
     10       2.5925      1.00001
     11       3.9166     -0.00002
     12       5.1975     -0.00000
     13       5.4427     -0.00000
     14       5.6017     -0.00000
     15       7.3079     -0.00000
     16       7.6799     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6878      1.00000
      2      -1.6609      1.00000
      3      -0.7255      1.00000
      4      -0.6772      1.00000
      5       0.3956      1.00000
      6       0.7574      1.00000
      7       1.0269      1.00000
      8       1.8048      1.00000
      9       2.3278      1.00000
     10       2.5925      1.00001
     11       3.9166     -0.00002
     12       5.1975     -0.00000
     13       5.4427     -0.00000
     14       5.6017     -0.00000
     15       7.3069     -0.00000
     16       7.6367     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6878      1.00000
      2      -1.6609      1.00000
      3      -0.7255      1.00000
      4      -0.6772      1.00000
      5       0.3956      1.00000
      6       0.7574      1.00000
      7       1.0269      1.00000
      8       1.8048      1.00000
      9       2.3278      1.00000
     10       2.5925      1.00001
     11       3.9166     -0.00002
     12       5.1975     -0.00000
     13       5.4427     -0.00000
     14       5.6017     -0.00000
     15       7.3059     -0.00000
     16       7.6438     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.063  13.764  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.764  23.489  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881   0.000   0.000   5.469   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.466
 -0.000  -0.000   5.466   0.000   0.000  15.757   0.000   0.000
 -0.006  -0.010   0.000   5.469   0.000   0.000  15.766   0.000
 -0.000  -0.000   0.000   0.000   5.466   0.000   0.000  15.757
 pseudopotential strength for first ion, spin component:           2
  8.063  13.764   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.764  23.489   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.757   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.766  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.757
 total augmentation occupancy for first ion, spin component:           1
116.425 -62.181  -0.000  -0.146  -0.000   0.000  -0.011   0.000
-62.181  33.210   0.000   0.069   0.000  -0.000   0.007  -0.000
 -0.000   0.000   2.109  -0.000   0.000  -0.327   0.000  -0.000
 -0.146   0.069  -0.000   1.618  -0.000   0.000  -0.249   0.000
 -0.000   0.000   0.000  -0.000   2.109  -0.000   0.000  -0.327
  0.000  -0.000  -0.327   0.000  -0.000   0.051  -0.000   0.000
 -0.011   0.007   0.000  -0.249   0.000  -0.000   0.038  -0.000
  0.000  -0.000  -0.000   0.000  -0.327   0.000  -0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0009: real time      0.0009
    FORHF :  cpu time    198.8526: real time    199.5523
    FORNL :  cpu time      0.0797: real time      0.0800
    FORCOR:  cpu time      1.1802: real time      1.1828
    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
 -----------------------------------------------------------------------------------------------
   -.137E-05 -.118E-04 0.183E+03   0.455E-13 0.224E-13 -.182E+03   0.349E-05 0.143E-04 -.105E+01
   -.626E-05 -.822E-05 0.929E+02   0.763E-14 0.126E-13 -.929E+02   -.402E-05 0.135E-04 0.451E-01
   0.213E-05 -.101E-04 -.209E+00   -.145E-12 -.878E-13 0.207E+00   -.453E-05 0.104E-04 -.163E-02
   0.367E-05 0.524E-05 -.933E+02   0.136E-12 0.777E-13 0.933E+02   0.628E-05 -.755E-05 0.435E-01
   -.149E-04 0.489E-06 -.182E+03   -.391E-13 -.215E-13 0.181E+03   0.119E-04 -.153E-05 0.963E+00
 -----------------------------------------------------------------------------------------------
   -.184E-04 -.263E-04 -.601E-02   0.439E-14 0.346E-14 0.000E+00   0.131E-04 0.291E-04 0.215E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000003      0.000001     -0.008200
      0.00000      0.00000      2.36560        -0.000010      0.000004      0.031972
      1.42873      0.82488      4.66622        -0.000002     -0.000001     -0.002390
      2.85746      1.64976      6.96684         0.000012     -0.000003     -0.000601
      0.00000      0.00000      9.34985        -0.000003     -0.000002     -0.020783
 -----------------------------------------------------------------------------------
    total drift:                               -0.000005      0.000004     -0.003476


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89021857 eV

  energy  without entropy=      -13.89161465  energy(sigma->0) =      -13.89068393
 
 d Force = 0.8927490E-03[-0.262E-03, 0.205E-02]  d Energy = 0.8576076E-03 0.351E-04
 d Force = 0.1098640E+01[ 0.109E+01, 0.111E+01]  d Ewald  = 0.1098639E+01 0.155E-05


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


    POTLOK:  cpu time      1.1905: real time      1.1931


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




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


    WAVPRE:  cpu time      0.0034: real time      0.0493
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0508: real time      0.0510
    POTLOK:  cpu time      1.1938: real time      1.1965
    EDDIAG:  cpu time    253.8828: real time    254.8198
    CHARGE:  cpu time      0.1115: real time      0.1119
 writing wavefunctions
     LOOP+:  cpu time   4004.5748: real time   4019.5598


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


    POTLOK:  cpu time      0.4175: real time      0.4189
    SETDIJ:  cpu time      0.7699: real time      0.7712
    TRIAL :  cpu time    252.1936: real time    253.1212
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1123: real time      0.1127
    --------------------------------------------
      LOOP:  cpu time    253.4973: real time    254.5011

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1677363E-03  (-0.4002732E-03)
 number of electron      15.0000000 magnetization      -0.0000016
 augmentation part       -0.0011804 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.59061205
  -Hartree energ DENC   =      -708.35953584
  -exchange      EXHF   =        33.32629090
  -V(xc)+E(xc)   XCENC  =       -83.53622973
  PAW double counting   =    101672.62659892  -101571.67331440
  entropy T*S    EENTRO =         0.00150066
  eigenvalues    EBANDS =       -34.44735793
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89004486 eV

  energy without entropy =      -13.89154551  energy(sigma->0) =      -13.89054508
  exchange ACFDT corr.  =        -0.00227606  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4212: real time      0.4226
    SETDIJ:  cpu time      0.7687: real time      0.7702
    TRIAL :  cpu time    252.5645: real time    253.4825
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1120: real time      0.1124
    --------------------------------------------
      LOOP:  cpu time    253.8691: real time    254.7903

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1440347E-05  (-0.3709388E-03)
 number of electron      15.0000000 magnetization      -0.0000017
 augmentation part       -0.0011769 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.59061205
  -Hartree energ DENC   =      -708.26434739
  -exchange      EXHF   =        33.32580877
  -V(xc)+E(xc)   XCENC  =       -83.53641814
  PAW double counting   =    101675.95590849  -101575.00259485
  entropy T*S    EENTRO =         0.00149639
  eigenvalues    EBANDS =       -34.54190013
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89004630 eV

  energy without entropy =      -13.89154269  energy(sigma->0) =      -13.89054509
  exchange ACFDT corr.  =        -0.00227752  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4217: real time      0.4231
    SETDIJ:  cpu time      0.7691: real time      0.7705
    TRIAL :  cpu time    251.6087: real time    252.5393
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1118: real time      0.1122
    --------------------------------------------
      LOOP:  cpu time    252.9139: real time    253.8476

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1391879E-03  (-0.2905715E-04)
 number of electron      15.0000000 magnetization      -0.0000017
 augmentation part       -0.0011746 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.59061205
  -Hartree energ DENC   =      -708.20103299
  -exchange      EXHF   =        33.32540901
  -V(xc)+E(xc)   XCENC  =       -83.53658020
  PAW double counting   =    101681.07965792  -101580.12633068
  entropy T*S    EENTRO =         0.00150253
  eigenvalues    EBANDS =       -34.60480122
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89018549 eV

  energy without entropy =      -13.89168802  energy(sigma->0) =      -13.89068633
  exchange ACFDT corr.  =        -0.00227847  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4221: real time      0.4234
    SETDIJ:  cpu time      0.7669: real time      0.7682
    TRIAL :  cpu time    253.3590: real time    254.2792
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1142: real time      0.1146
    --------------------------------------------
      LOOP:  cpu time    254.6647: real time    255.5879

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2175968E-04  (-0.4956132E-04)
 number of electron      15.0000000 magnetization      -0.0000018
 augmentation part       -0.0011727 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.59061205
  -Hartree energ DENC   =      -708.20895359
  -exchange      EXHF   =        33.32539537
  -V(xc)+E(xc)   XCENC  =       -83.53660981
  PAW double counting   =    101686.76412067  -101585.81080856
  entropy T*S    EENTRO =         0.00150946
  eigenvalues    EBANDS =       -34.59685015
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89020725 eV

  energy without entropy =      -13.89171670  energy(sigma->0) =      -13.89071040
  exchange ACFDT corr.  =        -0.00227601  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4246: real time      0.4259
    SETDIJ:  cpu time      0.7706: real time      0.7721
    TRIAL :  cpu time    253.3504: real time    254.2944
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1109: real time      0.1113
    --------------------------------------------
      LOOP:  cpu time    254.6589: real time    255.6061

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1555687E-05  (-0.5246736E-04)
 number of electron      15.0000000 magnetization      -0.0000018
 augmentation part       -0.0011704 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.59061205
  -Hartree energ DENC   =      -708.23244404
  -exchange      EXHF   =        33.32557366
  -V(xc)+E(xc)   XCENC  =       -83.53656494
  PAW double counting   =    101692.88653017  -101591.93323315
  entropy T*S    EENTRO =         0.00151081
  eigenvalues    EBANDS =       -34.57357315
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89020569 eV

  energy without entropy =      -13.89171650  energy(sigma->0) =      -13.89070929
  exchange ACFDT corr.  =        -0.00227261  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4210: real time      0.4225
    SETDIJ:  cpu time      0.7693: real time      0.7707
    TRIAL :  cpu time    251.9502: real time    252.8767
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1117: real time      0.1121
    --------------------------------------------
      LOOP:  cpu time    253.2548: real time    254.1845

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1860571E-04  (-0.4730780E-05)
 number of electron      15.0000000 magnetization      -0.0000017
 augmentation part       -0.0011675 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.59061205
  -Hartree energ DENC   =      -708.23685098
  -exchange      EXHF   =        33.32572990
  -V(xc)+E(xc)   XCENC  =       -83.53651688
  PAW double counting   =    101699.21867981  -101598.26539240
  entropy T*S    EENTRO =         0.00151168
  eigenvalues    EBANDS =       -34.56938085
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89022430 eV

  energy without entropy =      -13.89173598  energy(sigma->0) =      -13.89072819
  exchange ACFDT corr.  =        -0.00227045  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4213: real time      0.4227
    SETDIJ:  cpu time      0.7680: real time      0.7694
    TRIAL :  cpu time    253.5966: real time    254.5310
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    252.7762: real time    253.7187
    CHARGE:  cpu time      0.1122: real time      0.1126
    --------------------------------------------
      LOOP:  cpu time    507.6770: real time    509.5570

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3442789E-05  (-0.6117981E-05)
 number of electron      15.0000000 magnetization      -0.0000017
 augmentation part       -0.0011644 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.59061205
  -Hartree energ DENC   =      -708.23710247
  -exchange      EXHF   =        33.32592744
  -V(xc)+E(xc)   XCENC  =       -83.53647578
  PAW double counting   =    101705.57546050  -101604.62219948
  entropy T*S    EENTRO =         0.00151362
  eigenvalues    EBANDS =       -34.56926597
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89022774 eV

  energy without entropy =      -13.89174136  energy(sigma->0) =      -13.89073228
  exchange ACFDT corr.  =        -0.00226871  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9006


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8138       2 -69.7013       3 -69.7503       4 -69.6954       5 -69.8114
 
 
 
 E-fermi :   3.2547     XC(G=0):  -5.1136     alpha+bet : -8.9779

 Fermi energy:         3.2547393417

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8862      1.00000
      2      -9.8965      1.00000
      3      -8.5464      1.00000
      4      -6.7222      1.00000
      5      -4.2462      1.00000
      6      -1.5058      1.00000
      7       1.7717      1.00000
      8       4.6550     -0.00000
      9       5.3527     -0.00000
     10       7.9067     -0.00000
     11       7.9991     -0.00000
     12      11.8831      0.00000
     13      12.2031      0.00000
     14      16.0563      0.00000
     15      16.1663      0.00000
     16      16.3055      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6386      1.00000
      2      -9.6481      1.00000
      3      -8.2968      1.00000
      4      -6.4709      1.00000
      5      -3.9896      1.00000
      6      -1.2551      1.00000
      7       2.0259      1.00000
      8       4.8733     -0.00000
      9       5.5604     -0.00000
     10       8.1062     -0.00000
     11       8.1949     -0.00000
     12      12.0223      0.00000
     13      12.2995      0.00000
     14      12.8298      0.00000
     15      13.6379      0.00000
     16      14.1774      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6386      1.00000
      2      -9.6481      1.00000
      3      -8.2968      1.00000
      4      -6.4709      1.00000
      5      -3.9896      1.00000
      6      -1.2551      1.00000
      7       2.0259      1.00000
      8       4.8733     -0.00000
      9       5.5604     -0.00000
     10       8.1062     -0.00000
     11       8.1949     -0.00000
     12      12.0223      0.00000
     13      12.2995      0.00000
     14      12.8298      0.00000
     15      13.6382      0.00000
     16      14.2232      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6386      1.00000
      2      -9.6481      1.00000
      3      -8.2968      1.00000
      4      -6.4709      1.00000
      5      -3.9896      1.00000
      6      -1.2551      1.00000
      7       2.0259      1.00000
      8       4.8733     -0.00000
      9       5.5604     -0.00000
     10       8.1062     -0.00000
     11       8.1949     -0.00000
     12      12.0223      0.00000
     13      12.2995      0.00000
     14      12.8298      0.00000
     15      13.6384      0.00000
     16      14.4620      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8955      1.00000
      2      -8.9028      1.00000
      3      -7.5476      1.00000
      4      -5.7174      1.00000
      5      -3.2226      1.00000
      6      -0.5065      1.00000
      7       2.7609      1.00132
      8       5.4994     -0.00000
      9       6.1743     -0.00000
     10       8.3845     -0.00000
     11       8.7416      0.00000
     12       9.2815      0.00000
     13       9.7625      0.00000
     14      10.8348      0.00000
     15      12.2791      0.00000
     16      12.6309      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8955      1.00000
      2      -8.9028      1.00000
      3      -7.5476      1.00000
      4      -5.7174      1.00000
      5      -3.2226      1.00000
      6      -0.5065      1.00000
      7       2.7609      1.00132
      8       5.4994     -0.00000
      9       6.1743     -0.00000
     10       8.3845     -0.00000
     11       8.7416      0.00000
     12       9.2815      0.00000
     13       9.7625      0.00000
     14      10.8348      0.00000
     15      12.5000      0.00000
     16      12.6455      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8955      1.00000
      2      -8.9028      1.00000
      3      -7.5476      1.00000
      4      -5.7174      1.00000
      5      -3.2226      1.00000
      6      -0.5065      1.00000
      7       2.7609      1.00132
      8       5.4994     -0.00000
      9       6.1743     -0.00000
     10       8.3845     -0.00000
     11       8.7416      0.00000
     12       9.2815      0.00000
     13       9.7625      0.00000
     14      10.8348      0.00000
     15      12.2744      0.00000
     16      12.6252      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6560      1.00000
      2      -7.6591      1.00000
      3      -6.2978      1.00000
      4      -4.4631      1.00000
      5      -1.9568      1.00000
      6       0.7157      1.00000
      7       3.7618     -0.00099
      8       5.0246     -0.00000
      9       6.0109     -0.00000
     10       6.7019     -0.00000
     11       7.1855     -0.00000
     12       7.3432     -0.00000
     13       8.7926      0.00000
     14       9.7180      0.00000
     15       9.9614      0.00000
     16      11.2812      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6560      1.00000
      2      -7.6591      1.00000
      3      -6.2978      1.00000
      4      -4.4631      1.00000
      5      -1.9568      1.00000
      6       0.7157      1.00000
      7       3.7618     -0.00099
      8       5.0246     -0.00000
      9       6.0109     -0.00000
     10       6.7019     -0.00000
     11       7.1855     -0.00000
     12       7.3432     -0.00000
     13       8.7926      0.00000
     14       9.7179      0.00000
     15       9.9612      0.00000
     16      10.8742      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6560      1.00000
      2      -7.6591      1.00000
      3      -6.2978      1.00000
      4      -4.4631      1.00000
      5      -1.9568      1.00000
      6       0.7157      1.00000
      7       3.7618     -0.00099
      8       5.0246     -0.00000
      9       6.0109     -0.00000
     10       6.7019     -0.00000
     11       7.1855     -0.00000
     12       7.3432     -0.00000
     13       8.7926      0.00000
     14       9.7179      0.00000
     15       9.9612      0.00000
     16      10.8746      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9176      1.00000
      2      -5.9140      1.00000
      3      -4.5461      1.00000
      4      -2.7174      1.00000
      5      -0.2747      1.00000
      6       1.1976      1.00000
      7       2.1236      1.00000
      8       2.8845      1.01259
      9       3.8009     -0.00039
     10       5.4586     -0.00000
     11       5.7211     -0.00000
     12       7.7259     -0.00000
     13       8.1883     -0.00000
     14       8.6787     -0.00000
     15       9.9697      0.00000
     16      11.0192      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9176      1.00000
      2      -5.9140      1.00000
      3      -4.5461      1.00000
      4      -2.7174      1.00000
      5      -0.2747      1.00000
      6       1.1976      1.00000
      7       2.1236      1.00000
      8       2.8845      1.01259
      9       3.8009     -0.00039
     10       5.4586     -0.00000
     11       5.7211     -0.00000
     12       7.7259     -0.00000
     13       8.1883     -0.00000
     14       8.6787     -0.00000
     15       9.9728      0.00000
     16      10.9722      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9176      1.00000
      2      -5.9140      1.00000
      3      -4.5461      1.00000
      4      -2.7174      1.00000
      5      -0.2747      1.00000
      6       1.1976      1.00000
      7       2.1236      1.00000
      8       2.8845      1.01259
      9       3.8009     -0.00039
     10       5.4586     -0.00000
     11       5.7211     -0.00000
     12       7.7259     -0.00000
     13       8.1883     -0.00000
     14       8.6787     -0.00000
     15       9.9663      0.00000
     16      10.9136      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6762      1.00000
      2      -3.6677      1.00000
      3      -2.3135      1.00000
      4      -1.9442      1.00000
      5      -1.0360      1.00000
      6      -0.5265      1.00000
      7       0.5997      1.00000
      8       2.1811      1.00000
      9       2.5821      1.00001
     10       4.6671     -0.00000
     11       4.8725     -0.00000
     12       7.1612     -0.00000
     13       7.6508     -0.00000
     14       9.7835      0.00000
     15       9.9918      0.00000
     16      10.4987      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6762      1.00000
      2      -3.6677      1.00000
      3      -2.3135      1.00000
      4      -1.9442      1.00000
      5      -1.0360      1.00000
      6      -0.5265      1.00000
      7       0.5997      1.00000
      8       2.1811      1.00000
      9       2.5821      1.00001
     10       4.6671     -0.00000
     11       4.8725     -0.00000
     12       7.1612     -0.00000
     13       7.6508     -0.00000
     14       9.7820      0.00000
     15       9.9911      0.00000
     16      10.5036      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6762      1.00000
      2      -3.6677      1.00000
      3      -2.3135      1.00000
      4      -1.9442      1.00000
      5      -1.0360      1.00000
      6      -0.5265      1.00000
      7       0.5997      1.00000
      8       2.1811      1.00000
      9       2.5821      1.00001
     10       4.6671     -0.00000
     11       4.8725     -0.00000
     12       7.1612     -0.00000
     13       7.6508     -0.00000
     14       9.7826      0.00000
     15       9.9862      0.00000
     16      10.5033      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1432      1.00000
      2      -9.1513      1.00000
      3      -7.7974      1.00000
      4      -5.9685      1.00000
      5      -3.4778      1.00000
      6      -0.7552      1.00000
      7       2.5214      1.00000
      8       5.2992     -0.00000
      9       5.9725     -0.00000
     10       8.4857     -0.00000
     11       8.5491     -0.00000
     12      10.9747      0.00000
     13      11.0205      0.00000
     14      11.5659      0.00000
     15      11.7419      0.00000
     16      12.6209      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1432      1.00000
      2      -9.1513      1.00000
      3      -7.7974      1.00000
      4      -5.9685      1.00000
      5      -3.4778      1.00000
      6      -0.7552      1.00000
      7       2.5214      1.00000
      8       5.2992     -0.00000
      9       5.9725     -0.00000
     10       8.4857     -0.00000
     11       8.5491     -0.00000
     12      10.9744      0.00000
     13      11.0210      0.00000
     14      11.5676      0.00000
     15      11.7510      0.00000
     16      12.5966      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1432      1.00000
      2      -9.1513      1.00000
      3      -7.7974      1.00000
      4      -5.9685      1.00000
      5      -3.4778      1.00000
      6      -0.7552      1.00000
      7       2.5214      1.00000
      8       5.2992     -0.00000
      9       5.9725     -0.00000
     10       8.4857     -0.00000
     11       8.5491     -0.00000
     12      10.9745      0.00000
     13      11.0210      0.00000
     14      11.5684      0.00000
     15      11.7518      0.00000
     16      12.6044      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1519      1.00000
      2      -8.1569      1.00000
      3      -6.7980      1.00000
      4      -4.9647      1.00000
      5      -2.4608      1.00000
      6       0.2341      1.00000
      7       3.4465     -0.02023
      8       5.9940     -0.00000
      9       6.7187     -0.00000
     10       7.2850     -0.00000
     11       7.9599     -0.00000
     12       8.9614      0.00000
     13       9.1869      0.00000
     14       9.5879      0.00000
     15       9.8132      0.00000
     16      10.2851      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1519      1.00000
      2      -8.1569      1.00000
      3      -6.7980      1.00000
      4      -4.9647      1.00000
      5      -2.4608      1.00000
      6       0.2341      1.00000
      7       3.4465     -0.02023
      8       5.9940     -0.00000
      9       6.7187     -0.00000
     10       7.2850     -0.00000
     11       7.9599     -0.00000
     12       8.9614      0.00000
     13       9.1869      0.00000
     14       9.5883      0.00000
     15       9.8130      0.00000
     16      10.2872      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1519      1.00000
      2      -8.1569      1.00000
      3      -6.7980      1.00000
      4      -4.9647      1.00000
      5      -2.4608      1.00000
      6       0.2341      1.00000
      7       3.4465     -0.02023
      8       5.9940     -0.00000
      9       6.7187     -0.00000
     10       7.2850     -0.00000
     11       7.9599     -0.00000
     12       8.9614      0.00000
     13       9.1869      0.00000
     14       9.5879      0.00000
     15       9.8133      0.00000
     16      10.2893      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1519      1.00000
      2      -8.1569      1.00000
      3      -6.7980      1.00000
      4      -4.9647      1.00000
      5      -2.4608      1.00000
      6       0.2341      1.00000
      7       3.4465     -0.02023
      8       5.9940     -0.00000
      9       6.7187     -0.00000
     10       7.2850     -0.00000
     11       7.9599     -0.00000
     12       8.9614      0.00000
     13       9.1869      0.00000
     14       9.5880      0.00000
     15       9.8131      0.00000
     16      10.2846      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1519      1.00000
      2      -8.1569      1.00000
      3      -6.7980      1.00000
      4      -4.9647      1.00000
      5      -2.4608      1.00000
      6       0.2341      1.00000
      7       3.4465     -0.02023
      8       5.9940     -0.00000
      9       6.7187     -0.00000
     10       7.2850     -0.00000
     11       7.9599     -0.00000
     12       8.9614      0.00000
     13       9.1869      0.00000
     14       9.5881      0.00000
     15       9.8131      0.00000
     16      10.2932      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1519      1.00000
      2      -8.1569      1.00000
      3      -6.7980      1.00000
      4      -4.9647      1.00000
      5      -2.4608      1.00000
      6       0.2341      1.00000
      7       3.4465     -0.02023
      8       5.9940     -0.00000
      9       6.7187     -0.00000
     10       7.2850     -0.00000
     11       7.9599     -0.00000
     12       8.9614      0.00000
     13       9.1869      0.00000
     14       9.5879      0.00000
     15       9.8131      0.00000
     16      10.2851      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6630      1.00000
      2      -6.6626      1.00000
      3      -5.2969      1.00000
      4      -3.4630      1.00000
      5      -0.9655      1.00000
      6       1.6232      1.00000
      7       3.1834      0.77915
      8       4.2616     -0.00000
      9       5.1520     -0.00000
     10       5.6314     -0.00000
     11       7.1486     -0.00000
     12       7.4960     -0.00000
     13       8.0352     -0.00000
     14       8.4939     -0.00000
     15       9.0586      0.00000
     16       9.6591      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6630      1.00000
      2      -6.6626      1.00000
      3      -5.2969      1.00000
      4      -3.4630      1.00000
      5      -0.9655      1.00000
      6       1.6232      1.00000
      7       3.1834      0.77915
      8       4.2616     -0.00000
      9       5.1520     -0.00000
     10       5.6314     -0.00000
     11       7.1486     -0.00000
     12       7.4960     -0.00000
     13       8.0352     -0.00000
     14       8.4938     -0.00000
     15       9.0586      0.00000
     16       9.6579      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6630      1.00000
      2      -6.6626      1.00000
      3      -5.2969      1.00000
      4      -3.4630      1.00000
      5      -0.9655      1.00000
      6       1.6232      1.00000
      7       3.1834      0.77915
      8       4.2616     -0.00000
      9       5.1520     -0.00000
     10       5.6314     -0.00000
     11       7.1486     -0.00000
     12       7.4960     -0.00000
     13       8.0352     -0.00000
     14       8.4938     -0.00000
     15       9.0588      0.00000
     16       9.6581      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6630      1.00000
      2      -6.6626      1.00000
      3      -5.2969      1.00000
      4      -3.4630      1.00000
      5      -0.9655      1.00000
      6       1.6232      1.00000
      7       3.1834      0.77916
      8       4.2616     -0.00000
      9       5.1520     -0.00000
     10       5.6314     -0.00000
     11       7.1486     -0.00000
     12       7.4960     -0.00000
     13       8.0352     -0.00000
     14       8.4939     -0.00000
     15       9.0586      0.00000
     16       9.6581      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6630      1.00000
      2      -6.6626      1.00000
      3      -5.2969      1.00000
      4      -3.4630      1.00000
      5      -0.9655      1.00000
      6       1.6232      1.00000
      7       3.1834      0.77915
      8       4.2616     -0.00000
      9       5.1520     -0.00000
     10       5.6314     -0.00000
     11       7.1486     -0.00000
     12       7.4960     -0.00000
     13       8.0352     -0.00000
     14       8.4938     -0.00000
     15       9.0586      0.00000
     16       9.6614      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6630      1.00000
      2      -6.6626      1.00000
      3      -5.2969      1.00000
      4      -3.4630      1.00000
      5      -0.9655      1.00000
      6       1.6232      1.00000
      7       3.1834      0.77915
      8       4.2616     -0.00000
      9       5.1520     -0.00000
     10       5.6314     -0.00000
     11       7.1486     -0.00000
     12       7.4960     -0.00000
     13       8.0352     -0.00000
     14       8.4938     -0.00000
     15       9.0586      0.00000
     16       9.6800      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6722      1.00000
      2      -4.6655      1.00000
      3      -3.2978      1.00000
      4      -1.5002      1.00000
      5      -0.2532      1.00000
      6       0.5042      1.00000
      7       1.3518      1.00000
      8       2.4394      1.00000
      9       3.7916     -0.00049
     10       4.0837     -0.00000
     11       6.2531     -0.00000
     12       6.7238     -0.00000
     13       7.7193     -0.00000
     14       8.4781     -0.00000
     15       8.9870      0.00000
     16       9.6708      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6722      1.00000
      2      -4.6655      1.00000
      3      -3.2978      1.00000
      4      -1.5002      1.00000
      5      -0.2532      1.00000
      6       0.5042      1.00000
      7       1.3518      1.00000
      8       2.4394      1.00000
      9       3.7916     -0.00049
     10       4.0837     -0.00000
     11       6.2531     -0.00000
     12       6.7238     -0.00000
     13       7.7192     -0.00000
     14       8.4679     -0.00000
     15       9.1460      0.00000
     16       9.7157      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6722      1.00000
      2      -4.6655      1.00000
      3      -3.2978      1.00000
      4      -1.5002      1.00000
      5      -0.2532      1.00000
      6       0.5042      1.00000
      7       1.3518      1.00000
      8       2.4394      1.00000
      9       3.7916     -0.00049
     10       4.0837     -0.00000
     11       6.2531     -0.00000
     12       6.7238     -0.00000
     13       7.7196     -0.00000
     14       8.4670     -0.00000
     15       8.9636      0.00000
     16       9.4125      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6722      1.00000
      2      -4.6655      1.00000
      3      -3.2978      1.00000
      4      -1.5002      1.00000
      5      -0.2532      1.00000
      6       0.5042      1.00000
      7       1.3518      1.00000
      8       2.4394      1.00000
      9       3.7916     -0.00049
     10       4.0837     -0.00000
     11       6.2531     -0.00000
     12       6.7238     -0.00000
     13       7.7194     -0.00000
     14       8.4718     -0.00000
     15       8.9634      0.00000
     16       9.5891      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6722      1.00000
      2      -4.6655      1.00000
      3      -3.2978      1.00000
      4      -1.5002      1.00000
      5      -0.2532      1.00000
      6       0.5042      1.00000
      7       1.3518      1.00000
      8       2.4394      1.00000
      9       3.7916     -0.00049
     10       4.0837     -0.00000
     11       6.2531     -0.00000
     12       6.7238     -0.00000
     13       7.7192     -0.00000
     14       8.4776     -0.00000
     15       9.0101      0.00000
     16       9.5397      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6722      1.00000
      2      -4.6655      1.00000
      3      -3.2978      1.00000
      4      -1.5002      1.00000
      5      -0.2532      1.00000
      6       0.5042      1.00000
      7       1.3518      1.00000
      8       2.4394      1.00000
      9       3.7916     -0.00049
     10       4.0837     -0.00000
     11       6.2531     -0.00000
     12       6.7238     -0.00000
     13       7.7193     -0.00000
     14       8.4671     -0.00000
     15       8.9635      0.00000
     16       9.3892      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1921      1.00000
      2      -3.1689      1.00000
      3      -2.1847      1.00000
      4      -2.1765      1.00000
      5      -1.0537      1.00000
      6      -0.6657      1.00000
      7       0.8139      1.00000
      8       1.5729      1.00000
      9       3.5904     -0.01948
     10       3.7443     -0.00145
     11       5.8269     -0.00000
     12       6.2197     -0.00000
     13       7.3789     -0.00000
     14       8.2049     -0.00000
     15       9.0405      0.00000
     16       9.3256      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1921      1.00000
      2      -3.1689      1.00000
      3      -2.1847      1.00000
      4      -2.1765      1.00000
      5      -1.0537      1.00000
      6      -0.6657      1.00000
      7       0.8139      1.00000
      8       1.5729      1.00000
      9       3.5904     -0.01948
     10       3.7443     -0.00145
     11       5.8269     -0.00000
     12       6.2197     -0.00000
     13       7.3789     -0.00000
     14       8.2049     -0.00000
     15       9.0394      0.00000
     16       9.3067      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1921      1.00000
      2      -3.1689      1.00000
      3      -2.1847      1.00000
      4      -2.1765      1.00000
      5      -1.0537      1.00000
      6      -0.6657      1.00000
      7       0.8139      1.00000
      8       1.5729      1.00000
      9       3.5904     -0.01948
     10       3.7443     -0.00145
     11       5.8269     -0.00000
     12       6.2197     -0.00000
     13       7.3789     -0.00000
     14       8.2049     -0.00000
     15       9.0395      0.00000
     16       9.3114      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9111      1.00000
      2      -6.9120      1.00000
      3      -5.5473      1.00000
      4      -3.7129      1.00000
      5      -1.2087      1.00000
      6       1.4331      1.00000
      7       4.3349     -0.00000
      8       5.4661     -0.00000
      9       5.8704     -0.00000
     10       6.5278     -0.00000
     11       6.8443     -0.00000
     12       7.3024     -0.00000
     13       7.7893     -0.00000
     14       7.8869     -0.00000
     15       8.0386     -0.00000
     16       9.4372      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9111      1.00000
      2      -6.9120      1.00000
      3      -5.5473      1.00000
      4      -3.7129      1.00000
      5      -1.2087      1.00000
      6       1.4331      1.00000
      7       4.3349     -0.00000
      8       5.4661     -0.00000
      9       5.8704     -0.00000
     10       6.5278     -0.00000
     11       6.8443     -0.00000
     12       7.3024     -0.00000
     13       7.7893     -0.00000
     14       7.8869     -0.00000
     15       8.0385     -0.00000
     16       9.5599      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9111      1.00000
      2      -6.9120      1.00000
      3      -5.5473      1.00000
      4      -3.7129      1.00000
      5      -1.2087      1.00000
      6       1.4331      1.00000
      7       4.3349     -0.00000
      8       5.4661     -0.00000
      9       5.8704     -0.00000
     10       6.5278     -0.00000
     11       6.8443     -0.00000
     12       7.3024     -0.00000
     13       7.7893     -0.00000
     14       7.8869     -0.00000
     15       8.0386     -0.00000
     16       9.4563      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1694      1.00000
      2      -5.1652      1.00000
      3      -3.7957      1.00000
      4      -1.9762      1.00000
      5       0.4397      1.00000
      6       1.9249      1.00000
      7       2.7997      1.00300
      8       3.5417     -0.03037
      9       4.4609     -0.00000
     10       4.6168     -0.00000
     11       5.5263     -0.00000
     12       6.0680     -0.00000
     13       6.6669     -0.00000
     14       7.1789     -0.00000
     15       8.4846     -0.00000
     16       8.8737      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1694      1.00000
      2      -5.1652      1.00000
      3      -3.7957      1.00000
      4      -1.9762      1.00000
      5       0.4397      1.00000
      6       1.9249      1.00000
      7       2.7997      1.00300
      8       3.5417     -0.03037
      9       4.4609     -0.00000
     10       4.6168     -0.00000
     11       5.5263     -0.00000
     12       6.0680     -0.00000
     13       6.6669     -0.00000
     14       7.1787     -0.00000
     15       8.4655     -0.00000
     16       8.8464      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1694      1.00000
      2      -5.1652      1.00000
      3      -3.7957      1.00000
      4      -1.9762      1.00000
      5       0.4397      1.00000
      6       1.9249      1.00000
      7       2.7997      1.00300
      8       3.5417     -0.03037
      9       4.4609     -0.00000
     10       4.6168     -0.00000
     11       5.5263     -0.00000
     12       6.0680     -0.00000
     13       6.6669     -0.00000
     14       7.1787     -0.00000
     15       8.4558     -0.00000
     16       8.8183      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1694      1.00000
      2      -5.1652      1.00000
      3      -3.7957      1.00000
      4      -1.9762      1.00000
      5       0.4397      1.00000
      6       1.9249      1.00000
      7       2.7997      1.00300
      8       3.5417     -0.03037
      9       4.4609     -0.00000
     10       4.6168     -0.00000
     11       5.5263     -0.00000
     12       6.0680     -0.00000
     13       6.6669     -0.00000
     14       7.1789     -0.00000
     15       8.4728     -0.00000
     16       8.8388      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1694      1.00000
      2      -5.1652      1.00000
      3      -3.7957      1.00000
      4      -1.9762      1.00000
      5       0.4397      1.00000
      6       1.9249      1.00000
      7       2.7997      1.00300
      8       3.5417     -0.03037
      9       4.4609     -0.00000
     10       4.6168     -0.00000
     11       5.5263     -0.00000
     12       6.0680     -0.00000
     13       6.6669     -0.00000
     14       7.1788     -0.00000
     15       8.4586     -0.00000
     16       8.8817      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1694      1.00000
      2      -5.1652      1.00000
      3      -3.7957      1.00000
      4      -1.9762      1.00000
      5       0.4397      1.00000
      6       1.9249      1.00000
      7       2.7997      1.00300
      8       3.5417     -0.03037
      9       4.4609     -0.00000
     10       4.6168     -0.00000
     11       5.5263     -0.00000
     12       6.0680     -0.00000
     13       6.6669     -0.00000
     14       7.1788     -0.00000
     15       8.5830     -0.00000
     16       9.1286      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9237      1.00000
      2      -2.9198      1.00000
      3      -1.5712      1.00000
      4      -1.1918      1.00000
      5      -0.3040      1.00000
      6       0.1917      1.00000
      7       1.3262      1.00000
      8       2.8080      1.00352
      9       3.1735      0.81331
     10       4.0901     -0.00000
     11       4.8526     -0.00000
     12       5.6135     -0.00000
     13       5.9091     -0.00000
     14       6.8028     -0.00000
     15       7.9231     -0.00000
     16       8.2964     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9237      1.00000
      2      -2.9198      1.00000
      3      -1.5712      1.00000
      4      -1.1918      1.00000
      5      -0.3040      1.00000
      6       0.1917      1.00000
      7       1.3262      1.00000
      8       2.8080      1.00352
      9       3.1735      0.81332
     10       4.0901     -0.00000
     11       4.8526     -0.00000
     12       5.6135     -0.00000
     13       5.9091     -0.00000
     14       6.8028     -0.00000
     15       7.9229     -0.00000
     16       8.3674     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9237      1.00000
      2      -2.9198      1.00000
      3      -1.5712      1.00000
      4      -1.1918      1.00000
      5      -0.3040      1.00000
      6       0.1917      1.00000
      7       1.3262      1.00000
      8       2.8080      1.00352
      9       3.1735      0.81333
     10       4.0901     -0.00000
     11       4.8526     -0.00000
     12       5.6135     -0.00000
     13       5.9091     -0.00000
     14       6.8027     -0.00000
     15       7.9203     -0.00000
     16       8.4072     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9237      1.00000
      2      -2.9198      1.00000
      3      -1.5712      1.00000
      4      -1.1918      1.00000
      5      -0.3040      1.00000
      6       0.1917      1.00000
      7       1.3262      1.00000
      8       2.8080      1.00352
      9       3.1735      0.81331
     10       4.0901     -0.00000
     11       4.8526     -0.00000
     12       5.6135     -0.00000
     13       5.9091     -0.00000
     14       6.8028     -0.00000
     15       7.9223     -0.00000
     16       8.3312     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9237      1.00000
      2      -2.9198      1.00000
      3      -1.5712      1.00000
      4      -1.1918      1.00000
      5      -0.3040      1.00000
      6       0.1917      1.00000
      7       1.3262      1.00000
      8       2.8080      1.00352
      9       3.1735      0.81333
     10       4.0901     -0.00000
     11       4.8526     -0.00000
     12       5.6135     -0.00000
     13       5.9091     -0.00000
     14       6.8028     -0.00000
     15       7.9314     -0.00000
     16       8.2732     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9237      1.00000
      2      -2.9198      1.00000
      3      -1.5712      1.00000
      4      -1.1918      1.00000
      5      -0.3040      1.00000
      6       0.1917      1.00000
      7       1.3262      1.00000
      8       2.8080      1.00352
      9       3.1735      0.81332
     10       4.0901     -0.00000
     11       4.8526     -0.00000
     12       5.6135     -0.00000
     13       5.9091     -0.00000
     14       6.8027     -0.00000
     15       7.9227     -0.00000
     16       8.4309     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1714      1.00000
      2      -3.1678      1.00000
      3      -1.8071      1.00000
      4      -0.0671      1.00000
      5       1.2170      1.00000
      6       1.2310      1.00000
      7       1.7949      1.00000
      8       2.2084      1.00000
      9       2.9456      1.02565
     10       3.4650     -0.02976
     11       4.2189     -0.00000
     12       5.3031     -0.00000
     13       5.3480     -0.00000
     14       6.0084     -0.00000
     15       7.8772     -0.00000
     16       8.0759     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1714      1.00000
      2      -3.1678      1.00000
      3      -1.8071      1.00000
      4      -0.0671      1.00000
      5       1.2170      1.00000
      6       1.2310      1.00000
      7       1.7949      1.00000
      8       2.2084      1.00000
      9       2.9456      1.02565
     10       3.4650     -0.02976
     11       4.2189     -0.00000
     12       5.3031     -0.00000
     13       5.3480     -0.00000
     14       6.0084     -0.00000
     15       7.8850     -0.00000
     16       7.9150     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1714      1.00000
      2      -3.1678      1.00000
      3      -1.8071      1.00000
      4      -0.0671      1.00000
      5       1.2170      1.00000
      6       1.2310      1.00000
      7       1.7949      1.00000
      8       2.2084      1.00000
      9       2.9456      1.02565
     10       3.4650     -0.02976
     11       4.2189     -0.00000
     12       5.3031     -0.00000
     13       5.3480     -0.00000
     14       6.0084     -0.00000
     15       7.8915     -0.00000
     16       7.9283     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6918      1.00000
      2      -1.6652      1.00000
      3      -0.7243      1.00000
      4      -0.6737      1.00000
      5       0.3975      1.00000
      6       0.7581      1.00000
      7       1.0230      1.00000
      8       1.8052      1.00000
      9       2.3265      1.00000
     10       2.5911      1.00001
     11       3.9156     -0.00002
     12       5.1960     -0.00000
     13       5.4429     -0.00000
     14       5.5985     -0.00000
     15       7.3038     -0.00000
     16       7.6346     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6918      1.00000
      2      -1.6652      1.00000
      3      -0.7243      1.00000
      4      -0.6737      1.00000
      5       0.3975      1.00000
      6       0.7581      1.00000
      7       1.0230      1.00000
      8       1.8052      1.00000
      9       2.3265      1.00000
     10       2.5911      1.00001
     11       3.9156     -0.00002
     12       5.1960     -0.00000
     13       5.4429     -0.00000
     14       5.5985     -0.00000
     15       7.3077     -0.00000
     16       7.6931     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6918      1.00000
      2      -1.6652      1.00000
      3      -0.7243      1.00000
      4      -0.6737      1.00000
      5       0.3975      1.00000
      6       0.7581      1.00000
      7       1.0230      1.00000
      8       1.8052      1.00000
      9       2.3265      1.00000
     10       2.5911      1.00001
     11       3.9156     -0.00002
     12       5.1960     -0.00000
     13       5.4429     -0.00000
     14       5.5985     -0.00000
     15       7.3040     -0.00000
     16       7.6677     -0.00000
 Fermi energy:         3.2547393417

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8862      1.00000
      2      -9.8965      1.00000
      3      -8.5464      1.00000
      4      -6.7222      1.00000
      5      -4.2462      1.00000
      6      -1.5058      1.00000
      7       1.7717      1.00000
      8       4.6550     -0.00000
      9       5.3527     -0.00000
     10       7.9067     -0.00000
     11       7.9991     -0.00000
     12      11.8831      0.00000
     13      12.2031      0.00000
     14      16.0646      0.00000
     15      16.1509      0.00000
     16      16.3905      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6386      1.00000
      2      -9.6481      1.00000
      3      -8.2968      1.00000
      4      -6.4709      1.00000
      5      -3.9896      1.00000
      6      -1.2551      1.00000
      7       2.0259      1.00000
      8       4.8733     -0.00000
      9       5.5604     -0.00000
     10       8.1062     -0.00000
     11       8.1949     -0.00000
     12      12.0223      0.00000
     13      12.2995      0.00000
     14      12.8298      0.00000
     15      13.6382      0.00000
     16      14.3374      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6386      1.00000
      2      -9.6481      1.00000
      3      -8.2968      1.00000
      4      -6.4709      1.00000
      5      -3.9896      1.00000
      6      -1.2551      1.00000
      7       2.0259      1.00000
      8       4.8733     -0.00000
      9       5.5604     -0.00000
     10       8.1062     -0.00000
     11       8.1949     -0.00000
     12      12.0223      0.00000
     13      12.2995      0.00000
     14      12.8298      0.00000
     15      13.6379      0.00000
     16      14.2105      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6386      1.00000
      2      -9.6481      1.00000
      3      -8.2968      1.00000
      4      -6.4709      1.00000
      5      -3.9896      1.00000
      6      -1.2551      1.00000
      7       2.0259      1.00000
      8       4.8733     -0.00000
      9       5.5604     -0.00000
     10       8.1062     -0.00000
     11       8.1949     -0.00000
     12      12.0223      0.00000
     13      12.2995      0.00000
     14      12.8298      0.00000
     15      13.6380      0.00000
     16      14.2434      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8955      1.00000
      2      -8.9028      1.00000
      3      -7.5476      1.00000
      4      -5.7174      1.00000
      5      -3.2226      1.00000
      6      -0.5065      1.00000
      7       2.7609      1.00132
      8       5.4994     -0.00000
      9       6.1743     -0.00000
     10       8.3845     -0.00000
     11       8.7416      0.00000
     12       9.2815      0.00000
     13       9.7625      0.00000
     14      10.8348      0.00000
     15      12.2780      0.00000
     16      12.6626      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8955      1.00000
      2      -8.9028      1.00000
      3      -7.5476      1.00000
      4      -5.7174      1.00000
      5      -3.2226      1.00000
      6      -0.5065      1.00000
      7       2.7609      1.00132
      8       5.4994     -0.00000
      9       6.1743     -0.00000
     10       8.3845     -0.00000
     11       8.7416      0.00000
     12       9.2815      0.00000
     13       9.7625      0.00000
     14      10.8348      0.00000
     15      12.2734      0.00000
     16      12.6248      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8955      1.00000
      2      -8.9028      1.00000
      3      -7.5476      1.00000
      4      -5.7174      1.00000
      5      -3.2226      1.00000
      6      -0.5065      1.00000
      7       2.7609      1.00132
      8       5.4994     -0.00000
      9       6.1743     -0.00000
     10       8.3845     -0.00000
     11       8.7416      0.00000
     12       9.2815      0.00000
     13       9.7625      0.00000
     14      10.8348      0.00000
     15      12.2728      0.00000
     16      12.6238      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6561      1.00000
      2      -7.6591      1.00000
      3      -6.2978      1.00000
      4      -4.4631      1.00000
      5      -1.9568      1.00000
      6       0.7157      1.00000
      7       3.7618     -0.00099
      8       5.0246     -0.00000
      9       6.0109     -0.00000
     10       6.7019     -0.00000
     11       7.1855     -0.00000
     12       7.3432     -0.00000
     13       8.7926      0.00000
     14       9.7179      0.00000
     15       9.9612      0.00000
     16      10.8754      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6561      1.00000
      2      -7.6591      1.00000
      3      -6.2978      1.00000
      4      -4.4631      1.00000
      5      -1.9568      1.00000
      6       0.7157      1.00000
      7       3.7618     -0.00099
      8       5.0246     -0.00000
      9       6.0109     -0.00000
     10       6.7019     -0.00000
     11       7.1855     -0.00000
     12       7.3432     -0.00000
     13       8.7926      0.00000
     14       9.7179      0.00000
     15       9.9612      0.00000
     16      10.8742      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6561      1.00000
      2      -7.6591      1.00000
      3      -6.2978      1.00000
      4      -4.4631      1.00000
      5      -1.9568      1.00000
      6       0.7157      1.00000
      7       3.7618     -0.00099
      8       5.0246     -0.00000
      9       6.0109     -0.00000
     10       6.7019     -0.00000
     11       7.1855     -0.00000
     12       7.3432     -0.00000
     13       8.7926      0.00000
     14       9.7179      0.00000
     15       9.9612      0.00000
     16      10.8745      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9176      1.00000
      2      -5.9140      1.00000
      3      -4.5461      1.00000
      4      -2.7174      1.00000
      5      -0.2747      1.00000
      6       1.1976      1.00000
      7       2.1236      1.00000
      8       2.8845      1.01259
      9       3.8009     -0.00039
     10       5.4586     -0.00000
     11       5.7211     -0.00000
     12       7.7259     -0.00000
     13       8.1883     -0.00000
     14       8.6787     -0.00000
     15       9.9664      0.00000
     16      10.9151      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9176      1.00000
      2      -5.9140      1.00000
      3      -4.5461      1.00000
      4      -2.7174      1.00000
      5      -0.2747      1.00000
      6       1.1976      1.00000
      7       2.1236      1.00000
      8       2.8845      1.01259
      9       3.8009     -0.00039
     10       5.4586     -0.00000
     11       5.7211     -0.00000
     12       7.7259     -0.00000
     13       8.1883     -0.00000
     14       8.6787     -0.00000
     15       9.9667      0.00000
     16      10.9284      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9176      1.00000
      2      -5.9140      1.00000
      3      -4.5461      1.00000
      4      -2.7174      1.00000
      5      -0.2747      1.00000
      6       1.1976      1.00000
      7       2.1236      1.00000
      8       2.8845      1.01259
      9       3.8009     -0.00039
     10       5.4586     -0.00000
     11       5.7211     -0.00000
     12       7.7259     -0.00000
     13       8.1883     -0.00000
     14       8.6787     -0.00000
     15       9.9665      0.00000
     16      10.9431      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6762      1.00000
      2      -3.6677      1.00000
      3      -2.3135      1.00000
      4      -1.9442      1.00000
      5      -1.0360      1.00000
      6      -0.5265      1.00000
      7       0.5997      1.00000
      8       2.1811      1.00000
      9       2.5821      1.00001
     10       4.6671     -0.00000
     11       4.8725     -0.00000
     12       7.1612     -0.00000
     13       7.6508     -0.00000
     14       9.7821      0.00000
     15       9.9922      0.00000
     16      10.4996      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6762      1.00000
      2      -3.6677      1.00000
      3      -2.3135      1.00000
      4      -1.9442      1.00000
      5      -1.0360      1.00000
      6      -0.5265      1.00000
      7       0.5997      1.00000
      8       2.1811      1.00000
      9       2.5821      1.00001
     10       4.6671     -0.00000
     11       4.8725     -0.00000
     12       7.1612     -0.00000
     13       7.6508     -0.00000
     14       9.7915      0.00000
     15      10.0092      0.00000
     16      10.4610      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6762      1.00000
      2      -3.6677      1.00000
      3      -2.3135      1.00000
      4      -1.9442      1.00000
      5      -1.0360      1.00000
      6      -0.5265      1.00000
      7       0.5997      1.00000
      8       2.1811      1.00000
      9       2.5821      1.00001
     10       4.6671     -0.00000
     11       4.8725     -0.00000
     12       7.1612     -0.00000
     13       7.6508     -0.00000
     14       9.7830      0.00000
     15       9.9877      0.00000
     16      10.5005      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1432      1.00000
      2      -9.1513      1.00000
      3      -7.7974      1.00000
      4      -5.9685      1.00000
      5      -3.4778      1.00000
      6      -0.7552      1.00000
      7       2.5214      1.00000
      8       5.2992     -0.00000
      9       5.9725     -0.00000
     10       8.4857     -0.00000
     11       8.5491     -0.00000
     12      10.9745      0.00000
     13      11.0213      0.00000
     14      11.5684      0.00000
     15      11.7494      0.00000
     16      12.5853      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1432      1.00000
      2      -9.1513      1.00000
      3      -7.7974      1.00000
      4      -5.9685      1.00000
      5      -3.4778      1.00000
      6      -0.7552      1.00000
      7       2.5214      1.00000
      8       5.2992     -0.00000
      9       5.9725     -0.00000
     10       8.4857     -0.00000
     11       8.5491     -0.00000
     12      10.9744      0.00000
     13      11.0208      0.00000
     14      11.5684      0.00000
     15      11.7396      0.00000
     16      12.5915      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1432      1.00000
      2      -9.1513      1.00000
      3      -7.7974      1.00000
      4      -5.9685      1.00000
      5      -3.4778      1.00000
      6      -0.7552      1.00000
      7       2.5214      1.00000
      8       5.2992     -0.00000
      9       5.9725     -0.00000
     10       8.4857     -0.00000
     11       8.5491     -0.00000
     12      10.9745      0.00000
     13      11.0209      0.00000
     14      11.5677      0.00000
     15      11.7466      0.00000
     16      12.5778      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1519      1.00000
      2      -8.1569      1.00000
      3      -6.7980      1.00000
      4      -4.9647      1.00000
      5      -2.4608      1.00000
      6       0.2341      1.00000
      7       3.4465     -0.02023
      8       5.9940     -0.00000
      9       6.7187     -0.00000
     10       7.2850     -0.00000
     11       7.9599     -0.00000
     12       8.9614      0.00000
     13       9.1869      0.00000
     14       9.5880      0.00000
     15       9.8130      0.00000
     16      10.3135      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1519      1.00000
      2      -8.1569      1.00000
      3      -6.7980      1.00000
      4      -4.9647      1.00000
      5      -2.4608      1.00000
      6       0.2341      1.00000
      7       3.4465     -0.02023
      8       5.9940     -0.00000
      9       6.7187     -0.00000
     10       7.2850     -0.00000
     11       7.9599     -0.00000
     12       8.9614      0.00000
     13       9.1872      0.00000
     14       9.5880      0.00000
     15       9.8136      0.00000
     16      10.3129      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1519      1.00000
      2      -8.1569      1.00000
      3      -6.7980      1.00000
      4      -4.9647      1.00000
      5      -2.4608      1.00000
      6       0.2341      1.00000
      7       3.4465     -0.02023
      8       5.9940     -0.00000
      9       6.7187     -0.00000
     10       7.2850     -0.00000
     11       7.9599     -0.00000
     12       8.9614      0.00000
     13       9.1869      0.00000
     14       9.5881      0.00000
     15       9.8131      0.00000
     16      10.2919      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1519      1.00000
      2      -8.1569      1.00000
      3      -6.7980      1.00000
      4      -4.9647      1.00000
      5      -2.4608      1.00000
      6       0.2341      1.00000
      7       3.4465     -0.02023
      8       5.9940     -0.00000
      9       6.7187     -0.00000
     10       7.2850     -0.00000
     11       7.9599     -0.00000
     12       8.9614      0.00000
     13       9.1869      0.00000
     14       9.5880      0.00000
     15       9.8131      0.00000
     16      10.2865      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1519      1.00000
      2      -8.1569      1.00000
      3      -6.7980      1.00000
      4      -4.9647      1.00000
      5      -2.4608      1.00000
      6       0.2341      1.00000
      7       3.4465     -0.02023
      8       5.9940     -0.00000
      9       6.7187     -0.00000
     10       7.2850     -0.00000
     11       7.9599     -0.00000
     12       8.9614      0.00000
     13       9.1869      0.00000
     14       9.5879      0.00000
     15       9.8132      0.00000
     16      10.2848      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1519      1.00000
      2      -8.1569      1.00000
      3      -6.7980      1.00000
      4      -4.9647      1.00000
      5      -2.4608      1.00000
      6       0.2341      1.00000
      7       3.4465     -0.02023
      8       5.9940     -0.00000
      9       6.7187     -0.00000
     10       7.2850     -0.00000
     11       7.9599     -0.00000
     12       8.9614      0.00000
     13       9.1869      0.00000
     14       9.5879      0.00000
     15       9.8130      0.00000
     16      10.2865      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6630      1.00000
      2      -6.6626      1.00000
      3      -5.2969      1.00000
      4      -3.4630      1.00000
      5      -0.9655      1.00000
      6       1.6232      1.00000
      7       3.1834      0.77916
      8       4.2616     -0.00000
      9       5.1520     -0.00000
     10       5.6314     -0.00000
     11       7.1486     -0.00000
     12       7.4960     -0.00000
     13       8.0352     -0.00000
     14       8.4938     -0.00000
     15       9.0586      0.00000
     16       9.6589      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6630      1.00000
      2      -6.6626      1.00000
      3      -5.2969      1.00000
      4      -3.4630      1.00000
      5      -0.9655      1.00000
      6       1.6232      1.00000
      7       3.1834      0.77916
      8       4.2616     -0.00000
      9       5.1520     -0.00000
     10       5.6314     -0.00000
     11       7.1486     -0.00000
     12       7.4960     -0.00000
     13       8.0352     -0.00000
     14       8.4938     -0.00000
     15       9.0586      0.00000
     16       9.6720      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6630      1.00000
      2      -6.6626      1.00000
      3      -5.2969      1.00000
      4      -3.4630      1.00000
      5      -0.9655      1.00000
      6       1.6232      1.00000
      7       3.1834      0.77916
      8       4.2616     -0.00000
      9       5.1520     -0.00000
     10       5.6314     -0.00000
     11       7.1486     -0.00000
     12       7.4960     -0.00000
     13       8.0352     -0.00000
     14       8.4938     -0.00000
     15       9.0586      0.00000
     16       9.6580      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6630      1.00000
      2      -6.6626      1.00000
      3      -5.2969      1.00000
      4      -3.4630      1.00000
      5      -0.9655      1.00000
      6       1.6232      1.00000
      7       3.1834      0.77916
      8       4.2616     -0.00000
      9       5.1520     -0.00000
     10       5.6314     -0.00000
     11       7.1486     -0.00000
     12       7.4960     -0.00000
     13       8.0352     -0.00000
     14       8.4937     -0.00000
     15       9.0588      0.00000
     16       9.6602      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6630      1.00000
      2      -6.6626      1.00000
      3      -5.2969      1.00000
      4      -3.4630      1.00000
      5      -0.9655      1.00000
      6       1.6232      1.00000
      7       3.1834      0.77916
      8       4.2616     -0.00000
      9       5.1520     -0.00000
     10       5.6314     -0.00000
     11       7.1486     -0.00000
     12       7.4960     -0.00000
     13       8.0352     -0.00000
     14       8.4938     -0.00000
     15       9.0586      0.00000
     16       9.6585      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6630      1.00000
      2      -6.6626      1.00000
      3      -5.2969      1.00000
      4      -3.4630      1.00000
      5      -0.9655      1.00000
      6       1.6232      1.00000
      7       3.1834      0.77916
      8       4.2616     -0.00000
      9       5.1520     -0.00000
     10       5.6314     -0.00000
     11       7.1486     -0.00000
     12       7.4960     -0.00000
     13       8.0352     -0.00000
     14       8.4940     -0.00000
     15       9.0586      0.00000
     16       9.6620      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6722      1.00000
      2      -4.6655      1.00000
      3      -3.2978      1.00000
      4      -1.5002      1.00000
      5      -0.2532      1.00000
      6       0.5042      1.00000
      7       1.3518      1.00000
      8       2.4394      1.00000
      9       3.7916     -0.00049
     10       4.0837     -0.00000
     11       6.2531     -0.00000
     12       6.7238     -0.00000
     13       7.7192     -0.00000
     14       8.4698     -0.00000
     15       8.9732      0.00000
     16       9.5203      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6722      1.00000
      2      -4.6655      1.00000
      3      -3.2978      1.00000
      4      -1.5002      1.00000
      5      -0.2532      1.00000
      6       0.5042      1.00000
      7       1.3518      1.00000
      8       2.4394      1.00000
      9       3.7916     -0.00049
     10       4.0837     -0.00000
     11       6.2531     -0.00000
     12       6.7238     -0.00000
     13       7.7193     -0.00000
     14       8.4692     -0.00000
     15       8.9750      0.00000
     16       9.6897      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6722      1.00000
      2      -4.6655      1.00000
      3      -3.2978      1.00000
      4      -1.5002      1.00000
      5      -0.2532      1.00000
      6       0.5042      1.00000
      7       1.3518      1.00000
      8       2.4394      1.00000
      9       3.7916     -0.00049
     10       4.0837     -0.00000
     11       6.2531     -0.00000
     12       6.7238     -0.00000
     13       7.7192     -0.00000
     14       8.4672     -0.00000
     15       8.9640      0.00000
     16       9.3992      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6722      1.00000
      2      -4.6655      1.00000
      3      -3.2978      1.00000
      4      -1.5002      1.00000
      5      -0.2532      1.00000
      6       0.5042      1.00000
      7       1.3518      1.00000
      8       2.4394      1.00000
      9       3.7916     -0.00049
     10       4.0837     -0.00000
     11       6.2531     -0.00000
     12       6.7238     -0.00000
     13       7.7192     -0.00000
     14       8.4670     -0.00000
     15       8.9651      0.00000
     16       9.3884      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6722      1.00000
      2      -4.6655      1.00000
      3      -3.2978      1.00000
      4      -1.5002      1.00000
      5      -0.2532      1.00000
      6       0.5042      1.00000
      7       1.3518      1.00000
      8       2.4394      1.00000
      9       3.7916     -0.00049
     10       4.0837     -0.00000
     11       6.2531     -0.00000
     12       6.7238     -0.00000
     13       7.7196     -0.00000
     14       8.4670     -0.00000
     15       8.9662      0.00000
     16       9.4943      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6722      1.00000
      2      -4.6655      1.00000
      3      -3.2978      1.00000
      4      -1.5002      1.00000
      5      -0.2532      1.00000
      6       0.5042      1.00000
      7       1.3518      1.00000
      8       2.4394      1.00000
      9       3.7916     -0.00049
     10       4.0837     -0.00000
     11       6.2531     -0.00000
     12       6.7238     -0.00000
     13       7.7192     -0.00000
     14       8.4673     -0.00000
     15       8.9657      0.00000
     16       9.6624      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1921      1.00000
      2      -3.1689      1.00000
      3      -2.1847      1.00000
      4      -2.1765      1.00000
      5      -1.0537      1.00000
      6      -0.6657      1.00000
      7       0.8139      1.00000
      8       1.5729      1.00000
      9       3.5904     -0.01948
     10       3.7443     -0.00145
     11       5.8269     -0.00000
     12       6.2197     -0.00000
     13       7.3789     -0.00000
     14       8.2049     -0.00000
     15       9.0403      0.00000
     16       9.3097      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1921      1.00000
      2      -3.1689      1.00000
      3      -2.1847      1.00000
      4      -2.1765      1.00000
      5      -1.0537      1.00000
      6      -0.6657      1.00000
      7       0.8139      1.00000
      8       1.5729      1.00000
      9       3.5904     -0.01948
     10       3.7443     -0.00145
     11       5.8269     -0.00000
     12       6.2197     -0.00000
     13       7.3789     -0.00000
     14       8.2049     -0.00000
     15       9.0394      0.00000
     16       9.3074      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1921      1.00000
      2      -3.1689      1.00000
      3      -2.1847      1.00000
      4      -2.1765      1.00000
      5      -1.0537      1.00000
      6      -0.6657      1.00000
      7       0.8139      1.00000
      8       1.5729      1.00000
      9       3.5904     -0.01948
     10       3.7443     -0.00145
     11       5.8269     -0.00000
     12       6.2197     -0.00000
     13       7.3789     -0.00000
     14       8.2049     -0.00000
     15       9.0393      0.00000
     16       9.3061      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9111      1.00000
      2      -6.9120      1.00000
      3      -5.5473      1.00000
      4      -3.7129      1.00000
      5      -1.2087      1.00000
      6       1.4331      1.00000
      7       4.3349     -0.00000
      8       5.4661     -0.00000
      9       5.8704     -0.00000
     10       6.5278     -0.00000
     11       6.8443     -0.00000
     12       7.3024     -0.00000
     13       7.7893     -0.00000
     14       7.8869     -0.00000
     15       8.0386     -0.00000
     16       9.7199      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9111      1.00000
      2      -6.9120      1.00000
      3      -5.5473      1.00000
      4      -3.7129      1.00000
      5      -1.2087      1.00000
      6       1.4331      1.00000
      7       4.3349     -0.00000
      8       5.4661     -0.00000
      9       5.8704     -0.00000
     10       6.5278     -0.00000
     11       6.8443     -0.00000
     12       7.3024     -0.00000
     13       7.7893     -0.00000
     14       7.8869     -0.00000
     15       8.0385     -0.00000
     16       9.6850      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9111      1.00000
      2      -6.9120      1.00000
      3      -5.5473      1.00000
      4      -3.7129      1.00000
      5      -1.2087      1.00000
      6       1.4331      1.00000
      7       4.3349     -0.00000
      8       5.4661     -0.00000
      9       5.8704     -0.00000
     10       6.5278     -0.00000
     11       6.8443     -0.00000
     12       7.3024     -0.00000
     13       7.7893     -0.00000
     14       7.8869     -0.00000
     15       8.0386     -0.00000
     16       9.4743      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1694      1.00000
      2      -5.1652      1.00000
      3      -3.7957      1.00000
      4      -1.9762      1.00000
      5       0.4397      1.00000
      6       1.9249      1.00000
      7       2.7997      1.00300
      8       3.5417     -0.03037
      9       4.4609     -0.00000
     10       4.6168     -0.00000
     11       5.5263     -0.00000
     12       6.0680     -0.00000
     13       6.6669     -0.00000
     14       7.1787     -0.00000
     15       8.4557     -0.00000
     16       8.8316      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1694      1.00000
      2      -5.1652      1.00000
      3      -3.7957      1.00000
      4      -1.9762      1.00000
      5       0.4397      1.00000
      6       1.9249      1.00000
      7       2.7997      1.00300
      8       3.5417     -0.03037
      9       4.4609     -0.00000
     10       4.6168     -0.00000
     11       5.5263     -0.00000
     12       6.0680     -0.00000
     13       6.6669     -0.00000
     14       7.1788     -0.00000
     15       8.5305     -0.00000
     16       9.1262      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1694      1.00000
      2      -5.1652      1.00000
      3      -3.7957      1.00000
      4      -1.9762      1.00000
      5       0.4397      1.00000
      6       1.9249      1.00000
      7       2.7997      1.00300
      8       3.5417     -0.03037
      9       4.4609     -0.00000
     10       4.6168     -0.00000
     11       5.5263     -0.00000
     12       6.0680     -0.00000
     13       6.6669     -0.00000
     14       7.1787     -0.00000
     15       8.4902     -0.00000
     16       8.9355      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1694      1.00000
      2      -5.1652      1.00000
      3      -3.7957      1.00000
      4      -1.9762      1.00000
      5       0.4397      1.00000
      6       1.9249      1.00000
      7       2.7997      1.00300
      8       3.5417     -0.03037
      9       4.4609     -0.00000
     10       4.6168     -0.00000
     11       5.5263     -0.00000
     12       6.0680     -0.00000
     13       6.6669     -0.00000
     14       7.1787     -0.00000
     15       8.4544     -0.00000
     16       8.8275      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1694      1.00000
      2      -5.1652      1.00000
      3      -3.7957      1.00000
      4      -1.9762      1.00000
      5       0.4397      1.00000
      6       1.9249      1.00000
      7       2.7997      1.00300
      8       3.5417     -0.03037
      9       4.4609     -0.00000
     10       4.6168     -0.00000
     11       5.5263     -0.00000
     12       6.0680     -0.00000
     13       6.6669     -0.00000
     14       7.1788     -0.00000
     15       8.4576     -0.00000
     16       9.0047      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1694      1.00000
      2      -5.1652      1.00000
      3      -3.7957      1.00000
      4      -1.9762      1.00000
      5       0.4397      1.00000
      6       1.9249      1.00000
      7       2.7997      1.00300
      8       3.5417     -0.03037
      9       4.4609     -0.00000
     10       4.6168     -0.00000
     11       5.5263     -0.00000
     12       6.0680     -0.00000
     13       6.6669     -0.00000
     14       7.1787     -0.00000
     15       8.7379      0.00000
     16       9.1471      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9237      1.00000
      2      -2.9198      1.00000
      3      -1.5712      1.00000
      4      -1.1918      1.00000
      5      -0.3040      1.00000
      6       0.1917      1.00000
      7       1.3262      1.00000
      8       2.8080      1.00352
      9       3.1735      0.81333
     10       4.0901     -0.00000
     11       4.8526     -0.00000
     12       5.6135     -0.00000
     13       5.9091     -0.00000
     14       6.8028     -0.00000
     15       7.9198     -0.00000
     16       8.2835     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9237      1.00000
      2      -2.9198      1.00000
      3      -1.5712      1.00000
      4      -1.1918      1.00000
      5      -0.3040      1.00000
      6       0.1917      1.00000
      7       1.3262      1.00000
      8       2.8080      1.00352
      9       3.1735      0.81333
     10       4.0901     -0.00000
     11       4.8526     -0.00000
     12       5.6135     -0.00000
     13       5.9091     -0.00000
     14       6.8028     -0.00000
     15       7.9191     -0.00000
     16       8.3419     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9237      1.00000
      2      -2.9198      1.00000
      3      -1.5712      1.00000
      4      -1.1918      1.00000
      5      -0.3040      1.00000
      6       0.1917      1.00000
      7       1.3262      1.00000
      8       2.8080      1.00352
      9       3.1735      0.81333
     10       4.0901     -0.00000
     11       4.8526     -0.00000
     12       5.6135     -0.00000
     13       5.9091     -0.00000
     14       6.8028     -0.00000
     15       7.9187     -0.00000
     16       8.2928     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9237      1.00000
      2      -2.9198      1.00000
      3      -1.5712      1.00000
      4      -1.1918      1.00000
      5      -0.3040      1.00000
      6       0.1917      1.00000
      7       1.3262      1.00000
      8       2.8080      1.00352
      9       3.1735      0.81333
     10       4.0901     -0.00000
     11       4.8526     -0.00000
     12       5.6135     -0.00000
     13       5.9091     -0.00000
     14       6.8027     -0.00000
     15       7.9203     -0.00000
     16       8.4474     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9237      1.00000
      2      -2.9198      1.00000
      3      -1.5712      1.00000
      4      -1.1918      1.00000
      5      -0.3040      1.00000
      6       0.1917      1.00000
      7       1.3262      1.00000
      8       2.8080      1.00352
      9       3.1735      0.81332
     10       4.0901     -0.00000
     11       4.8526     -0.00000
     12       5.6135     -0.00000
     13       5.9091     -0.00000
     14       6.8027     -0.00000
     15       7.9202     -0.00000
     16       8.3687     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9237      1.00000
      2      -2.9198      1.00000
      3      -1.5712      1.00000
      4      -1.1918      1.00000
      5      -0.3040      1.00000
      6       0.1917      1.00000
      7       1.3262      1.00000
      8       2.8080      1.00352
      9       3.1735      0.81334
     10       4.0901     -0.00000
     11       4.8526     -0.00000
     12       5.6135     -0.00000
     13       5.9091     -0.00000
     14       6.8028     -0.00000
     15       7.9287     -0.00000
     16       8.3651     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1714      1.00000
      2      -3.1678      1.00000
      3      -1.8071      1.00000
      4      -0.0671      1.00000
      5       1.2170      1.00000
      6       1.2310      1.00000
      7       1.7949      1.00000
      8       2.2084      1.00000
      9       2.9456      1.02565
     10       3.4650     -0.02976
     11       4.2189     -0.00000
     12       5.3031     -0.00000
     13       5.3480     -0.00000
     14       6.0084     -0.00000
     15       7.8858     -0.00000
     16       7.9556     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1714      1.00000
      2      -3.1678      1.00000
      3      -1.8071      1.00000
      4      -0.0671      1.00000
      5       1.2170      1.00000
      6       1.2310      1.00000
      7       1.7949      1.00000
      8       2.2084      1.00000
      9       2.9456      1.02565
     10       3.4650     -0.02976
     11       4.2189     -0.00000
     12       5.3031     -0.00000
     13       5.3480     -0.00000
     14       6.0084     -0.00000
     15       7.8695     -0.00000
     16       7.9163     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1714      1.00000
      2      -3.1678      1.00000
      3      -1.8071      1.00000
      4      -0.0671      1.00000
      5       1.2170      1.00000
      6       1.2310      1.00000
      7       1.7949      1.00000
      8       2.2084      1.00000
      9       2.9456      1.02565
     10       3.4650     -0.02976
     11       4.2189     -0.00000
     12       5.3031     -0.00000
     13       5.3480     -0.00000
     14       6.0084     -0.00000
     15       7.8857     -0.00000
     16       7.9336     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6918      1.00000
      2      -1.6652      1.00000
      3      -0.7243      1.00000
      4      -0.6737      1.00000
      5       0.3975      1.00000
      6       0.7581      1.00000
      7       1.0230      1.00000
      8       1.8052      1.00000
      9       2.3265      1.00000
     10       2.5911      1.00001
     11       3.9156     -0.00002
     12       5.1960     -0.00000
     13       5.4429     -0.00000
     14       5.5985     -0.00000
     15       7.3064     -0.00000
     16       7.6767     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6918      1.00000
      2      -1.6652      1.00000
      3      -0.7243      1.00000
      4      -0.6737      1.00000
      5       0.3975      1.00000
      6       0.7581      1.00000
      7       1.0230      1.00000
      8       1.8052      1.00000
      9       2.3265      1.00000
     10       2.5911      1.00001
     11       3.9156     -0.00002
     12       5.1960     -0.00000
     13       5.4429     -0.00000
     14       5.5985     -0.00000
     15       7.3054     -0.00000
     16       7.6356     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6918      1.00000
      2      -1.6652      1.00000
      3      -0.7243      1.00000
      4      -0.6737      1.00000
      5       0.3975      1.00000
      6       0.7581      1.00000
      7       1.0230      1.00000
      8       1.8052      1.00000
      9       2.3265      1.00000
     10       2.5911      1.00001
     11       3.9156     -0.00002
     12       5.1960     -0.00000
     13       5.4429     -0.00000
     14       5.5985     -0.00000
     15       7.3049     -0.00000
     16       7.6421     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.063  13.764   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.764  23.489   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.757   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.766  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.757
 pseudopotential strength for first ion, spin component:           2
  8.063  13.764   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.764  23.489   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.757  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.757
 total augmentation occupancy for first ion, spin component:           1
116.409 -62.171  -0.000  -0.151   0.000   0.000  -0.010  -0.000
-62.171  33.205   0.000   0.072  -0.000  -0.000   0.007   0.000
 -0.000   0.000   2.108  -0.000  -0.000  -0.327   0.000   0.000
 -0.151   0.072  -0.000   1.617   0.000   0.000  -0.249  -0.000
  0.000  -0.000  -0.000   0.000   2.108   0.000  -0.000  -0.327
  0.000  -0.000  -0.327   0.000   0.000   0.051  -0.000  -0.000
 -0.010   0.007   0.000  -0.249  -0.000  -0.000   0.038   0.000
 -0.000   0.000   0.000  -0.000  -0.327  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0009: real time      0.0009
    FORHF :  cpu time    198.0424: real time    198.7364
    FORNL :  cpu time      0.0797: real time      0.0800
    FORCOR:  cpu time      1.1807: real time      1.1833
    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
 -----------------------------------------------------------------------------------------------
   0.282E-06 -.230E-05 0.183E+03   0.443E-13 0.252E-13 -.182E+03   0.432E-06 0.861E-06 -.104E+01
   0.118E-05 -.567E-05 0.930E+02   0.521E-14 0.979E-14 -.930E+02   -.508E-05 0.574E-05 0.241E-01
   0.219E-05 0.834E-05 -.227E+00   -.146E-12 -.913E-13 0.218E+00   -.220E-05 -.882E-05 -.208E-02
   -.604E-06 0.650E-05 -.934E+02   0.139E-12 0.856E-13 0.934E+02   0.365E-05 -.719E-05 0.691E-01
   -.590E-05 0.536E-05 -.182E+03   -.380E-13 -.259E-13 0.181E+03   0.615E-05 -.529E-05 0.947E+00
 -----------------------------------------------------------------------------------------------
   -.295E-05 0.130E-04 -.242E-01   0.439E-14 0.346E-14 -.568E-13   0.295E-05 -.147E-04 -.125E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001     -0.000001      0.001343
      0.00000      0.00000      2.36721        -0.000004      0.000001      0.014740
      1.42873      0.82488      4.66622        -0.000001     -0.000000     -0.006041
      2.85746      1.64976      6.96524         0.000003      0.000000      0.013368
      0.00000      0.00000      9.35071         0.000000      0.000001     -0.023411
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000002     -0.025443


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89022774 eV

  energy  without entropy=      -13.89174136  energy(sigma->0) =      -13.89073228
 
 d Force = 0.8231812E-05[-0.180E-04, 0.344E-04]  d Energy = 0.9170012E-05-0.938E-06
 d Force =-0.1432081E+00[-0.143E+00,-0.143E+00]  d Ewald  =-0.1432081E+00-0.371E-08


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


    POTLOK:  cpu time      1.1931: real time      1.1959


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




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


    WAVPRE:  cpu time      0.0036: real time      0.0611
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0507: real time      0.0508
    POTLOK:  cpu time      1.1954: real time      1.1981
    EDDIAG:  cpu time    252.0861: real time    253.0225
    CHARGE:  cpu time      0.1112: real time      0.1115
 writing wavefunctions
     LOOP+:  cpu time   2485.1275: real time   2494.5940


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


    POTLOK:  cpu time      0.4180: real time      0.4194
    SETDIJ:  cpu time      0.7689: real time      0.7702
    TRIAL :  cpu time    251.8721: real time    252.7974
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1119: real time      0.1122
    --------------------------------------------
      LOOP:  cpu time    253.1750: real time    254.2382

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1727718E-02  (-0.7775791E-02)
 number of electron      15.0000000 magnetization      -0.0000012
 augmentation part       -0.0011624 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.54148312
  -Hartree energ DENC   =      -708.20736868
  -exchange      EXHF   =        33.32600330
  -V(xc)+E(xc)   XCENC  =       -83.53639397
  PAW double counting   =    101709.46588975  -101608.51263327
  entropy T*S    EENTRO =         0.00148520
  eigenvalues    EBANDS =       -34.54834126
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88849658 eV

  energy without entropy =      -13.88998178  energy(sigma->0) =      -13.88899164
  exchange ACFDT corr.  =        -0.00227857  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4209: real time      0.4223
    SETDIJ:  cpu time      0.7687: real time      0.7700
    TRIAL :  cpu time    252.9144: real time    253.8527
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1117: real time      0.1121
    --------------------------------------------
      LOOP:  cpu time    254.2183: real time    255.1597

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1007904E-02  (-0.7273871E-02)
 number of electron      15.0000000 magnetization      -0.0000013
 augmentation part       -0.0011614 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.54148312
  -Hartree energ DENC   =      -708.18621026
  -exchange      EXHF   =        33.32607380
  -V(xc)+E(xc)   XCENC  =       -83.53637206
  PAW double counting   =    101711.02926537  -101610.07604939
  entropy T*S    EENTRO =         0.00147081
  eigenvalues    EBANDS =       -34.56854871
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88748867 eV

  energy without entropy =      -13.88895949  energy(sigma->0) =      -13.88797894
  exchange ACFDT corr.  =        -0.00227586  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4208: real time      0.4221
    SETDIJ:  cpu time      0.7672: real time      0.7685
    TRIAL :  cpu time    252.2657: real time    253.1972
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1122: real time      0.1126
    --------------------------------------------
      LOOP:  cpu time    253.5684: real time    254.5029

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2442910E-02  (-0.1020484E-03)
 number of electron      15.0000000 magnetization      -0.0000013
 augmentation part       -0.0011595 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.54148312
  -Hartree energ DENC   =      -708.15609899
  -exchange      EXHF   =        33.32598263
  -V(xc)+E(xc)   XCENC  =       -83.53638729
  PAW double counting   =    101714.73916046  -101613.78593638
  entropy T*S    EENTRO =         0.00147500
  eigenvalues    EBANDS =       -34.60099020
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88993158 eV

  energy without entropy =      -13.89140658  energy(sigma->0) =      -13.89042325
  exchange ACFDT corr.  =        -0.00227926  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4218: real time      0.4232
    SETDIJ:  cpu time      0.7711: real time      0.7724
    TRIAL :  cpu time    252.8434: real time    253.7683
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1121: real time      0.1125
    --------------------------------------------
      LOOP:  cpu time    254.1510: real time    255.0789

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9220447E-04  (-0.9827991E-03)
 number of electron      15.0000000 magnetization      -0.0000013
 augmentation part       -0.0011571 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.54148312
  -Hartree energ DENC   =      -708.19027261
  -exchange      EXHF   =        33.32610044
  -V(xc)+E(xc)   XCENC  =       -83.53633869
  PAW double counting   =    101718.23773480  -101617.28451279
  entropy T*S    EENTRO =         0.00148261
  eigenvalues    EBANDS =       -34.56707731
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89002379 eV

  energy without entropy =      -13.89150640  energy(sigma->0) =      -13.89051799
  exchange ACFDT corr.  =        -0.00227822  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4211: real time      0.4225
    SETDIJ:  cpu time      0.7696: real time      0.7709
    TRIAL :  cpu time    253.2538: real time    254.1818
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1123: real time      0.1127
    --------------------------------------------
      LOOP:  cpu time    254.5593: real time    255.4904

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1769429E-03  (-0.1048836E-02)
 number of electron      15.0000000 magnetization      -0.0000013
 augmentation part       -0.0011550 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.54148312
  -Hartree energ DENC   =      -708.22077949
  -exchange      EXHF   =        33.32619127
  -V(xc)+E(xc)   XCENC  =       -83.53630605
  PAW double counting   =    101721.52245672  -101620.56923120
  entropy T*S    EENTRO =         0.00147700
  eigenvalues    EBANDS =       -34.53652807
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88984685 eV

  energy without entropy =      -13.89132385  energy(sigma->0) =      -13.89033918
  exchange ACFDT corr.  =        -0.00227641  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4196: real time      0.4209
    SETDIJ:  cpu time      0.7714: real time      0.7727
    TRIAL :  cpu time    251.9081: real time    252.8253
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1113: real time      0.1117
    --------------------------------------------
      LOOP:  cpu time    253.2129: real time    254.1330

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3362275E-03  (-0.3012353E-04)
 number of electron      15.0000000 magnetization      -0.0000013
 augmentation part       -0.0011529 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.54148312
  -Hartree energ DENC   =      -708.20362808
  -exchange      EXHF   =        33.32608480
  -V(xc)+E(xc)   XCENC  =       -83.53633641
  PAW double counting   =    101724.87383344  -101623.92061242
  entropy T*S    EENTRO =         0.00147479
  eigenvalues    EBANDS =       -34.55386878
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89018307 eV

  energy without entropy =      -13.89165786  energy(sigma->0) =      -13.89067467
  exchange ACFDT corr.  =        -0.00227827  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4205: real time      0.4219
    SETDIJ:  cpu time      0.7664: real time      0.7678
    TRIAL :  cpu time    252.7131: real time    253.6422
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1120: real time      0.1124
    --------------------------------------------
      LOOP:  cpu time    254.0147: real time    254.9469

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2547385E-04  (-0.1225806E-03)
 number of electron      15.0000000 magnetization      -0.0000013
 augmentation part       -0.0011513 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.54148312
  -Hartree energ DENC   =      -708.18757716
  -exchange      EXHF   =        33.32600877
  -V(xc)+E(xc)   XCENC  =       -83.53636164
  PAW double counting   =    101727.64421302  -101626.69098948
  entropy T*S    EENTRO =         0.00147607
  eigenvalues    EBANDS =       -34.56984421
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89020855 eV

  energy without entropy =      -13.89168462  energy(sigma->0) =      -13.89070057
  exchange ACFDT corr.  =        -0.00227904  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4205: real time      0.4219
    SETDIJ:  cpu time      0.7700: real time      0.7713
    TRIAL :  cpu time    252.3399: real time    253.2697
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1117: real time      0.1121
    --------------------------------------------
      LOOP:  cpu time    253.6447: real time    254.5775

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2904561E-04  (-0.1496648E-03)
 number of electron      15.0000000 magnetization      -0.0000013
 augmentation part       -0.0011502 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.54148312
  -Hartree energ DENC   =      -708.18744174
  -exchange      EXHF   =        33.32600328
  -V(xc)+E(xc)   XCENC  =       -83.53636558
  PAW double counting   =    101729.91139609  -101628.95815967
  entropy T*S    EENTRO =         0.00147535
  eigenvalues    EBANDS =       -34.56995532
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89017950 eV

  energy without entropy =      -13.89165485  energy(sigma->0) =      -13.89067129
  exchange ACFDT corr.  =        -0.00227883  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4216: real time      0.4230
    SETDIJ:  cpu time      0.7688: real time      0.7700
    TRIAL :  cpu time    252.0972: real time    253.1055
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1121: real time      0.1126
    --------------------------------------------
      LOOP:  cpu time    253.4022: real time    254.4136

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4597814E-04  (-0.6408608E-05)
 number of electron      15.0000000 magnetization      -0.0000012
 augmentation part       -0.0011493 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.54148312
  -Hartree energ DENC   =      -708.19055325
  -exchange      EXHF   =        33.32600810
  -V(xc)+E(xc)   XCENC  =       -83.53636250
  PAW double counting   =    101731.95609850  -101631.00286750
  entropy T*S    EENTRO =         0.00147584
  eigenvalues    EBANDS =       -34.56689154
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89022548 eV

  energy without entropy =      -13.89170132  energy(sigma->0) =      -13.89071743
  exchange ACFDT corr.  =        -0.00227921  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4209: real time      0.4225
    SETDIJ:  cpu time      0.7685: real time      0.7702
    TRIAL :  cpu time    251.1023: real time    252.0124
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1121: real time      0.1125
    --------------------------------------------
      LOOP:  cpu time    252.4063: real time    253.3202

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5139535E-05  (-0.1549316E-04)
 number of electron      15.0000000 magnetization      -0.0000012
 augmentation part       -0.0011486 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.54148312
  -Hartree energ DENC   =      -708.19430005
  -exchange      EXHF   =        33.32602921
  -V(xc)+E(xc)   XCENC  =       -83.53635630
  PAW double counting   =    101733.58910472  -101632.63586998
  entropy T*S    EENTRO =         0.00147604
  eigenvalues    EBANDS =       -34.56318143
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89023062 eV

  energy without entropy =      -13.89170666  energy(sigma->0) =      -13.89072263
  exchange ACFDT corr.  =        -0.00227912  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4201: real time      0.4215
    SETDIJ:  cpu time      0.7693: real time      0.7706
    TRIAL :  cpu time    251.8892: real time    252.7901
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1116: real time      0.1120
    --------------------------------------------
      LOOP:  cpu time    253.1928: real time    254.0968

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4481851E-05  (-0.2114755E-04)
 number of electron      15.0000000 magnetization      -0.0000012
 augmentation part       -0.0011479 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.54148312
  -Hartree energ DENC   =      -708.19408674
  -exchange      EXHF   =        33.32604053
  -V(xc)+E(xc)   XCENC  =       -83.53635427
  PAW double counting   =    101734.98200225  -101634.02876674
  entropy T*S    EENTRO =         0.00147496
  eigenvalues    EBANDS =       -34.56340458
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89022614 eV

  energy without entropy =      -13.89170109  energy(sigma->0) =      -13.89071779
  exchange ACFDT corr.  =        -0.00227904  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  12)  ---------------------------------------


    POTLOK:  cpu time      0.4206: real time      0.4220
    SETDIJ:  cpu time      0.7662: real time      0.7676
    TRIAL :  cpu time    252.2921: real time    253.2132
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    251.9941: real time    252.9188
    CHARGE:  cpu time      0.1114: real time      0.1117
    --------------------------------------------
      LOOP:  cpu time    505.5871: real time    507.4361

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6299476E-05  (-0.1134023E-05)
 number of electron      15.0000000 magnetization      -0.0000011
 augmentation part       -0.0011472 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.54148312
  -Hartree energ DENC   =      -708.19138229
  -exchange      EXHF   =        33.32603996
  -V(xc)+E(xc)   XCENC  =       -83.53635580
  PAW double counting   =    101736.28788272  -101635.33464922
  entropy T*S    EENTRO =         0.00147488
  eigenvalues    EBANDS =       -34.56610610
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89023244 eV

  energy without entropy =      -13.89170732  energy(sigma->0) =      -13.89072406
  exchange ACFDT corr.  =        -0.00227935  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9629


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8148       2 -69.7020       3 -69.7493       4 -69.6947       5 -69.8102
 
 
 
 E-fermi :   3.2554     XC(G=0):  -5.1135     alpha+bet : -8.9779

 Fermi energy:         3.2553680986

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8850      1.00000
      2      -9.8974      1.00000
      3      -8.5468      1.00000
      4      -6.7211      1.00000
      5      -4.2461      1.00000
      6      -1.5055      1.00000
      7       1.7713      1.00000
      8       4.6556     -0.00000
      9       5.3526     -0.00000
     10       7.9066     -0.00000
     11       7.9993     -0.00000
     12      11.8834      0.00000
     13      12.2030      0.00000
     14      16.0569      0.00000
     15      16.1398      0.00000
     16      16.2403      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6373      1.00000
      2      -9.6491      1.00000
      3      -8.2972      1.00000
      4      -6.4698      1.00000
      5      -3.9895      1.00000
      6      -1.2548      1.00000
      7       2.0255      1.00000
      8       4.8739     -0.00000
      9       5.5603     -0.00000
     10       8.1061     -0.00000
     11       8.1951     -0.00000
     12      12.0226      0.00000
     13      12.2996      0.00000
     14      12.8307      0.00000
     15      13.6372      0.00000
     16      14.1775      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6373      1.00000
      2      -9.6491      1.00000
      3      -8.2972      1.00000
      4      -6.4698      1.00000
      5      -3.9895      1.00000
      6      -1.2548      1.00000
      7       2.0255      1.00000
      8       4.8739     -0.00000
      9       5.5603     -0.00000
     10       8.1061     -0.00000
     11       8.1951     -0.00000
     12      12.0226      0.00000
     13      12.2996      0.00000
     14      12.8307      0.00000
     15      13.6373      0.00000
     16      14.2083      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6373      1.00000
      2      -9.6491      1.00000
      3      -8.2972      1.00000
      4      -6.4698      1.00000
      5      -3.9895      1.00000
      6      -1.2548      1.00000
      7       2.0255      1.00000
      8       4.8739     -0.00000
      9       5.5603     -0.00000
     10       8.1061     -0.00000
     11       8.1951     -0.00000
     12      12.0226      0.00000
     13      12.2996      0.00000
     14      12.8307      0.00000
     15      13.6375      0.00000
     16      14.4383      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8942      1.00000
      2      -8.9037      1.00000
      3      -7.5480      1.00000
      4      -5.7163      1.00000
      5      -3.2225      1.00000
      6      -0.5062      1.00000
      7       2.7606      1.00130
      8       5.5000     -0.00000
      9       6.1741     -0.00000
     10       8.3850     -0.00000
     11       8.7416      0.00000
     12       9.2821      0.00000
     13       9.7620      0.00000
     14      10.8343      0.00000
     15      12.2749      0.00000
     16      12.6279      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8942      1.00000
      2      -8.9037      1.00000
      3      -7.5480      1.00000
      4      -5.7163      1.00000
      5      -3.2225      1.00000
      6      -0.5062      1.00000
      7       2.7606      1.00130
      8       5.5000     -0.00000
      9       6.1741     -0.00000
     10       8.3850     -0.00000
     11       8.7416      0.00000
     12       9.2821      0.00000
     13       9.7620      0.00000
     14      10.8343      0.00000
     15      12.4576      0.00000
     16      12.6328      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8942      1.00000
      2      -8.9037      1.00000
      3      -7.5480      1.00000
      4      -5.7163      1.00000
      5      -3.2225      1.00000
      6      -0.5062      1.00000
      7       2.7606      1.00130
      8       5.5000     -0.00000
      9       6.1741     -0.00000
     10       8.3850     -0.00000
     11       8.7416      0.00000
     12       9.2821      0.00000
     13       9.7620      0.00000
     14      10.8343      0.00000
     15      12.2726      0.00000
     16      12.6249      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6548      1.00000
      2      -7.6601      1.00000
      3      -6.2982      1.00000
      4      -4.4620      1.00000
      5      -1.9567      1.00000
      6       0.7160      1.00000
      7       3.7618     -0.00100
      8       5.0254     -0.00000
      9       6.0100     -0.00000
     10       6.7026     -0.00000
     11       7.1854     -0.00000
     12       7.3429     -0.00000
     13       8.7937      0.00000
     14       9.7179      0.00000
     15       9.9614      0.00000
     16      11.2317      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6548      1.00000
      2      -7.6601      1.00000
      3      -6.2982      1.00000
      4      -4.4620      1.00000
      5      -1.9567      1.00000
      6       0.7160      1.00000
      7       3.7618     -0.00100
      8       5.0254     -0.00000
      9       6.0100     -0.00000
     10       6.7026     -0.00000
     11       7.1854     -0.00000
     12       7.3429     -0.00000
     13       8.7937      0.00000
     14       9.7178      0.00000
     15       9.9613      0.00000
     16      10.8743      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6548      1.00000
      2      -7.6601      1.00000
      3      -6.2982      1.00000
      4      -4.4620      1.00000
      5      -1.9567      1.00000
      6       0.7160      1.00000
      7       3.7618     -0.00100
      8       5.0254     -0.00000
      9       6.0100     -0.00000
     10       6.7026     -0.00000
     11       7.1854     -0.00000
     12       7.3429     -0.00000
     13       8.7937      0.00000
     14       9.7178      0.00000
     15       9.9613      0.00000
     16      10.8744      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9163      1.00000
      2      -5.9150      1.00000
      3      -4.5465      1.00000
      4      -2.7163      1.00000
      5      -0.2745      1.00000
      6       1.1987      1.00000
      7       2.1233      1.00000
      8       2.8842      1.01239
      9       3.8005     -0.00040
     10       5.4595     -0.00000
     11       5.7210     -0.00000
     12       7.7261     -0.00000
     13       8.1888     -0.00000
     14       8.6786     -0.00000
     15       9.9682      0.00000
     16      10.9883      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9163      1.00000
      2      -5.9150      1.00000
      3      -4.5465      1.00000
      4      -2.7163      1.00000
      5      -0.2745      1.00000
      6       1.1987      1.00000
      7       2.1233      1.00000
      8       2.8842      1.01239
      9       3.8005     -0.00040
     10       5.4595     -0.00000
     11       5.7210     -0.00000
     12       7.7261     -0.00000
     13       8.1888     -0.00000
     14       8.6786     -0.00000
     15       9.9671      0.00000
     16      10.9595      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9163      1.00000
      2      -5.9150      1.00000
      3      -4.5465      1.00000
      4      -2.7163      1.00000
      5      -0.2745      1.00000
      6       1.1987      1.00000
      7       2.1233      1.00000
      8       2.8842      1.01239
      9       3.8005     -0.00040
     10       5.4595     -0.00000
     11       5.7210     -0.00000
     12       7.7261     -0.00000
     13       8.1888     -0.00000
     14       8.6786     -0.00000
     15       9.9666      0.00000
     16      10.9080      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6749      1.00000
      2      -3.6687      1.00000
      3      -2.3139      1.00000
      4      -1.9429      1.00000
      5      -1.0366      1.00000
      6      -0.5261      1.00000
      7       0.5996      1.00000
      8       2.1816      1.00000
      9       2.5829      1.00001
     10       4.6671     -0.00000
     11       4.8729     -0.00000
     12       7.1615     -0.00000
     13       7.6505     -0.00000
     14       9.7829      0.00000
     15       9.9899      0.00000
     16      10.4978      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6749      1.00000
      2      -3.6687      1.00000
      3      -2.3139      1.00000
      4      -1.9429      1.00000
      5      -1.0366      1.00000
      6      -0.5261      1.00000
      7       0.5996      1.00000
      8       2.1816      1.00000
      9       2.5829      1.00001
     10       4.6671     -0.00000
     11       4.8729     -0.00000
     12       7.1615     -0.00000
     13       7.6505     -0.00000
     14       9.7822      0.00000
     15       9.9900      0.00000
     16      10.5034      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6749      1.00000
      2      -3.6687      1.00000
      3      -2.3139      1.00000
      4      -1.9429      1.00000
      5      -1.0366      1.00000
      6      -0.5261      1.00000
      7       0.5996      1.00000
      8       2.1816      1.00000
      9       2.5829      1.00001
     10       4.6671     -0.00000
     11       4.8729     -0.00000
     12       7.1615     -0.00000
     13       7.6505     -0.00000
     14       9.7824      0.00000
     15       9.9863      0.00000
     16      10.5031      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1420      1.00000
      2      -9.1522      1.00000
      3      -7.7978      1.00000
      4      -5.9674      1.00000
      5      -3.4777      1.00000
      6      -0.7549      1.00000
      7       2.5210      1.00000
      8       5.2998     -0.00000
      9       5.9723     -0.00000
     10       8.4856     -0.00000
     11       8.5494     -0.00000
     12      10.9760      0.00000
     13      11.0216      0.00000
     14      11.5653      0.00000
     15      11.7385      0.00000
     16      12.6153      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1420      1.00000
      2      -9.1522      1.00000
      3      -7.7978      1.00000
      4      -5.9674      1.00000
      5      -3.4777      1.00000
      6      -0.7549      1.00000
      7       2.5210      1.00000
      8       5.2998     -0.00000
      9       5.9723     -0.00000
     10       8.4856     -0.00000
     11       8.5494     -0.00000
     12      10.9760      0.00000
     13      11.0218      0.00000
     14      11.5660      0.00000
     15      11.7439      0.00000
     16      12.5897      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1420      1.00000
      2      -9.1522      1.00000
      3      -7.7978      1.00000
      4      -5.9674      1.00000
      5      -3.4777      1.00000
      6      -0.7549      1.00000
      7       2.5210      1.00000
      8       5.2998     -0.00000
      9       5.9723     -0.00000
     10       8.4856     -0.00000
     11       8.5493     -0.00000
     12      10.9760      0.00000
     13      11.0217      0.00000
     14      11.5663      0.00000
     15      11.7451      0.00000
     16      12.5999      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1507      1.00000
      2      -8.1578      1.00000
      3      -6.7984      1.00000
      4      -4.9635      1.00000
      5      -2.4607      1.00000
      6       0.2345      1.00000
      7       3.4462     -0.01971
      8       5.9945     -0.00000
      9       6.7188     -0.00000
     10       7.2860     -0.00000
     11       7.9590     -0.00000
     12       8.9620      0.00000
     13       9.1864      0.00000
     14       9.5880      0.00000
     15       9.8136      0.00000
     16      10.2844      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1507      1.00000
      2      -8.1578      1.00000
      3      -6.7984      1.00000
      4      -4.9635      1.00000
      5      -2.4607      1.00000
      6       0.2345      1.00000
      7       3.4462     -0.01971
      8       5.9945     -0.00000
      9       6.7188     -0.00000
     10       7.2860     -0.00000
     11       7.9590     -0.00000
     12       8.9620      0.00000
     13       9.1864      0.00000
     14       9.5882      0.00000
     15       9.8135      0.00000
     16      10.2854      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1507      1.00000
      2      -8.1578      1.00000
      3      -6.7984      1.00000
      4      -4.9635      1.00000
      5      -2.4607      1.00000
      6       0.2345      1.00000
      7       3.4462     -0.01971
      8       5.9945     -0.00000
      9       6.7188     -0.00000
     10       7.2860     -0.00000
     11       7.9590     -0.00000
     12       8.9620      0.00000
     13       9.1864      0.00000
     14       9.5880      0.00000
     15       9.8136      0.00000
     16      10.2867      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1507      1.00000
      2      -8.1578      1.00000
      3      -6.7984      1.00000
      4      -4.9635      1.00000
      5      -2.4607      1.00000
      6       0.2345      1.00000
      7       3.4462     -0.01971
      8       5.9945     -0.00000
      9       6.7188     -0.00000
     10       7.2860     -0.00000
     11       7.9590     -0.00000
     12       8.9620      0.00000
     13       9.1864      0.00000
     14       9.5880      0.00000
     15       9.8135      0.00000
     16      10.2841      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1507      1.00000
      2      -8.1578      1.00000
      3      -6.7984      1.00000
      4      -4.9635      1.00000
      5      -2.4607      1.00000
      6       0.2345      1.00000
      7       3.4462     -0.01971
      8       5.9945     -0.00000
      9       6.7188     -0.00000
     10       7.2860     -0.00000
     11       7.9590     -0.00000
     12       8.9620      0.00000
     13       9.1864      0.00000
     14       9.5881      0.00000
     15       9.8135      0.00000
     16      10.2888      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1507      1.00000
      2      -8.1578      1.00000
      3      -6.7984      1.00000
      4      -4.9635      1.00000
      5      -2.4607      1.00000
      6       0.2345      1.00000
      7       3.4462     -0.01971
      8       5.9945     -0.00000
      9       6.7188     -0.00000
     10       7.2860     -0.00000
     11       7.9590     -0.00000
     12       8.9620      0.00000
     13       9.1864      0.00000
     14       9.5880      0.00000
     15       9.8135      0.00000
     16      10.2843      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6617      1.00000
      2      -6.6636      1.00000
      3      -5.2973      1.00000
      4      -3.4618      1.00000
      5      -0.9654      1.00000
      6       1.6235      1.00000
      7       3.1846      0.77879
      8       4.2608     -0.00000
      9       5.1515     -0.00000
     10       5.6311     -0.00000
     11       7.1497     -0.00000
     12       7.4965     -0.00000
     13       8.0352     -0.00000
     14       8.4947     -0.00000
     15       9.0581      0.00000
     16       9.6579      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6617      1.00000
      2      -6.6636      1.00000
      3      -5.2973      1.00000
      4      -3.4618      1.00000
      5      -0.9654      1.00000
      6       1.6235      1.00000
      7       3.1846      0.77879
      8       4.2608     -0.00000
      9       5.1515     -0.00000
     10       5.6311     -0.00000
     11       7.1497     -0.00000
     12       7.4965     -0.00000
     13       8.0352     -0.00000
     14       8.4947     -0.00000
     15       9.0581      0.00000
     16       9.6574      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6617      1.00000
      2      -6.6636      1.00000
      3      -5.2973      1.00000
      4      -3.4618      1.00000
      5      -0.9654      1.00000
      6       1.6235      1.00000
      7       3.1846      0.77879
      8       4.2608     -0.00000
      9       5.1515     -0.00000
     10       5.6311     -0.00000
     11       7.1497     -0.00000
     12       7.4965     -0.00000
     13       8.0352     -0.00000
     14       8.4947     -0.00000
     15       9.0582      0.00000
     16       9.6575      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6617      1.00000
      2      -6.6636      1.00000
      3      -5.2973      1.00000
      4      -3.4618      1.00000
      5      -0.9654      1.00000
      6       1.6235      1.00000
      7       3.1846      0.77879
      8       4.2608     -0.00000
      9       5.1515     -0.00000
     10       5.6311     -0.00000
     11       7.1497     -0.00000
     12       7.4965     -0.00000
     13       8.0352     -0.00000
     14       8.4947     -0.00000
     15       9.0581      0.00000
     16       9.6575      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6617      1.00000
      2      -6.6636      1.00000
      3      -5.2973      1.00000
      4      -3.4618      1.00000
      5      -0.9654      1.00000
      6       1.6235      1.00000
      7       3.1846      0.77879
      8       4.2608     -0.00000
      9       5.1515     -0.00000
     10       5.6311     -0.00000
     11       7.1497     -0.00000
     12       7.4965     -0.00000
     13       8.0352     -0.00000
     14       8.4947     -0.00000
     15       9.0581      0.00000
     16       9.6588      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6617      1.00000
      2      -6.6636      1.00000
      3      -5.2973      1.00000
      4      -3.4618      1.00000
      5      -0.9654      1.00000
      6       1.6235      1.00000
      7       3.1846      0.77879
      8       4.2608     -0.00000
      9       5.1515     -0.00000
     10       5.6311     -0.00000
     11       7.1497     -0.00000
     12       7.4965     -0.00000
     13       8.0352     -0.00000
     14       8.4947     -0.00000
     15       9.0581      0.00000
     16       9.6615      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6710      1.00000
      2      -4.6664      1.00000
      3      -3.2983      1.00000
      4      -1.4992      1.00000
      5      -0.2518      1.00000
      6       0.5035      1.00000
      7       1.3515      1.00000
      8       2.4390      1.00000
      9       3.7918     -0.00049
     10       4.0848     -0.00000
     11       6.2534     -0.00000
     12       6.7236     -0.00000
     13       7.7199     -0.00000
     14       8.4727     -0.00000
     15       8.9721      0.00000
     16       9.6598      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6710      1.00000
      2      -4.6664      1.00000
      3      -3.2983      1.00000
      4      -1.4992      1.00000
      5      -0.2518      1.00000
      6       0.5035      1.00000
      7       1.3515      1.00000
      8       2.4390      1.00000
      9       3.7918     -0.00049
     10       4.0848     -0.00000
     11       6.2534     -0.00000
     12       6.7236     -0.00000
     13       7.7199     -0.00000
     14       8.4672     -0.00000
     15       9.1057      0.00000
     16       9.7113      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6710      1.00000
      2      -4.6664      1.00000
      3      -3.2983      1.00000
      4      -1.4992      1.00000
      5      -0.2518      1.00000
      6       0.5035      1.00000
      7       1.3515      1.00000
      8       2.4390      1.00000
      9       3.7918     -0.00049
     10       4.0848     -0.00000
     11       6.2534     -0.00000
     12       6.7236     -0.00000
     13       7.7200     -0.00000
     14       8.4670     -0.00000
     15       8.9627      0.00000
     16       9.3995      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6710      1.00000
      2      -4.6664      1.00000
      3      -3.2983      1.00000
      4      -1.4992      1.00000
      5      -0.2518      1.00000
      6       0.5035      1.00000
      7       1.3515      1.00000
      8       2.4390      1.00000
      9       3.7918     -0.00049
     10       4.0848     -0.00000
     11       6.2534     -0.00000
     12       6.7236     -0.00000
     13       7.7199     -0.00000
     14       8.4684     -0.00000
     15       8.9627      0.00000
     16       9.5700      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6710      1.00000
      2      -4.6664      1.00000
      3      -3.2983      1.00000
      4      -1.4992      1.00000
      5      -0.2518      1.00000
      6       0.5035      1.00000
      7       1.3515      1.00000
      8       2.4390      1.00000
      9       3.7918     -0.00049
     10       4.0848     -0.00000
     11       6.2534     -0.00000
     12       6.7236     -0.00000
     13       7.7199     -0.00000
     14       8.4685     -0.00000
     15       8.9734      0.00000
     16       9.4840      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6710      1.00000
      2      -4.6664      1.00000
      3      -3.2983      1.00000
      4      -1.4992      1.00000
      5      -0.2518      1.00000
      6       0.5035      1.00000
      7       1.3515      1.00000
      8       2.4390      1.00000
      9       3.7918     -0.00049
     10       4.0848     -0.00000
     11       6.2534     -0.00000
     12       6.7236     -0.00000
     13       7.7199     -0.00000
     14       8.4670     -0.00000
     15       8.9627      0.00000
     16       9.3864      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1909      1.00000
      2      -3.1676      1.00000
      3      -2.1854      1.00000
      4      -2.1778      1.00000
      5      -1.0542      1.00000
      6      -0.6660      1.00000
      7       0.8150      1.00000
      8       1.5740      1.00000
      9       3.5905     -0.01961
     10       3.7444     -0.00147
     11       5.8274     -0.00000
     12       6.2199     -0.00000
     13       7.3800     -0.00000
     14       8.2042     -0.00000
     15       9.0388      0.00000
     16       9.3177      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1909      1.00000
      2      -3.1676      1.00000
      3      -2.1854      1.00000
      4      -2.1778      1.00000
      5      -1.0542      1.00000
      6      -0.6660      1.00000
      7       0.8150      1.00000
      8       1.5740      1.00000
      9       3.5905     -0.01961
     10       3.7444     -0.00147
     11       5.8274     -0.00000
     12       6.2199     -0.00000
     13       7.3800     -0.00000
     14       8.2043     -0.00000
     15       9.0384      0.00000
     16       9.3060      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1909      1.00000
      2      -3.1676      1.00000
      3      -2.1854      1.00000
      4      -2.1778      1.00000
      5      -1.0542      1.00000
      6      -0.6660      1.00000
      7       0.8150      1.00000
      8       1.5740      1.00000
      9       3.5905     -0.01961
     10       3.7444     -0.00147
     11       5.8274     -0.00000
     12       6.2199     -0.00000
     13       7.3800     -0.00000
     14       8.2043     -0.00000
     15       9.0385      0.00000
     16       9.3094      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9099      1.00000
      2      -6.9129      1.00000
      3      -5.5477      1.00000
      4      -3.7118      1.00000
      5      -1.2086      1.00000
      6       1.4334      1.00000
      7       4.3351     -0.00000
      8       5.4672     -0.00000
      9       5.8709     -0.00000
     10       6.5272     -0.00000
     11       6.8431     -0.00000
     12       7.3028     -0.00000
     13       7.7893     -0.00000
     14       7.8868     -0.00000
     15       8.0384     -0.00000
     16       9.4272      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9099      1.00000
      2      -6.9129      1.00000
      3      -5.5477      1.00000
      4      -3.7118      1.00000
      5      -1.2086      1.00000
      6       1.4334      1.00000
      7       4.3351     -0.00000
      8       5.4672     -0.00000
      9       5.8709     -0.00000
     10       6.5272     -0.00000
     11       6.8431     -0.00000
     12       7.3028     -0.00000
     13       7.7893     -0.00000
     14       7.8868     -0.00000
     15       8.0384     -0.00000
     16       9.5284      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9099      1.00000
      2      -6.9129      1.00000
      3      -5.5477      1.00000
      4      -3.7118      1.00000
      5      -1.2086      1.00000
      6       1.4334      1.00000
      7       4.3351     -0.00000
      8       5.4672     -0.00000
      9       5.8709     -0.00000
     10       6.5272     -0.00000
     11       6.8431     -0.00000
     12       7.3028     -0.00000
     13       7.7893     -0.00000
     14       7.8868     -0.00000
     15       8.0384     -0.00000
     16       9.4391      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1682      1.00000
      2      -5.1661      1.00000
      3      -3.7961      1.00000
      4      -1.9751      1.00000
      5       0.4399      1.00000
      6       1.9260      1.00000
      7       2.7995      1.00293
      8       3.5414     -0.03061
      9       4.4607     -0.00000
     10       4.6177     -0.00000
     11       5.5258     -0.00000
     12       6.0685     -0.00000
     13       6.6664     -0.00000
     14       7.1788     -0.00000
     15       8.4690     -0.00000
     16       8.8535      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1682      1.00000
      2      -5.1661      1.00000
      3      -3.7961      1.00000
      4      -1.9751      1.00000
      5       0.4399      1.00000
      6       1.9260      1.00000
      7       2.7995      1.00293
      8       3.5414     -0.03061
      9       4.4607     -0.00000
     10       4.6177     -0.00000
     11       5.5258     -0.00000
     12       6.0685     -0.00000
     13       6.6664     -0.00000
     14       7.1788     -0.00000
     15       8.4610     -0.00000
     16       8.8403      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1682      1.00000
      2      -5.1661      1.00000
      3      -3.7961      1.00000
      4      -1.9751      1.00000
      5       0.4399      1.00000
      6       1.9260      1.00000
      7       2.7995      1.00293
      8       3.5414     -0.03061
      9       4.4607     -0.00000
     10       4.6177     -0.00000
     11       5.5258     -0.00000
     12       6.0685     -0.00000
     13       6.6664     -0.00000
     14       7.1788     -0.00000
     15       8.4537     -0.00000
     16       8.8187      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1682      1.00000
      2      -5.1661      1.00000
      3      -3.7961      1.00000
      4      -1.9751      1.00000
      5       0.4399      1.00000
      6       1.9260      1.00000
      7       2.7995      1.00293
      8       3.5414     -0.03061
      9       4.4607     -0.00000
     10       4.6177     -0.00000
     11       5.5258     -0.00000
     12       6.0685     -0.00000
     13       6.6664     -0.00000
     14       7.1788     -0.00000
     15       8.4602     -0.00000
     16       8.8332      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1682      1.00000
      2      -5.1661      1.00000
      3      -3.7961      1.00000
      4      -1.9751      1.00000
      5       0.4399      1.00000
      6       1.9260      1.00000
      7       2.7995      1.00293
      8       3.5414     -0.03061
      9       4.4607     -0.00000
     10       4.6177     -0.00000
     11       5.5258     -0.00000
     12       6.0685     -0.00000
     13       6.6664     -0.00000
     14       7.1788     -0.00000
     15       8.4554     -0.00000
     16       8.8623      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1682      1.00000
      2      -5.1661      1.00000
      3      -3.7961      1.00000
      4      -1.9751      1.00000
      5       0.4399      1.00000
      6       1.9260      1.00000
      7       2.7995      1.00293
      8       3.5414     -0.03061
      9       4.4607     -0.00000
     10       4.6177     -0.00000
     11       5.5258     -0.00000
     12       6.0685     -0.00000
     13       6.6664     -0.00000
     14       7.1788     -0.00000
     15       8.5539     -0.00000
     16       9.1037      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9224      1.00000
      2      -2.9208      1.00000
      3      -1.5717      1.00000
      4      -1.1905      1.00000
      5      -0.3046      1.00000
      6       0.1921      1.00000
      7       1.3261      1.00000
      8       2.8084      1.00349
      9       3.1743      0.81359
     10       4.0913     -0.00000
     11       4.8520     -0.00000
     12       5.6138     -0.00000
     13       5.9087     -0.00000
     14       6.8025     -0.00000
     15       7.9212     -0.00000
     16       8.2912     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9224      1.00000
      2      -2.9208      1.00000
      3      -1.5717      1.00000
      4      -1.1905      1.00000
      5      -0.3046      1.00000
      6       0.1921      1.00000
      7       1.3261      1.00000
      8       2.8084      1.00349
      9       3.1743      0.81360
     10       4.0913     -0.00000
     11       4.8520     -0.00000
     12       5.6138     -0.00000
     13       5.9087     -0.00000
     14       6.8025     -0.00000
     15       7.9205     -0.00000
     16       8.3584     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9224      1.00000
      2      -2.9208      1.00000
      3      -1.5717      1.00000
      4      -1.1905      1.00000
      5      -0.3046      1.00000
      6       0.1921      1.00000
      7       1.3261      1.00000
      8       2.8084      1.00349
      9       3.1743      0.81361
     10       4.0913     -0.00000
     11       4.8520     -0.00000
     12       5.6138     -0.00000
     13       5.9087     -0.00000
     14       6.8025     -0.00000
     15       7.9194     -0.00000
     16       8.3984     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9224      1.00000
      2      -2.9208      1.00000
      3      -1.5717      1.00000
      4      -1.1905      1.00000
      5      -0.3046      1.00000
      6       0.1921      1.00000
      7       1.3261      1.00000
      8       2.8084      1.00349
      9       3.1743      0.81359
     10       4.0913     -0.00000
     11       4.8520     -0.00000
     12       5.6138     -0.00000
     13       5.9087     -0.00000
     14       6.8025     -0.00000
     15       7.9201     -0.00000
     16       8.3229     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9224      1.00000
      2      -2.9208      1.00000
      3      -1.5717      1.00000
      4      -1.1905      1.00000
      5      -0.3046      1.00000
      6       0.1921      1.00000
      7       1.3261      1.00000
      8       2.8084      1.00349
      9       3.1743      0.81361
     10       4.0913     -0.00000
     11       4.8520     -0.00000
     12       5.6138     -0.00000
     13       5.9087     -0.00000
     14       6.8025     -0.00000
     15       7.9230     -0.00000
     16       8.2728     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9224      1.00000
      2      -2.9208      1.00000
      3      -1.5717      1.00000
      4      -1.1905      1.00000
      5      -0.3046      1.00000
      6       0.1921      1.00000
      7       1.3261      1.00000
      8       2.8084      1.00349
      9       3.1743      0.81360
     10       4.0913     -0.00000
     11       4.8520     -0.00000
     12       5.6138     -0.00000
     13       5.9087     -0.00000
     14       6.8025     -0.00000
     15       7.9207     -0.00000
     16       8.4233     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1701      1.00000
      2      -3.1688      1.00000
      3      -1.8076      1.00000
      4      -0.0660      1.00000
      5       1.2184      1.00000
      6       1.2323      1.00000
      7       1.7940      1.00000
      8       2.2078      1.00000
      9       2.9450      1.02531
     10       3.4646     -0.02920
     11       4.2188     -0.00000
     12       5.3034     -0.00000
     13       5.3489     -0.00000
     14       6.0095     -0.00000
     15       7.8765     -0.00000
     16       8.0044     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1701      1.00000
      2      -3.1688      1.00000
      3      -1.8076      1.00000
      4      -0.0660      1.00000
      5       1.2184      1.00000
      6       1.2323      1.00000
      7       1.7940      1.00000
      8       2.2078      1.00000
      9       2.9450      1.02531
     10       3.4646     -0.02920
     11       4.2188     -0.00000
     12       5.3034     -0.00000
     13       5.3489     -0.00000
     14       6.0095     -0.00000
     15       7.8799     -0.00000
     16       7.9131     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1701      1.00000
      2      -3.1688      1.00000
      3      -1.8076      1.00000
      4      -0.0660      1.00000
      5       1.2184      1.00000
      6       1.2323      1.00000
      7       1.7940      1.00000
      8       2.2078      1.00000
      9       2.9450      1.02531
     10       3.4646     -0.02920
     11       4.2188     -0.00000
     12       5.3034     -0.00000
     13       5.3489     -0.00000
     14       6.0095     -0.00000
     15       7.8865     -0.00000
     16       7.9187     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6905      1.00000
      2      -1.6639      1.00000
      3      -0.7249      1.00000
      4      -0.6751      1.00000
      5       0.3970      1.00000
      6       0.7579      1.00000
      7       1.0242      1.00000
      8       1.8049      1.00000
      9       2.3269      1.00000
     10       2.5915      1.00001
     11       3.9159     -0.00002
     12       5.1964     -0.00000
     13       5.4428     -0.00000
     14       5.5994     -0.00000
     15       7.3040     -0.00000
     16       7.6344     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6905      1.00000
      2      -1.6639      1.00000
      3      -0.7249      1.00000
      4      -0.6751      1.00000
      5       0.3970      1.00000
      6       0.7579      1.00000
      7       1.0242      1.00000
      8       1.8049      1.00000
      9       2.3269      1.00000
     10       2.5915      1.00001
     11       3.9159     -0.00002
     12       5.1964     -0.00000
     13       5.4428     -0.00000
     14       5.5994     -0.00000
     15       7.3060     -0.00000
     16       7.6879     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6905      1.00000
      2      -1.6639      1.00000
      3      -0.7249      1.00000
      4      -0.6751      1.00000
      5       0.3970      1.00000
      6       0.7579      1.00000
      7       1.0242      1.00000
      8       1.8049      1.00000
      9       2.3269      1.00000
     10       2.5915      1.00001
     11       3.9159     -0.00002
     12       5.1964     -0.00000
     13       5.4428     -0.00000
     14       5.5994     -0.00000
     15       7.3041     -0.00000
     16       7.6633     -0.00000
 Fermi energy:         3.2553680986

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8850      1.00000
      2      -9.8974      1.00000
      3      -8.5468      1.00000
      4      -6.7211      1.00000
      5      -4.2461      1.00000
      6      -1.5055      1.00000
      7       1.7713      1.00000
      8       4.6556     -0.00000
      9       5.3526     -0.00000
     10       7.9066     -0.00000
     11       7.9993     -0.00000
     12      11.8834      0.00000
     13      12.2030      0.00000
     14      16.0644      0.00000
     15      16.1317      0.00000
     16      16.3471      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6373      1.00000
      2      -9.6491      1.00000
      3      -8.2972      1.00000
      4      -6.4698      1.00000
      5      -3.9895      1.00000
      6      -1.2548      1.00000
      7       2.0255      1.00000
      8       4.8739     -0.00000
      9       5.5603     -0.00000
     10       8.1061     -0.00000
     11       8.1951     -0.00000
     12      12.0226      0.00000
     13      12.2996      0.00000
     14      12.8307      0.00000
     15      13.6374      0.00000
     16      14.2992      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6373      1.00000
      2      -9.6491      1.00000
      3      -8.2972      1.00000
      4      -6.4698      1.00000
      5      -3.9895      1.00000
      6      -1.2548      1.00000
      7       2.0255      1.00000
      8       4.8739     -0.00000
      9       5.5603     -0.00000
     10       8.1061     -0.00000
     11       8.1951     -0.00000
     12      12.0226      0.00000
     13      12.2996      0.00000
     14      12.8307      0.00000
     15      13.6372      0.00000
     16      14.1973      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6373      1.00000
      2      -9.6491      1.00000
      3      -8.2972      1.00000
      4      -6.4698      1.00000
      5      -3.9895      1.00000
      6      -1.2548      1.00000
      7       2.0255      1.00000
      8       4.8739     -0.00000
      9       5.5603     -0.00000
     10       8.1061     -0.00000
     11       8.1951     -0.00000
     12      12.0226      0.00000
     13      12.2996      0.00000
     14      12.8307      0.00000
     15      13.6372      0.00000
     16      14.2228      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8942      1.00000
      2      -8.9037      1.00000
      3      -7.5480      1.00000
      4      -5.7163      1.00000
      5      -3.2225      1.00000
      6      -0.5062      1.00000
      7       2.7606      1.00130
      8       5.5000     -0.00000
      9       6.1741     -0.00000
     10       8.3850     -0.00000
     11       8.7416      0.00000
     12       9.2821      0.00000
     13       9.7620      0.00000
     14      10.8343      0.00000
     15      12.2747      0.00000
     16      12.6513      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8942      1.00000
      2      -8.9037      1.00000
      3      -7.5480      1.00000
      4      -5.7163      1.00000
      5      -3.2225      1.00000
      6      -0.5062      1.00000
      7       2.7606      1.00130
      8       5.5000     -0.00000
      9       6.1741     -0.00000
     10       8.3850     -0.00000
     11       8.7416      0.00000
     12       9.2821      0.00000
     13       9.7620      0.00000
     14      10.8343      0.00000
     15      12.2716      0.00000
     16      12.6247      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8942      1.00000
      2      -8.9037      1.00000
      3      -7.5480      1.00000
      4      -5.7163      1.00000
      5      -3.2225      1.00000
      6      -0.5062      1.00000
      7       2.7606      1.00130
      8       5.5000     -0.00000
      9       6.1741     -0.00000
     10       8.3850     -0.00000
     11       8.7416      0.00000
     12       9.2821      0.00000
     13       9.7620      0.00000
     14      10.8343      0.00000
     15      12.2715      0.00000
     16      12.6240      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6548      1.00000
      2      -7.6601      1.00000
      3      -6.2982      1.00000
      4      -4.4620      1.00000
      5      -1.9567      1.00000
      6       0.7160      1.00000
      7       3.7618     -0.00100
      8       5.0254     -0.00000
      9       6.0100     -0.00000
     10       6.7026     -0.00000
     11       7.1854     -0.00000
     12       7.3429     -0.00000
     13       8.7937      0.00000
     14       9.7178      0.00000
     15       9.9613      0.00000
     16      10.8748      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6548      1.00000
      2      -7.6601      1.00000
      3      -6.2982      1.00000
      4      -4.4620      1.00000
      5      -1.9567      1.00000
      6       0.7160      1.00000
      7       3.7618     -0.00100
      8       5.0254     -0.00000
      9       6.0100     -0.00000
     10       6.7026     -0.00000
     11       7.1854     -0.00000
     12       7.3429     -0.00000
     13       8.7937      0.00000
     14       9.7178      0.00000
     15       9.9613      0.00000
     16      10.8742      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6548      1.00000
      2      -7.6601      1.00000
      3      -6.2982      1.00000
      4      -4.4620      1.00000
      5      -1.9567      1.00000
      6       0.7160      1.00000
      7       3.7618     -0.00100
      8       5.0254     -0.00000
      9       6.0100     -0.00000
     10       6.7026     -0.00000
     11       7.1854     -0.00000
     12       7.3429     -0.00000
     13       8.7937      0.00000
     14       9.7178      0.00000
     15       9.9613      0.00000
     16      10.8744      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9163      1.00000
      2      -5.9150      1.00000
      3      -4.5465      1.00000
      4      -2.7163      1.00000
      5      -0.2745      1.00000
      6       1.1987      1.00000
      7       2.1233      1.00000
      8       2.8842      1.01239
      9       3.8005     -0.00040
     10       5.4595     -0.00000
     11       5.7210     -0.00000
     12       7.7261     -0.00000
     13       8.1888     -0.00000
     14       8.6786     -0.00000
     15       9.9666      0.00000
     16      10.9086      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9163      1.00000
      2      -5.9150      1.00000
      3      -4.5465      1.00000
      4      -2.7163      1.00000
      5      -0.2745      1.00000
      6       1.1987      1.00000
      7       2.1233      1.00000
      8       2.8842      1.01239
      9       3.8005     -0.00040
     10       5.4595     -0.00000
     11       5.7210     -0.00000
     12       7.7261     -0.00000
     13       8.1888     -0.00000
     14       8.6786     -0.00000
     15       9.9667      0.00000
     16      10.9212      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9163      1.00000
      2      -5.9150      1.00000
      3      -4.5465      1.00000
      4      -2.7163      1.00000
      5      -0.2745      1.00000
      6       1.1987      1.00000
      7       2.1233      1.00000
      8       2.8842      1.01239
      9       3.8005     -0.00040
     10       5.4595     -0.00000
     11       5.7210     -0.00000
     12       7.7261     -0.00000
     13       8.1888     -0.00000
     14       8.6786     -0.00000
     15       9.9667      0.00000
     16      10.9411      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6749      1.00000
      2      -3.6687      1.00000
      3      -2.3139      1.00000
      4      -1.9429      1.00000
      5      -1.0366      1.00000
      6      -0.5261      1.00000
      7       0.5996      1.00000
      8       2.1816      1.00000
      9       2.5829      1.00001
     10       4.6671     -0.00000
     11       4.8729     -0.00000
     12       7.1615     -0.00000
     13       7.6505     -0.00000
     14       9.7822      0.00000
     15       9.9904      0.00000
     16      10.4983      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6749      1.00000
      2      -3.6687      1.00000
      3      -2.3139      1.00000
      4      -1.9429      1.00000
      5      -1.0366      1.00000
      6      -0.5261      1.00000
      7       0.5996      1.00000
      8       2.1816      1.00000
      9       2.5829      1.00001
     10       4.6671     -0.00000
     11       4.8729     -0.00000
     12       7.1615     -0.00000
     13       7.6505     -0.00000
     14       9.7881      0.00000
     15      10.0013      0.00000
     16      10.4569      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6749      1.00000
      2      -3.6687      1.00000
      3      -2.3139      1.00000
      4      -1.9429      1.00000
      5      -1.0366      1.00000
      6      -0.5261      1.00000
      7       0.5996      1.00000
      8       2.1816      1.00000
      9       2.5829      1.00001
     10       4.6671     -0.00000
     11       4.8729     -0.00000
     12       7.1615     -0.00000
     13       7.6505     -0.00000
     14       9.7826      0.00000
     15       9.9875      0.00000
     16      10.4999      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1420      1.00000
      2      -9.1522      1.00000
      3      -7.7978      1.00000
      4      -5.9674      1.00000
      5      -3.4777      1.00000
      6      -0.7549      1.00000
      7       2.5210      1.00000
      8       5.2998     -0.00000
      9       5.9723     -0.00000
     10       8.4856     -0.00000
     11       8.5493     -0.00000
     12      10.9760      0.00000
     13      11.0219      0.00000
     14      11.5664      0.00000
     15      11.7428      0.00000
     16      12.5825      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1420      1.00000
      2      -9.1522      1.00000
      3      -7.7978      1.00000
      4      -5.9674      1.00000
      5      -3.4777      1.00000
      6      -0.7549      1.00000
      7       2.5210      1.00000
      8       5.2998     -0.00000
      9       5.9723     -0.00000
     10       8.4856     -0.00000
     11       8.5493     -0.00000
     12      10.9760      0.00000
     13      11.0217      0.00000
     14      11.5663      0.00000
     15      11.7378      0.00000
     16      12.5887      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1420      1.00000
      2      -9.1522      1.00000
      3      -7.7978      1.00000
      4      -5.9674      1.00000
      5      -3.4777      1.00000
      6      -0.7549      1.00000
      7       2.5210      1.00000
      8       5.2998     -0.00000
      9       5.9723     -0.00000
     10       8.4856     -0.00000
     11       8.5493     -0.00000
     12      10.9760      0.00000
     13      11.0217      0.00000
     14      11.5660      0.00000
     15      11.7410      0.00000
     16      12.5721      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1507      1.00000
      2      -8.1578      1.00000
      3      -6.7984      1.00000
      4      -4.9635      1.00000
      5      -2.4607      1.00000
      6       0.2345      1.00000
      7       3.4462     -0.01971
      8       5.9945     -0.00000
      9       6.7188     -0.00000
     10       7.2860     -0.00000
     11       7.9590     -0.00000
     12       8.9620      0.00000
     13       9.1864      0.00000
     14       9.5880      0.00000
     15       9.8135      0.00000
     16      10.3006      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1507      1.00000
      2      -8.1578      1.00000
      3      -6.7984      1.00000
      4      -4.9635      1.00000
      5      -2.4607      1.00000
      6       0.2345      1.00000
      7       3.4462     -0.01971
      8       5.9945     -0.00000
      9       6.7188     -0.00000
     10       7.2860     -0.00000
     11       7.9590     -0.00000
     12       8.9620      0.00000
     13       9.1865      0.00000
     14       9.5880      0.00000
     15       9.8137      0.00000
     16      10.3004      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1507      1.00000
      2      -8.1578      1.00000
      3      -6.7984      1.00000
      4      -4.9635      1.00000
      5      -2.4607      1.00000
      6       0.2345      1.00000
      7       3.4462     -0.01971
      8       5.9945     -0.00000
      9       6.7188     -0.00000
     10       7.2860     -0.00000
     11       7.9590     -0.00000
     12       8.9620      0.00000
     13       9.1864      0.00000
     14       9.5880      0.00000
     15       9.8135      0.00000
     16      10.2881      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1507      1.00000
      2      -8.1578      1.00000
      3      -6.7984      1.00000
      4      -4.9635      1.00000
      5      -2.4607      1.00000
      6       0.2345      1.00000
      7       3.4462     -0.01971
      8       5.9945     -0.00000
      9       6.7188     -0.00000
     10       7.2860     -0.00000
     11       7.9590     -0.00000
     12       8.9620      0.00000
     13       9.1864      0.00000
     14       9.5880      0.00000
     15       9.8136      0.00000
     16      10.2851      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1507      1.00000
      2      -8.1578      1.00000
      3      -6.7984      1.00000
      4      -4.9635      1.00000
      5      -2.4607      1.00000
      6       0.2345      1.00000
      7       3.4462     -0.01971
      8       5.9945     -0.00000
      9       6.7188     -0.00000
     10       7.2860     -0.00000
     11       7.9590     -0.00000
     12       8.9620      0.00000
     13       9.1864      0.00000
     14       9.5880      0.00000
     15       9.8136      0.00000
     16      10.2842      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1507      1.00000
      2      -8.1578      1.00000
      3      -6.7984      1.00000
      4      -4.9635      1.00000
      5      -2.4607      1.00000
      6       0.2345      1.00000
      7       3.4462     -0.01971
      8       5.9945     -0.00000
      9       6.7188     -0.00000
     10       7.2860     -0.00000
     11       7.9590     -0.00000
     12       8.9620      0.00000
     13       9.1864      0.00000
     14       9.5880      0.00000
     15       9.8135      0.00000
     16      10.2851      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6617      1.00000
      2      -6.6636      1.00000
      3      -5.2973      1.00000
      4      -3.4619      1.00000
      5      -0.9654      1.00000
      6       1.6235      1.00000
      7       3.1846      0.77879
      8       4.2608     -0.00000
      9       5.1515     -0.00000
     10       5.6311     -0.00000
     11       7.1497     -0.00000
     12       7.4965     -0.00000
     13       8.0352     -0.00000
     14       8.4947     -0.00000
     15       9.0581      0.00000
     16       9.6578      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6617      1.00000
      2      -6.6636      1.00000
      3      -5.2973      1.00000
      4      -3.4619      1.00000
      5      -0.9654      1.00000
      6       1.6235      1.00000
      7       3.1846      0.77879
      8       4.2608     -0.00000
      9       5.1515     -0.00000
     10       5.6311     -0.00000
     11       7.1497     -0.00000
     12       7.4965     -0.00000
     13       8.0352     -0.00000
     14       8.4947     -0.00000
     15       9.0581      0.00000
     16       9.6638      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6617      1.00000
      2      -6.6636      1.00000
      3      -5.2973      1.00000
      4      -3.4619      1.00000
      5      -0.9654      1.00000
      6       1.6235      1.00000
      7       3.1846      0.77879
      8       4.2608     -0.00000
      9       5.1515     -0.00000
     10       5.6311     -0.00000
     11       7.1497     -0.00000
     12       7.4965     -0.00000
     13       8.0352     -0.00000
     14       8.4947     -0.00000
     15       9.0581      0.00000
     16       9.6575      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6617      1.00000
      2      -6.6636      1.00000
      3      -5.2973      1.00000
      4      -3.4619      1.00000
      5      -0.9654      1.00000
      6       1.6235      1.00000
      7       3.1846      0.77879
      8       4.2608     -0.00000
      9       5.1515     -0.00000
     10       5.6311     -0.00000
     11       7.1497     -0.00000
     12       7.4965     -0.00000
     13       8.0352     -0.00000
     14       8.4947     -0.00000
     15       9.0582      0.00000
     16       9.6582      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6617      1.00000
      2      -6.6636      1.00000
      3      -5.2973      1.00000
      4      -3.4619      1.00000
      5      -0.9654      1.00000
      6       1.6235      1.00000
      7       3.1846      0.77879
      8       4.2608     -0.00000
      9       5.1515     -0.00000
     10       5.6311     -0.00000
     11       7.1497     -0.00000
     12       7.4965     -0.00000
     13       8.0352     -0.00000
     14       8.4947     -0.00000
     15       9.0581      0.00000
     16       9.6576      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6617      1.00000
      2      -6.6636      1.00000
      3      -5.2973      1.00000
      4      -3.4619      1.00000
      5      -0.9654      1.00000
      6       1.6235      1.00000
      7       3.1846      0.77879
      8       4.2608     -0.00000
      9       5.1515     -0.00000
     10       5.6311     -0.00000
     11       7.1497     -0.00000
     12       7.4965     -0.00000
     13       8.0352     -0.00000
     14       8.4948     -0.00000
     15       9.0581      0.00000
     16       9.6592      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6710      1.00000
      2      -4.6664      1.00000
      3      -3.2983      1.00000
      4      -1.4992      1.00000
      5      -0.2518      1.00000
      6       0.5035      1.00000
      7       1.3515      1.00000
      8       2.4390      1.00000
      9       3.7918     -0.00049
     10       4.0848     -0.00000
     11       6.2534     -0.00000
     12       6.7236     -0.00000
     13       7.7199     -0.00000
     14       8.4672     -0.00000
     15       8.9655      0.00000
     16       9.4746      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6710      1.00000
      2      -4.6664      1.00000
      3      -3.2983      1.00000
      4      -1.4992      1.00000
      5      -0.2518      1.00000
      6       0.5035      1.00000
      7       1.3515      1.00000
      8       2.4390      1.00000
      9       3.7918     -0.00049
     10       4.0848     -0.00000
     11       6.2534     -0.00000
     12       6.7236     -0.00000
     13       7.7199     -0.00000
     14       8.4678     -0.00000
     15       8.9689      0.00000
     16       9.6818      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6710      1.00000
      2      -4.6664      1.00000
      3      -3.2983      1.00000
      4      -1.4992      1.00000
      5      -0.2518      1.00000
      6       0.5035      1.00000
      7       1.3515      1.00000
      8       2.4390      1.00000
      9       3.7918     -0.00049
     10       4.0848     -0.00000
     11       6.2534     -0.00000
     12       6.7236     -0.00000
     13       7.7199     -0.00000
     14       8.4670     -0.00000
     15       8.9628      0.00000
     16       9.3918      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6710      1.00000
      2      -4.6664      1.00000
      3      -3.2983      1.00000
      4      -1.4992      1.00000
      5      -0.2518      1.00000
      6       0.5035      1.00000
      7       1.3515      1.00000
      8       2.4390      1.00000
      9       3.7918     -0.00049
     10       4.0848     -0.00000
     11       6.2534     -0.00000
     12       6.7236     -0.00000
     13       7.7199     -0.00000
     14       8.4670     -0.00000
     15       8.9631      0.00000
     16       9.3864      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6710      1.00000
      2      -4.6664      1.00000
      3      -3.2983      1.00000
      4      -1.4992      1.00000
      5      -0.2518      1.00000
      6       0.5035      1.00000
      7       1.3515      1.00000
      8       2.4390      1.00000
      9       3.7918     -0.00049
     10       4.0848     -0.00000
     11       6.2534     -0.00000
     12       6.7236     -0.00000
     13       7.7200     -0.00000
     14       8.4670     -0.00000
     15       8.9634      0.00000
     16       9.4560      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6710      1.00000
      2      -4.6664      1.00000
      3      -3.2983      1.00000
      4      -1.4992      1.00000
      5      -0.2518      1.00000
      6       0.5035      1.00000
      7       1.3515      1.00000
      8       2.4390      1.00000
      9       3.7918     -0.00049
     10       4.0848     -0.00000
     11       6.2534     -0.00000
     12       6.7236     -0.00000
     13       7.7199     -0.00000
     14       8.4670     -0.00000
     15       8.9638      0.00000
     16       9.6507      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1909      1.00000
      2      -3.1676      1.00000
      3      -2.1854      1.00000
      4      -2.1778      1.00000
      5      -1.0542      1.00000
      6      -0.6660      1.00000
      7       0.8150      1.00000
      8       1.5740      1.00000
      9       3.5905     -0.01962
     10       3.7444     -0.00147
     11       5.8274     -0.00000
     12       6.2199     -0.00000
     13       7.3800     -0.00000
     14       8.2043     -0.00000
     15       9.0387      0.00000
     16       9.3076      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1909      1.00000
      2      -3.1676      1.00000
      3      -2.1854      1.00000
      4      -2.1778      1.00000
      5      -1.0542      1.00000
      6      -0.6660      1.00000
      7       0.8150      1.00000
      8       1.5740      1.00000
      9       3.5905     -0.01962
     10       3.7444     -0.00147
     11       5.8274     -0.00000
     12       6.2199     -0.00000
     13       7.3800     -0.00000
     14       8.2043     -0.00000
     15       9.0384      0.00000
     16       9.3066      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1909      1.00000
      2      -3.1676      1.00000
      3      -2.1854      1.00000
      4      -2.1778      1.00000
      5      -1.0542      1.00000
      6      -0.6660      1.00000
      7       0.8150      1.00000
      8       1.5740      1.00000
      9       3.5905     -0.01961
     10       3.7444     -0.00147
     11       5.8274     -0.00000
     12       6.2199     -0.00000
     13       7.3800     -0.00000
     14       8.2043     -0.00000
     15       9.0384      0.00000
     16       9.3057      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9099      1.00000
      2      -6.9129      1.00000
      3      -5.5477      1.00000
      4      -3.7118      1.00000
      5      -1.2086      1.00000
      6       1.4334      1.00000
      7       4.3351     -0.00000
      8       5.4672     -0.00000
      9       5.8709     -0.00000
     10       6.5272     -0.00000
     11       6.8431     -0.00000
     12       7.3028     -0.00000
     13       7.7893     -0.00000
     14       7.8868     -0.00000
     15       8.0384     -0.00000
     16       9.6912      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9099      1.00000
      2      -6.9129      1.00000
      3      -5.5477      1.00000
      4      -3.7118      1.00000
      5      -1.2086      1.00000
      6       1.4334      1.00000
      7       4.3351     -0.00000
      8       5.4672     -0.00000
      9       5.8709     -0.00000
     10       6.5272     -0.00000
     11       6.8431     -0.00000
     12       7.3028     -0.00000
     13       7.7893     -0.00000
     14       7.8868     -0.00000
     15       8.0384     -0.00000
     16       9.6610      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9099      1.00000
      2      -6.9129      1.00000
      3      -5.5477      1.00000
      4      -3.7118      1.00000
      5      -1.2086      1.00000
      6       1.4334      1.00000
      7       4.3351     -0.00000
      8       5.4672     -0.00000
      9       5.8709     -0.00000
     10       6.5272     -0.00000
     11       6.8431     -0.00000
     12       7.3028     -0.00000
     13       7.7893     -0.00000
     14       7.8868     -0.00000
     15       8.0384     -0.00000
     16       9.4526      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1682      1.00000
      2      -5.1661      1.00000
      3      -3.7961      1.00000
      4      -1.9751      1.00000
      5       0.4399      1.00000
      6       1.9260      1.00000
      7       2.7995      1.00293
      8       3.5414     -0.03061
      9       4.4607     -0.00000
     10       4.6177     -0.00000
     11       5.5258     -0.00000
     12       6.0685     -0.00000
     13       6.6664     -0.00000
     14       7.1788     -0.00000
     15       8.4534     -0.00000
     16       8.8278      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1682      1.00000
      2      -5.1661      1.00000
      3      -3.7961      1.00000
      4      -1.9751      1.00000
      5       0.4399      1.00000
      6       1.9260      1.00000
      7       2.7995      1.00293
      8       3.5414     -0.03061
      9       4.4607     -0.00000
     10       4.6177     -0.00000
     11       5.5257     -0.00000
     12       6.0685     -0.00000
     13       6.6664     -0.00000
     14       7.1788     -0.00000
     15       8.5103     -0.00000
     16       9.0909      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1682      1.00000
      2      -5.1661      1.00000
      3      -3.7961      1.00000
      4      -1.9751      1.00000
      5       0.4399      1.00000
      6       1.9260      1.00000
      7       2.7995      1.00293
      8       3.5414     -0.03061
      9       4.4607     -0.00000
     10       4.6177     -0.00000
     11       5.5258     -0.00000
     12       6.0685     -0.00000
     13       6.6664     -0.00000
     14       7.1788     -0.00000
     15       8.4764     -0.00000
     16       8.9010      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1682      1.00000
      2      -5.1661      1.00000
      3      -3.7961      1.00000
      4      -1.9751      1.00000
      5       0.4399      1.00000
      6       1.9260      1.00000
      7       2.7995      1.00293
      8       3.5414     -0.03061
      9       4.4607     -0.00000
     10       4.6177     -0.00000
     11       5.5258     -0.00000
     12       6.0685     -0.00000
     13       6.6664     -0.00000
     14       7.1788     -0.00000
     15       8.4527     -0.00000
     16       8.8250      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1682      1.00000
      2      -5.1661      1.00000
      3      -3.7961      1.00000
      4      -1.9751      1.00000
      5       0.4399      1.00000
      6       1.9260      1.00000
      7       2.7995      1.00293
      8       3.5414     -0.03061
      9       4.4607     -0.00000
     10       4.6177     -0.00000
     11       5.5258     -0.00000
     12       6.0685     -0.00000
     13       6.6664     -0.00000
     14       7.1788     -0.00000
     15       8.4557     -0.00000
     16       8.9921      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1682      1.00000
      2      -5.1661      1.00000
      3      -3.7961      1.00000
      4      -1.9751      1.00000
      5       0.4399      1.00000
      6       1.9260      1.00000
      7       2.7995      1.00293
      8       3.5414     -0.03061
      9       4.4607     -0.00000
     10       4.6177     -0.00000
     11       5.5257     -0.00000
     12       6.0685     -0.00000
     13       6.6664     -0.00000
     14       7.1788     -0.00000
     15       8.6414     -0.00000
     16       9.0917      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9224      1.00000
      2      -2.9208      1.00000
      3      -1.5717      1.00000
      4      -1.1906      1.00000
      5      -0.3046      1.00000
      6       0.1921      1.00000
      7       1.3261      1.00000
      8       2.8084      1.00349
      9       3.1743      0.81362
     10       4.0913     -0.00000
     11       4.8520     -0.00000
     12       5.6138     -0.00000
     13       5.9087     -0.00000
     14       6.8025     -0.00000
     15       7.9189     -0.00000
     16       8.2815     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9224      1.00000
      2      -2.9208      1.00000
      3      -1.5717      1.00000
      4      -1.1905      1.00000
      5      -0.3046      1.00000
      6       0.1921      1.00000
      7       1.3261      1.00000
      8       2.8084      1.00349
      9       3.1743      0.81362
     10       4.0913     -0.00000
     11       4.8520     -0.00000
     12       5.6138     -0.00000
     13       5.9087     -0.00000
     14       6.8025     -0.00000
     15       7.9188     -0.00000
     16       8.3297     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9224      1.00000
      2      -2.9208      1.00000
      3      -1.5717      1.00000
      4      -1.1906      1.00000
      5      -0.3046      1.00000
      6       0.1921      1.00000
      7       1.3261      1.00000
      8       2.8084      1.00349
      9       3.1743      0.81360
     10       4.0913     -0.00000
     11       4.8520     -0.00000
     12       5.6138     -0.00000
     13       5.9087     -0.00000
     14       6.8025     -0.00000
     15       7.9186     -0.00000
     16       8.2883     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9224      1.00000
      2      -2.9208      1.00000
      3      -1.5717      1.00000
      4      -1.1905      1.00000
      5      -0.3046      1.00000
      6       0.1921      1.00000
      7       1.3261      1.00000
      8       2.8084      1.00349
      9       3.1743      0.81362
     10       4.0913     -0.00000
     11       4.8520     -0.00000
     12       5.6138     -0.00000
     13       5.9087     -0.00000
     14       6.8025     -0.00000
     15       7.9195     -0.00000
     16       8.4373     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9224      1.00000
      2      -2.9208      1.00000
      3      -1.5717      1.00000
      4      -1.1906      1.00000
      5      -0.3046      1.00000
      6       0.1921      1.00000
      7       1.3261      1.00000
      8       2.8084      1.00349
      9       3.1743      0.81360
     10       4.0913     -0.00000
     11       4.8520     -0.00000
     12       5.6138     -0.00000
     13       5.9087     -0.00000
     14       6.8025     -0.00000
     15       7.9193     -0.00000
     16       8.3596     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9224      1.00000
      2      -2.9208      1.00000
      3      -1.5717      1.00000
      4      -1.1905      1.00000
      5      -0.3046      1.00000
      6       0.1921      1.00000
      7       1.3261      1.00000
      8       2.8084      1.00349
      9       3.1743      0.81362
     10       4.0913     -0.00000
     11       4.8520     -0.00000
     12       5.6138     -0.00000
     13       5.9087     -0.00000
     14       6.8025     -0.00000
     15       7.9255     -0.00000
     16       8.3526     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1701      1.00000
      2      -3.1688      1.00000
      3      -1.8076      1.00000
      4      -0.0660      1.00000
      5       1.2184      1.00000
      6       1.2323      1.00000
      7       1.7940      1.00000
      8       2.2078      1.00000
      9       2.9450      1.02531
     10       3.4646     -0.02920
     11       4.2188     -0.00000
     12       5.3034     -0.00000
     13       5.3489     -0.00000
     14       6.0095     -0.00000
     15       7.8835     -0.00000
     16       7.9369     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1701      1.00000
      2      -3.1688      1.00000
      3      -1.8076      1.00000
      4      -0.0660      1.00000
      5       1.2184      1.00000
      6       1.2323      1.00000
      7       1.7940      1.00000
      8       2.2078      1.00000
      9       2.9450      1.02531
     10       3.4646     -0.02920
     11       4.2188     -0.00000
     12       5.3034     -0.00000
     13       5.3489     -0.00000
     14       6.0095     -0.00000
     15       7.8693     -0.00000
     16       7.9144     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1701      1.00000
      2      -3.1688      1.00000
      3      -1.8076      1.00000
      4      -0.0660      1.00000
      5       1.2184      1.00000
      6       1.2323      1.00000
      7       1.7940      1.00000
      8       2.2078      1.00000
      9       2.9450      1.02531
     10       3.4646     -0.02920
     11       4.2188     -0.00000
     12       5.3034     -0.00000
     13       5.3489     -0.00000
     14       6.0095     -0.00000
     15       7.8824     -0.00000
     16       7.9227     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6905      1.00000
      2      -1.6639      1.00000
      3      -0.7249      1.00000
      4      -0.6751      1.00000
      5       0.3970      1.00000
      6       0.7579      1.00000
      7       1.0242      1.00000
      8       1.8049      1.00000
      9       2.3269      1.00000
     10       2.5915      1.00001
     11       3.9159     -0.00002
     12       5.1964     -0.00000
     13       5.4428     -0.00000
     14       5.5994     -0.00000
     15       7.3053     -0.00000
     16       7.6716     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6905      1.00000
      2      -1.6639      1.00000
      3      -0.7249      1.00000
      4      -0.6751      1.00000
      5       0.3970      1.00000
      6       0.7579      1.00000
      7       1.0242      1.00000
      8       1.8049      1.00000
      9       2.3269      1.00000
     10       2.5915      1.00001
     11       3.9159     -0.00002
     12       5.1964     -0.00000
     13       5.4428     -0.00000
     14       5.5994     -0.00000
     15       7.3048     -0.00000
     16       7.6352     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6905      1.00000
      2      -1.6639      1.00000
      3      -0.7249      1.00000
      4      -0.6751      1.00000
      5       0.3970      1.00000
      6       0.7579      1.00000
      7       1.0242      1.00000
      8       1.8049      1.00000
      9       2.3269      1.00000
     10       2.5915      1.00001
     11       3.9159     -0.00002
     12       5.1964     -0.00000
     13       5.4428     -0.00000
     14       5.5994     -0.00000
     15       7.3045     -0.00000
     16       7.6405     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.063  13.764   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.764  23.489   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.757   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.757
 pseudopotential strength for first ion, spin component:           2
  8.063  13.764   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.764  23.489   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.757  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.757
 total augmentation occupancy for first ion, spin component:           1
116.409 -62.172  -0.000  -0.150  -0.000   0.000  -0.011   0.000
-62.172  33.205   0.000   0.071   0.000  -0.000   0.007  -0.000
 -0.000   0.000   2.108  -0.000  -0.000  -0.327   0.000   0.000
 -0.150   0.071  -0.000   1.617   0.000   0.000  -0.249  -0.000
 -0.000   0.000  -0.000   0.000   2.108   0.000  -0.000  -0.327
  0.000  -0.000  -0.327   0.000   0.000   0.051  -0.000  -0.000
 -0.011   0.007   0.000  -0.249  -0.000  -0.000   0.038   0.000
  0.000  -0.000   0.000  -0.000  -0.327  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0009: real time      0.0009
    FORHF :  cpu time    198.9984: real time    199.7039
    FORNL :  cpu time      0.0796: real time      0.0798
    FORCOR:  cpu time      1.1809: real time      1.1838
    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
 -----------------------------------------------------------------------------------------------
   -.702E-05 -.260E-05 0.183E+03   0.466E-13 0.304E-13 -.182E+03   0.797E-05 0.320E-05 -.104E+01
   0.492E-05 -.351E-05 0.930E+02   0.468E-14 0.290E-14 -.930E+02   -.637E-05 0.452E-05 0.307E-01
   0.102E-05 0.982E-06 -.208E+00   -.144E-12 -.885E-13 0.214E+00   -.164E-06 -.595E-06 -.199E-02
   0.449E-05 0.590E-06 -.934E+02   0.138E-12 0.794E-13 0.934E+02   -.607E-05 -.106E-05 0.601E-01
   -.267E-05 0.343E-05 -.182E+03   -.414E-13 -.207E-13 0.181E+03   0.309E-05 -.389E-05 0.950E+00
 -----------------------------------------------------------------------------------------------
   0.205E-07 -.160E-05 0.118E-01   0.439E-14 0.346E-14 0.000E+00   -.153E-05 0.218E-05 -.252E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001      0.000001     -0.009761
      0.00000      0.00000      2.36666        -0.000001      0.000001      0.025153
      1.42873      0.82488      4.66622         0.000000     -0.000000      0.002619
      2.85746      1.64976      6.96579        -0.000001     -0.000000      0.011335
      0.00000      0.00000      9.35042         0.000001     -0.000001     -0.029346
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002      0.000001      0.009359


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89023244 eV

  energy  without entropy=      -13.89170732  energy(sigma->0) =      -13.89072406
 
 d Force = 0.3603952E-05[ 0.105E-05, 0.615E-05]  d Energy = 0.4697917E-05-0.109E-05
 d Force = 0.4912892E-01[ 0.491E-01, 0.491E-01]  d Ewald  = 0.4912892E-01 0.143E-09


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


    POTLOK:  cpu time      1.1906: real time      1.1935


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




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


    WAVPRE:  cpu time      0.0035: real time      0.0755
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0508: real time      0.0509
    POTLOK:  cpu time      1.1934: real time      1.1963
    EDDIAG:  cpu time    251.9323: real time    252.8657
    CHARGE:  cpu time      0.1116: real time      0.1120
 writing wavefunctions
     LOOP+:  cpu time   3750.5155: real time   3764.7601


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


    POTLOK:  cpu time      0.4179: real time      0.4193
    SETDIJ:  cpu time      0.7703: real time      0.7716
    TRIAL :  cpu time    251.3759: real time    252.3476
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1119: real time      0.1123
    --------------------------------------------
      LOOP:  cpu time    252.6825: real time    253.7231

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2562391E-03  (-0.1189566E-02)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0011469 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.53217433
  -Hartree energ DENC   =      -708.19235364
  -exchange      EXHF   =        33.32609832
  -V(xc)+E(xc)   XCENC  =       -83.53633166
  PAW double counting   =    101736.86092771  -101635.90769906
  entropy T*S    EENTRO =         0.00146349
  eigenvalues    EBANDS =       -34.55564075
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88996990 eV

  energy without entropy =      -13.89143339  energy(sigma->0) =      -13.89045773
  exchange ACFDT corr.  =        -0.00228128  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4198: real time      0.4211
    SETDIJ:  cpu time      0.7694: real time      0.7707
    TRIAL :  cpu time    252.2665: real time    253.1795
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1115: real time      0.1119
    --------------------------------------------
      LOOP:  cpu time    253.5697: real time    254.4858

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1566099E-03  (-0.1117906E-02)
 number of electron      15.0000000 magnetization      -0.0000007
 augmentation part       -0.0011463 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.53217433
  -Hartree energ DENC   =      -708.17407013
  -exchange      EXHF   =        33.32602752
  -V(xc)+E(xc)   XCENC  =       -83.53635006
  PAW double counting   =    101737.52842552  -101636.57520029
  entropy T*S    EENTRO =         0.00146670
  eigenvalues    EBANDS =       -34.57366792
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88981329 eV

  energy without entropy =      -13.89127999  energy(sigma->0) =      -13.89030219
  exchange ACFDT corr.  =        -0.00228327  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4200: real time      0.4214
    SETDIJ:  cpu time      0.7685: real time      0.7698
    TRIAL :  cpu time    251.8670: real time    252.7754
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1120: real time      0.1124
    --------------------------------------------
      LOOP:  cpu time    253.1700: real time    254.0814

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3739177E-03  (-0.1638270E-04)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0011458 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.53217433
  -Hartree energ DENC   =      -708.17952602
  -exchange      EXHF   =        33.32607173
  -V(xc)+E(xc)   XCENC  =       -83.53633670
  PAW double counting   =    101738.25000188  -101637.29677443
  entropy T*S    EENTRO =         0.00146705
  eigenvalues    EBANDS =       -34.56864893
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89018721 eV

  energy without entropy =      -13.89165425  energy(sigma->0) =      -13.89067622
  exchange ACFDT corr.  =        -0.00228219  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4213: real time      0.4228
    SETDIJ:  cpu time      0.7673: real time      0.7688
    TRIAL :  cpu time    252.1146: real time    253.0318
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1112: real time      0.1116
    --------------------------------------------
      LOOP:  cpu time    253.4170: real time    254.3376

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1487894E-04  (-0.1490060E-03)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0011454 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.53217433
  -Hartree energ DENC   =      -708.18503138
  -exchange      EXHF   =        33.32608891
  -V(xc)+E(xc)   XCENC  =       -83.53632932
  PAW double counting   =    101739.17599594  -101638.22276612
  entropy T*S    EENTRO =         0.00146541
  eigenvalues    EBANDS =       -34.56318575
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89020208 eV

  energy without entropy =      -13.89166750  energy(sigma->0) =      -13.89069056
  exchange ACFDT corr.  =        -0.00228216  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4208: real time      0.4222
    SETDIJ:  cpu time      0.7652: real time      0.7667
    TRIAL :  cpu time    253.5522: real time    254.4852
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1115: real time      0.1119
    --------------------------------------------
      LOOP:  cpu time    254.8524: real time    255.7886

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2777399E-04  (-0.1616759E-03)
 number of electron      15.0000000 magnetization      -0.0000005
 augmentation part       -0.0011448 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.53217433
  -Hartree energ DENC   =      -708.18502444
  -exchange      EXHF   =        33.32607379
  -V(xc)+E(xc)   XCENC  =       -83.53633213
  PAW double counting   =    101740.20619411  -101639.25297640
  entropy T*S    EENTRO =         0.00146657
  eigenvalues    EBANDS =       -34.56313323
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89017431 eV

  energy without entropy =      -13.89164088  energy(sigma->0) =      -13.89066317
  exchange ACFDT corr.  =        -0.00228278  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4204: real time      0.4217
    SETDIJ:  cpu time      0.7650: real time      0.7663
    TRIAL :  cpu time    254.0632: real time    255.0014
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1114: real time      0.1117
    --------------------------------------------
      LOOP:  cpu time    255.3625: real time    256.3038

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5138275E-04  (-0.5082359E-05)
 number of electron      15.0000000 magnetization      -0.0000005
 augmentation part       -0.0011443 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.53217433
  -Hartree energ DENC   =      -708.18612480
  -exchange      EXHF   =        33.32607860
  -V(xc)+E(xc)   XCENC  =       -83.53633149
  PAW double counting   =    101741.02007523  -101640.06684371
  entropy T*S    EENTRO =         0.00146591
  eigenvalues    EBANDS =       -34.56210466
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89022569 eV

  energy without entropy =      -13.89169161  energy(sigma->0) =      -13.89071433
  exchange ACFDT corr.  =        -0.00228248  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4201: real time      0.4215
    SETDIJ:  cpu time      0.7661: real time      0.7674
    TRIAL :  cpu time    254.5029: real time    255.4394
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1105: real time      0.1109
    --------------------------------------------
      LOOP:  cpu time    255.8022: real time    256.7417

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4263001E-05  (-0.1832696E-04)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0011438 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.53217433
  -Hartree energ DENC   =      -708.18292988
  -exchange      EXHF   =        33.32606291
  -V(xc)+E(xc)   XCENC  =       -83.53633672
  PAW double counting   =    101741.85266161  -101640.89942749
  entropy T*S    EENTRO =         0.00146505
  eigenvalues    EBANDS =       -34.56528488
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89022996 eV

  energy without entropy =      -13.89169500  energy(sigma->0) =      -13.89071831
  exchange ACFDT corr.  =        -0.00228272  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4207: real time      0.4221
    SETDIJ:  cpu time      0.7665: real time      0.7677
    TRIAL :  cpu time    254.7236: real time    255.6784
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1108: real time      0.1112
    --------------------------------------------
      LOOP:  cpu time    256.0242: real time    256.9821

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4615407E-05  (-0.2316398E-04)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0011434 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.53217433
  -Hartree energ DENC   =      -708.18101867
  -exchange      EXHF   =        33.32605064
  -V(xc)+E(xc)   XCENC  =       -83.53634034
  PAW double counting   =    101742.66730595  -101641.71408155
  entropy T*S    EENTRO =         0.00146573
  eigenvalues    EBANDS =       -34.56716501
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89022534 eV

  energy without entropy =      -13.89169107  energy(sigma->0) =      -13.89071392
  exchange ACFDT corr.  =        -0.00228302  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4209: real time      0.4223
    SETDIJ:  cpu time      0.7649: real time      0.7663
    TRIAL :  cpu time    253.2222: real time    254.1624
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    252.8256: real time    253.7447
    CHARGE:  cpu time      0.1102: real time      0.1105
    --------------------------------------------
      LOOP:  cpu time    507.3465: real time    509.2089

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6998922E-05  (-0.1132691E-05)
 number of electron      15.0000000 magnetization      -0.0000004
 augmentation part       -0.0011430 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.53217433
  -Hartree energ DENC   =      -708.18322788
  -exchange      EXHF   =        33.32606296
  -V(xc)+E(xc)   XCENC  =       -83.53633757
  PAW double counting   =    101743.33151089  -101642.37827696
  entropy T*S    EENTRO =         0.00146567
  eigenvalues    EBANDS =       -34.56498585
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89023234 eV

  energy without entropy =      -13.89169801  energy(sigma->0) =      -13.89072089
  exchange ACFDT corr.  =        -0.00228285  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9817


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.7990       2 -69.6901       3 -69.7490       4 -69.7063       5 -69.8262
 
 
 
 E-fermi :   3.2555     XC(G=0):  -5.1135     alpha+bet : -8.9779

 Fermi energy:         3.2554653441

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8844      1.00000
      2      -9.8976      1.00000
      3      -8.5471      1.00000
      4      -6.7209      1.00000
      5      -4.2460      1.00000
      6      -1.5054      1.00000
      7       1.7712      1.00000
      8       4.6557     -0.00000
      9       5.3526     -0.00000
     10       7.9066     -0.00000
     11       7.9993     -0.00000
     12      11.8834      0.00000
     13      12.2030      0.00000
     14      16.0569      0.00000
     15      16.1228      0.00000
     16      16.2037      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6368      1.00000
      2      -9.6493      1.00000
      3      -8.2975      1.00000
      4      -6.4696      1.00000
      5      -3.9894      1.00000
      6      -1.2547      1.00000
      7       2.0254      1.00000
      8       4.8740     -0.00000
      9       5.5603     -0.00000
     10       8.1061     -0.00000
     11       8.1951     -0.00000
     12      12.0226      0.00000
     13      12.2996      0.00000
     14      12.8312      0.00000
     15      13.6371      0.00000
     16      14.1775      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6368      1.00000
      2      -9.6493      1.00000
      3      -8.2975      1.00000
      4      -6.4696      1.00000
      5      -3.9894      1.00000
      6      -1.2547      1.00000
      7       2.0254      1.00000
      8       4.8740     -0.00000
      9       5.5603     -0.00000
     10       8.1061     -0.00000
     11       8.1951     -0.00000
     12      12.0226      0.00000
     13      12.2996      0.00000
     14      12.8312      0.00000
     15      13.6371      0.00000
     16      14.2019      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6368      1.00000
      2      -9.6493      1.00000
      3      -8.2975      1.00000
      4      -6.4696      1.00000
      5      -3.9894      1.00000
      6      -1.2547      1.00000
      7       2.0254      1.00000
      8       4.8740     -0.00000
      9       5.5603     -0.00000
     10       8.1061     -0.00000
     11       8.1951     -0.00000
     12      12.0226      0.00000
     13      12.2996      0.00000
     14      12.8312      0.00000
     15      13.6372      0.00000
     16      14.4247      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8937      1.00000
      2      -8.9039      1.00000
      3      -7.5483      1.00000
      4      -5.7161      1.00000
      5      -3.2224      1.00000
      6      -0.5061      1.00000
      7       2.7604      1.00129
      8       5.5001     -0.00000
      9       6.1741     -0.00000
     10       8.3852     -0.00000
     11       8.7417      0.00000
     12       9.2824      0.00000
     13       9.7619      0.00000
     14      10.8340      0.00000
     15      12.2732      0.00000
     16      12.6266      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8937      1.00000
      2      -8.9039      1.00000
      3      -7.5483      1.00000
      4      -5.7161      1.00000
      5      -3.2224      1.00000
      6      -0.5061      1.00000
      7       2.7604      1.00129
      8       5.5001     -0.00000
      9       6.1741     -0.00000
     10       8.3852     -0.00000
     11       8.7417      0.00000
     12       9.2824      0.00000
     13       9.7619      0.00000
     14      10.8340      0.00000
     15      12.4296      0.00000
     16      12.6308      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8937      1.00000
      2      -8.9039      1.00000
      3      -7.5483      1.00000
      4      -5.7161      1.00000
      5      -3.2224      1.00000
      6      -0.5061      1.00000
      7       2.7604      1.00129
      8       5.5001     -0.00000
      9       6.1741     -0.00000
     10       8.3852     -0.00000
     11       8.7417      0.00000
     12       9.2824      0.00000
     13       9.7619      0.00000
     14      10.8340      0.00000
     15      12.2718      0.00000
     16      12.6248      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6542      1.00000
      2      -7.6603      1.00000
      3      -6.2985      1.00000
      4      -4.4618      1.00000
      5      -1.9566      1.00000
      6       0.7161      1.00000
      7       3.7618     -0.00100
      8       5.0258     -0.00000
      9       6.0097     -0.00000
     10       6.7027     -0.00000
     11       7.1853     -0.00000
     12       7.3427     -0.00000
     13       8.7938      0.00000
     14       9.7179      0.00000
     15       9.9614      0.00000
     16      11.2017      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6542      1.00000
      2      -7.6603      1.00000
      3      -6.2985      1.00000
      4      -4.4618      1.00000
      5      -1.9566      1.00000
      6       0.7161      1.00000
      7       3.7618     -0.00100
      8       5.0258     -0.00000
      9       6.0097     -0.00000
     10       6.7027     -0.00000
     11       7.1853     -0.00000
     12       7.3427     -0.00000
     13       8.7938      0.00000
     14       9.7178      0.00000
     15       9.9613      0.00000
     16      10.8743      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6542      1.00000
      2      -7.6603      1.00000
      3      -6.2985      1.00000
      4      -4.4618      1.00000
      5      -1.9566      1.00000
      6       0.7161      1.00000
      7       3.7618     -0.00100
      8       5.0258     -0.00000
      9       6.0097     -0.00000
     10       6.7027     -0.00000
     11       7.1853     -0.00000
     12       7.3427     -0.00000
     13       8.7938      0.00000
     14       9.7178      0.00000
     15       9.9613      0.00000
     16      10.8744      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9157      1.00000
      2      -5.9152      1.00000
      3      -4.5468      1.00000
      4      -2.7162      1.00000
      5      -0.2744      1.00000
      6       1.1992      1.00000
      7       2.1232      1.00000
      8       2.8842      1.01235
      9       3.8002     -0.00040
     10       5.4597     -0.00000
     11       5.7209     -0.00000
     12       7.7262     -0.00000
     13       8.1889     -0.00000
     14       8.6786     -0.00000
     15       9.9677      0.00000
     16      10.9727      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9157      1.00000
      2      -5.9152      1.00000
      3      -4.5468      1.00000
      4      -2.7162      1.00000
      5      -0.2744      1.00000
      6       1.1992      1.00000
      7       2.1232      1.00000
      8       2.8842      1.01235
      9       3.8002     -0.00040
     10       5.4597     -0.00000
     11       5.7209     -0.00000
     12       7.7262     -0.00000
     13       8.1889     -0.00000
     14       8.6786     -0.00000
     15       9.9669      0.00000
     16      10.9524      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9157      1.00000
      2      -5.9152      1.00000
      3      -4.5468      1.00000
      4      -2.7162      1.00000
      5      -0.2744      1.00000
      6       1.1992      1.00000
      7       2.1232      1.00000
      8       2.8842      1.01235
      9       3.8002     -0.00040
     10       5.4597     -0.00000
     11       5.7209     -0.00000
     12       7.7262     -0.00000
     13       8.1889     -0.00000
     14       8.6786     -0.00000
     15       9.9667      0.00000
     16      10.9034      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6743      1.00000
      2      -3.6689      1.00000
      3      -2.3142      1.00000
      4      -1.9423      1.00000
      5      -1.0367      1.00000
      6      -0.5261      1.00000
      7       0.5994      1.00000
      8       2.1816      1.00000
      9       2.5830      1.00001
     10       4.6671     -0.00000
     11       4.8730     -0.00000
     12       7.1616     -0.00000
     13       7.6504     -0.00000
     14       9.7826      0.00000
     15       9.9890      0.00000
     16      10.4972      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6743      1.00000
      2      -3.6689      1.00000
      3      -2.3142      1.00000
      4      -1.9423      1.00000
      5      -1.0367      1.00000
      6      -0.5261      1.00000
      7       0.5994      1.00000
      8       2.1816      1.00000
      9       2.5830      1.00001
     10       4.6671     -0.00000
     11       4.8730     -0.00000
     12       7.1616     -0.00000
     13       7.6504     -0.00000
     14       9.7822      0.00000
     15       9.9891      0.00000
     16      10.5034      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6743      1.00000
      2      -3.6689      1.00000
      3      -2.3142      1.00000
      4      -1.9423      1.00000
      5      -1.0367      1.00000
      6      -0.5261      1.00000
      7       0.5994      1.00000
      8       2.1816      1.00000
      9       2.5830      1.00001
     10       4.6671     -0.00000
     11       4.8730     -0.00000
     12       7.1616     -0.00000
     13       7.6504     -0.00000
     14       9.7823      0.00000
     15       9.9864      0.00000
     16      10.5030      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1414      1.00000
      2      -9.1525      1.00000
      3      -7.7981      1.00000
      4      -5.9673      1.00000
      5      -3.4776      1.00000
      6      -0.7548      1.00000
      7       2.5209      1.00000
      8       5.2999     -0.00000
      9       5.9723     -0.00000
     10       8.4856     -0.00000
     11       8.5494     -0.00000
     12      10.9766      0.00000
     13      11.0222      0.00000
     14      11.5650      0.00000
     15      11.7378      0.00000
     16      12.6137      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1414      1.00000
      2      -9.1525      1.00000
      3      -7.7981      1.00000
      4      -5.9673      1.00000
      5      -3.4776      1.00000
      6      -0.7548      1.00000
      7       2.5209      1.00000
      8       5.2999     -0.00000
      9       5.9723     -0.00000
     10       8.4856     -0.00000
     11       8.5494     -0.00000
     12      10.9766      0.00000
     13      11.0222      0.00000
     14      11.5654      0.00000
     15      11.7406      0.00000
     16      12.5890      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1414      1.00000
      2      -9.1525      1.00000
      3      -7.7981      1.00000
      4      -5.9673      1.00000
      5      -3.4776      1.00000
      6      -0.7548      1.00000
      7       2.5209      1.00000
      8       5.2999     -0.00000
      9       5.9723     -0.00000
     10       8.4856     -0.00000
     11       8.5494     -0.00000
     12      10.9766      0.00000
     13      11.0222      0.00000
     14      11.5656      0.00000
     15      11.7424      0.00000
     16      12.5968      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1501      1.00000
      2      -8.1580      1.00000
      3      -6.7987      1.00000
      4      -4.9634      1.00000
      5      -2.4606      1.00000
      6       0.2346      1.00000
      7       3.4461     -0.01957
      8       5.9947     -0.00000
      9       6.7188     -0.00000
     10       7.2865     -0.00000
     11       7.9588     -0.00000
     12       8.9621      0.00000
     13       9.1863      0.00000
     14       9.5880      0.00000
     15       9.8137      0.00000
     16      10.2840      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1501      1.00000
      2      -8.1580      1.00000
      3      -6.7987      1.00000
      4      -4.9634      1.00000
      5      -2.4606      1.00000
      6       0.2346      1.00000
      7       3.4461     -0.01957
      8       5.9947     -0.00000
      9       6.7188     -0.00000
     10       7.2865     -0.00000
     11       7.9588     -0.00000
     12       8.9621      0.00000
     13       9.1863      0.00000
     14       9.5881      0.00000
     15       9.8137      0.00000
     16      10.2851      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1501      1.00000
      2      -8.1580      1.00000
      3      -6.7987      1.00000
      4      -4.9634      1.00000
      5      -2.4606      1.00000
      6       0.2346      1.00000
      7       3.4461     -0.01957
      8       5.9947     -0.00000
      9       6.7188     -0.00000
     10       7.2865     -0.00000
     11       7.9588     -0.00000
     12       8.9621      0.00000
     13       9.1863      0.00000
     14       9.5880      0.00000
     15       9.8138      0.00000
     16      10.2860      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1501      1.00000
      2      -8.1580      1.00000
      3      -6.7987      1.00000
      4      -4.9634      1.00000
      5      -2.4606      1.00000
      6       0.2346      1.00000
      7       3.4461     -0.01957
      8       5.9947     -0.00000
      9       6.7188     -0.00000
     10       7.2865     -0.00000
     11       7.9588     -0.00000
     12       8.9621      0.00000
     13       9.1863      0.00000
     14       9.5880      0.00000
     15       9.8138      0.00000
     16      10.2839      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1501      1.00000
      2      -8.1580      1.00000
      3      -6.7987      1.00000
      4      -4.9634      1.00000
      5      -2.4606      1.00000
      6       0.2346      1.00000
      7       3.4461     -0.01957
      8       5.9947     -0.00000
      9       6.7188     -0.00000
     10       7.2865     -0.00000
     11       7.9588     -0.00000
     12       8.9621      0.00000
     13       9.1863      0.00000
     14       9.5881      0.00000
     15       9.8137      0.00000
     16      10.2876      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1501      1.00000
      2      -8.1580      1.00000
      3      -6.7987      1.00000
      4      -4.9634      1.00000
      5      -2.4606      1.00000
      6       0.2346      1.00000
      7       3.4461     -0.01957
      8       5.9947     -0.00000
      9       6.7188     -0.00000
     10       7.2865     -0.00000
     11       7.9588     -0.00000
     12       8.9621      0.00000
     13       9.1863      0.00000
     14       9.5880      0.00000
     15       9.8138      0.00000
     16      10.2841      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6611      1.00000
      2      -6.6638      1.00000
      3      -5.2976      1.00000
      4      -3.4617      1.00000
      5      -0.9653      1.00000
      6       1.6236      1.00000
      7       3.1851      0.77870
      8       4.2607     -0.00000
      9       5.1513     -0.00000
     10       5.6309     -0.00000
     11       7.1499     -0.00000
     12       7.4966     -0.00000
     13       8.0352     -0.00000
     14       8.4951     -0.00000
     15       9.0580      0.00000
     16       9.6576      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6611      1.00000
      2      -6.6638      1.00000
      3      -5.2976      1.00000
      4      -3.4617      1.00000
      5      -0.9653      1.00000
      6       1.6236      1.00000
      7       3.1851      0.77870
      8       4.2607     -0.00000
      9       5.1513     -0.00000
     10       5.6309     -0.00000
     11       7.1499     -0.00000
     12       7.4966     -0.00000
     13       8.0352     -0.00000
     14       8.4951     -0.00000
     15       9.0580      0.00000
     16       9.6573      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6611      1.00000
      2      -6.6638      1.00000
      3      -5.2976      1.00000
      4      -3.4617      1.00000
      5      -0.9653      1.00000
      6       1.6236      1.00000
      7       3.1851      0.77870
      8       4.2607     -0.00000
      9       5.1513     -0.00000
     10       5.6309     -0.00000
     11       7.1499     -0.00000
     12       7.4966     -0.00000
     13       8.0352     -0.00000
     14       8.4951     -0.00000
     15       9.0581      0.00000
     16       9.6574      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6611      1.00000
      2      -6.6638      1.00000
      3      -5.2976      1.00000
      4      -3.4617      1.00000
      5      -0.9653      1.00000
      6       1.6236      1.00000
      7       3.1851      0.77870
      8       4.2607     -0.00000
      9       5.1513     -0.00000
     10       5.6309     -0.00000
     11       7.1499     -0.00000
     12       7.4966     -0.00000
     13       8.0352     -0.00000
     14       8.4951     -0.00000
     15       9.0580      0.00000
     16       9.6573      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6611      1.00000
      2      -6.6638      1.00000
      3      -5.2976      1.00000
      4      -3.4617      1.00000
      5      -0.9653      1.00000
      6       1.6236      1.00000
      7       3.1851      0.77870
      8       4.2607     -0.00000
      9       5.1513     -0.00000
     10       5.6309     -0.00000
     11       7.1499     -0.00000
     12       7.4966     -0.00000
     13       8.0352     -0.00000
     14       8.4951     -0.00000
     15       9.0580      0.00000
     16       9.6580      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6611      1.00000
      2      -6.6638      1.00000
      3      -5.2976      1.00000
      4      -3.4617      1.00000
      5      -0.9653      1.00000
      6       1.6236      1.00000
      7       3.1851      0.77870
      8       4.2607     -0.00000
      9       5.1513     -0.00000
     10       5.6309     -0.00000
     11       7.1499     -0.00000
     12       7.4966     -0.00000
     13       8.0352     -0.00000
     14       8.4951     -0.00000
     15       9.0581      0.00000
     16       9.6587      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6704      1.00000
      2      -4.6667      1.00000
      3      -3.2986      1.00000
      4      -1.4990      1.00000
      5      -0.2512      1.00000
      6       0.5033      1.00000
      7       1.3514      1.00000
      8       2.4388      1.00000
      9       3.7919     -0.00049
     10       4.0850     -0.00000
     11       6.2536     -0.00000
     12       6.7236     -0.00000
     13       7.7202     -0.00000
     14       8.4703     -0.00000
     15       8.9687      0.00000
     16       9.6510      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6704      1.00000
      2      -4.6667      1.00000
      3      -3.2986      1.00000
      4      -1.4990      1.00000
      5      -0.2512      1.00000
      6       0.5033      1.00000
      7       1.3514      1.00000
      8       2.4388      1.00000
      9       3.7919     -0.00049
     10       4.0850     -0.00000
     11       6.2535     -0.00000
     12       6.7236     -0.00000
     13       7.7202     -0.00000
     14       8.4670     -0.00000
     15       9.0683      0.00000
     16       9.7075      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6704      1.00000
      2      -4.6667      1.00000
      3      -3.2986      1.00000
      4      -1.4990      1.00000
      5      -0.2512      1.00000
      6       0.5033      1.00000
      7       1.3514      1.00000
      8       2.4388      1.00000
      9       3.7919     -0.00049
     10       4.0850     -0.00000
     11       6.2536     -0.00000
     12       6.7236     -0.00000
     13       7.7203     -0.00000
     14       8.4669     -0.00000
     15       8.9627      0.00000
     16       9.3934      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6704      1.00000
      2      -4.6667      1.00000
      3      -3.2986      1.00000
      4      -1.4990      1.00000
      5      -0.2512      1.00000
      6       0.5033      1.00000
      7       1.3514      1.00000
      8       2.4388      1.00000
      9       3.7919     -0.00049
     10       4.0850     -0.00000
     11       6.2536     -0.00000
     12       6.7236     -0.00000
     13       7.7202     -0.00000
     14       8.4677     -0.00000
     15       8.9627      0.00000
     16       9.5502      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6704      1.00000
      2      -4.6667      1.00000
      3      -3.2986      1.00000
      4      -1.4990      1.00000
      5      -0.2512      1.00000
      6       0.5033      1.00000
      7       1.3514      1.00000
      8       2.4388      1.00000
      9       3.7919     -0.00049
     10       4.0850     -0.00000
     11       6.2535     -0.00000
     12       6.7236     -0.00000
     13       7.7202     -0.00000
     14       8.4672     -0.00000
     15       8.9664      0.00000
     16       9.4451      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6704      1.00000
      2      -4.6667      1.00000
      3      -3.2986      1.00000
      4      -1.4990      1.00000
      5      -0.2512      1.00000
      6       0.5033      1.00000
      7       1.3514      1.00000
      8       2.4388      1.00000
      9       3.7919     -0.00049
     10       4.0850     -0.00000
     11       6.2535     -0.00000
     12       6.7236     -0.00000
     13       7.7202     -0.00000
     14       8.4669     -0.00000
     15       8.9627      0.00000
     16       9.3850      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1902      1.00000
      2      -3.1670      1.00000
      3      -2.1856      1.00000
      4      -2.1780      1.00000
      5      -1.0546      1.00000
      6      -0.6663      1.00000
      7       0.8151      1.00000
      8       1.5741      1.00000
      9       3.5905     -0.01964
     10       3.7445     -0.00147
     11       5.8275     -0.00000
     12       6.2200     -0.00000
     13       7.3804     -0.00000
     14       8.2041     -0.00000
     15       9.0387      0.00000
     16       9.3150      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1902      1.00000
      2      -3.1670      1.00000
      3      -2.1856      1.00000
      4      -2.1780      1.00000
      5      -1.0546      1.00000
      6      -0.6663      1.00000
      7       0.8151      1.00000
      8       1.5741      1.00000
      9       3.5905     -0.01964
     10       3.7445     -0.00147
     11       5.8275     -0.00000
     12       6.2200     -0.00000
     13       7.3804     -0.00000
     14       8.2041     -0.00000
     15       9.0384      0.00000
     16       9.3056      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1902      1.00000
      2      -3.1670      1.00000
      3      -2.1856      1.00000
      4      -2.1780      1.00000
      5      -1.0546      1.00000
      6      -0.6663      1.00000
      7       0.8151      1.00000
      8       1.5741      1.00000
      9       3.5905     -0.01964
     10       3.7445     -0.00147
     11       5.8275     -0.00000
     12       6.2200     -0.00000
     13       7.3804     -0.00000
     14       8.2041     -0.00000
     15       9.0385      0.00000
     16       9.3084      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9093      1.00000
      2      -6.9132      1.00000
      3      -5.5479      1.00000
      4      -3.7116      1.00000
      5      -1.2085      1.00000
      6       1.4335      1.00000
      7       4.3351     -0.00000
      8       5.4678     -0.00000
      9       5.8712     -0.00000
     10       6.5270     -0.00000
     11       6.8429     -0.00000
     12       7.3028     -0.00000
     13       7.7890     -0.00000
     14       7.8868     -0.00000
     15       8.0382     -0.00000
     16       9.4211      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9093      1.00000
      2      -6.9132      1.00000
      3      -5.5479      1.00000
      4      -3.7116      1.00000
      5      -1.2085      1.00000
      6       1.4335      1.00000
      7       4.3351     -0.00000
      8       5.4678     -0.00000
      9       5.8712     -0.00000
     10       6.5270     -0.00000
     11       6.8429     -0.00000
     12       7.3028     -0.00000
     13       7.7890     -0.00000
     14       7.8868     -0.00000
     15       8.0382     -0.00000
     16       9.5114      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9093      1.00000
      2      -6.9132      1.00000
      3      -5.5479      1.00000
      4      -3.7116      1.00000
      5      -1.2085      1.00000
      6       1.4335      1.00000
      7       4.3351     -0.00000
      8       5.4678     -0.00000
      9       5.8713     -0.00000
     10       6.5270     -0.00000
     11       6.8429     -0.00000
     12       7.3028     -0.00000
     13       7.7890     -0.00000
     14       7.8868     -0.00000
     15       8.0382     -0.00000
     16       9.4306      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1676      1.00000
      2      -5.1664      1.00000
      3      -3.7964      1.00000
      4      -1.9749      1.00000
      5       0.4400      1.00000
      6       1.9265      1.00000
      7       2.7994      1.00292
      8       3.5414     -0.03065
      9       4.4605     -0.00000
     10       4.6181     -0.00000
     11       5.5256     -0.00000
     12       6.0685     -0.00000
     13       6.6662     -0.00000
     14       7.1786     -0.00000
     15       8.4643     -0.00000
     16       8.8461      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1676      1.00000
      2      -5.1664      1.00000
      3      -3.7964      1.00000
      4      -1.9749      1.00000
      5       0.4400      1.00000
      6       1.9265      1.00000
      7       2.7994      1.00292
      8       3.5414     -0.03065
      9       4.4605     -0.00000
     10       4.6181     -0.00000
     11       5.5256     -0.00000
     12       6.0685     -0.00000
     13       6.6662     -0.00000
     14       7.1786     -0.00000
     15       8.4584     -0.00000
     16       8.8368      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1676      1.00000
      2      -5.1664      1.00000
      3      -3.7964      1.00000
      4      -1.9749      1.00000
      5       0.4400      1.00000
      6       1.9265      1.00000
      7       2.7994      1.00292
      8       3.5414     -0.03065
      9       4.4605     -0.00000
     10       4.6181     -0.00000
     11       5.5256     -0.00000
     12       6.0685     -0.00000
     13       6.6662     -0.00000
     14       7.1786     -0.00000
     15       8.4526     -0.00000
     16       8.8188      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1676      1.00000
      2      -5.1664      1.00000
      3      -3.7964      1.00000
      4      -1.9749      1.00000
      5       0.4400      1.00000
      6       1.9265      1.00000
      7       2.7994      1.00292
      8       3.5414     -0.03065
      9       4.4605     -0.00000
     10       4.6181     -0.00000
     11       5.5256     -0.00000
     12       6.0685     -0.00000
     13       6.6662     -0.00000
     14       7.1787     -0.00000
     15       8.4563     -0.00000
     16       8.8294      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1676      1.00000
      2      -5.1664      1.00000
      3      -3.7964      1.00000
      4      -1.9749      1.00000
      5       0.4400      1.00000
      6       1.9265      1.00000
      7       2.7994      1.00292
      8       3.5414     -0.03065
      9       4.4605     -0.00000
     10       4.6181     -0.00000
     11       5.5256     -0.00000
     12       6.0685     -0.00000
     13       6.6662     -0.00000
     14       7.1786     -0.00000
     15       8.4544     -0.00000
     16       8.8524      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1676      1.00000
      2      -5.1664      1.00000
      3      -3.7964      1.00000
      4      -1.9749      1.00000
      5       0.4400      1.00000
      6       1.9265      1.00000
      7       2.7994      1.00292
      8       3.5414     -0.03065
      9       4.4605     -0.00000
     10       4.6181     -0.00000
     11       5.5256     -0.00000
     12       6.0685     -0.00000
     13       6.6662     -0.00000
     14       7.1786     -0.00000
     15       8.5406     -0.00000
     16       9.0782      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9218      1.00000
      2      -2.9210      1.00000
      3      -1.5720      1.00000
      4      -1.1899      1.00000
      5      -0.3047      1.00000
      6       0.1921      1.00000
      7       1.3259      1.00000
      8       2.8085      1.00348
      9       3.1744      0.81362
     10       4.0918     -0.00000
     11       4.8519     -0.00000
     12       5.6140     -0.00000
     13       5.9086     -0.00000
     14       6.8023     -0.00000
     15       7.9205     -0.00000
     16       8.2882     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9218      1.00000
      2      -2.9210      1.00000
      3      -1.5720      1.00000
      4      -1.1899      1.00000
      5      -0.3047      1.00000
      6       0.1921      1.00000
      7       1.3259      1.00000
      8       2.8085      1.00348
      9       3.1744      0.81363
     10       4.0918     -0.00000
     11       4.8519     -0.00000
     12       5.6140     -0.00000
     13       5.9086     -0.00000
     14       6.8023     -0.00000
     15       7.9197     -0.00000
     16       8.3538     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9218      1.00000
      2      -2.9210      1.00000
      3      -1.5720      1.00000
      4      -1.1899      1.00000
      5      -0.3047      1.00000
      6       0.1921      1.00000
      7       1.3259      1.00000
      8       2.8085      1.00348
      9       3.1744      0.81363
     10       4.0918     -0.00000
     11       4.8519     -0.00000
     12       5.6140     -0.00000
     13       5.9086     -0.00000
     14       6.8023     -0.00000
     15       7.9191     -0.00000
     16       8.3937     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9218      1.00000
      2      -2.9210      1.00000
      3      -1.5720      1.00000
      4      -1.1899      1.00000
      5      -0.3047      1.00000
      6       0.1921      1.00000
      7       1.3259      1.00000
      8       2.8085      1.00348
      9       3.1744      0.81362
     10       4.0918     -0.00000
     11       4.8519     -0.00000
     12       5.6140     -0.00000
     13       5.9086     -0.00000
     14       6.8023     -0.00000
     15       7.9195     -0.00000
     16       8.3176     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9218      1.00000
      2      -2.9210      1.00000
      3      -1.5720      1.00000
      4      -1.1899      1.00000
      5      -0.3047      1.00000
      6       0.1921      1.00000
      7       1.3259      1.00000
      8       2.8085      1.00348
      9       3.1744      0.81363
     10       4.0918     -0.00000
     11       4.8519     -0.00000
     12       5.6140     -0.00000
     13       5.9086     -0.00000
     14       6.8023     -0.00000
     15       7.9207     -0.00000
     16       8.2726     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9218      1.00000
      2      -2.9210      1.00000
      3      -1.5720      1.00000
      4      -1.1899      1.00000
      5      -0.3047      1.00000
      6       0.1921      1.00000
      7       1.3259      1.00000
      8       2.8085      1.00348
      9       3.1744      0.81363
     10       4.0918     -0.00000
     11       4.8519     -0.00000
     12       5.6140     -0.00000
     13       5.9086     -0.00000
     14       6.8023     -0.00000
     15       7.9200     -0.00000
     16       8.4188     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1695      1.00000
      2      -3.1690      1.00000
      3      -1.8079      1.00000
      4      -0.0659      1.00000
      5       1.2190      1.00000
      6       1.2330      1.00000
      7       1.7937      1.00000
      8       2.2076      1.00000
      9       2.9450      1.02525
     10       3.4640     -0.02910
     11       4.2187     -0.00000
     12       5.3035     -0.00000
     13       5.3490     -0.00000
     14       6.0096     -0.00000
     15       7.8758     -0.00000
     16       7.9731     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1695      1.00000
      2      -3.1690      1.00000
      3      -1.8079      1.00000
      4      -0.0659      1.00000
      5       1.2190      1.00000
      6       1.2330      1.00000
      7       1.7937      1.00000
      8       2.2076      1.00000
      9       2.9450      1.02525
     10       3.4640     -0.02910
     11       4.2187     -0.00000
     12       5.3035     -0.00000
     13       5.3490     -0.00000
     14       6.0096     -0.00000
     15       7.8772     -0.00000
     16       7.9130     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1695      1.00000
      2      -3.1690      1.00000
      3      -1.8079      1.00000
      4      -0.0659      1.00000
      5       1.2190      1.00000
      6       1.2330      1.00000
      7       1.7937      1.00000
      8       2.2076      1.00000
      9       2.9450      1.02525
     10       3.4640     -0.02910
     11       4.2187     -0.00000
     12       5.3035     -0.00000
     13       5.3490     -0.00000
     14       6.0096     -0.00000
     15       7.8834     -0.00000
     16       7.9168     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6899      1.00000
      2      -1.6634      1.00000
      3      -0.7251      1.00000
      4      -0.6753      1.00000
      5       0.3965      1.00000
      6       0.7577      1.00000
      7       1.0248      1.00000
      8       1.8047      1.00000
      9       2.3270      1.00000
     10       2.5915      1.00001
     11       3.9158     -0.00002
     12       5.1966     -0.00000
     13       5.4426     -0.00000
     14       5.5997     -0.00000
     15       7.3041     -0.00000
     16       7.6344     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6899      1.00000
      2      -1.6634      1.00000
      3      -0.7251      1.00000
      4      -0.6753      1.00000
      5       0.3965      1.00000
      6       0.7577      1.00000
      7       1.0248      1.00000
      8       1.8047      1.00000
      9       2.3270      1.00000
     10       2.5915      1.00001
     11       3.9158     -0.00002
     12       5.1966     -0.00000
     13       5.4426     -0.00000
     14       5.5997     -0.00000
     15       7.3054     -0.00000
     16       7.6842     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6899      1.00000
      2      -1.6634      1.00000
      3      -0.7251      1.00000
      4      -0.6753      1.00000
      5       0.3965      1.00000
      6       0.7577      1.00000
      7       1.0248      1.00000
      8       1.8047      1.00000
      9       2.3270      1.00000
     10       2.5915      1.00001
     11       3.9158     -0.00002
     12       5.1966     -0.00000
     13       5.4426     -0.00000
     14       5.5997     -0.00000
     15       7.3042     -0.00000
     16       7.6600     -0.00000
 Fermi energy:         3.2554653441

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8844      1.00000
      2      -9.8976      1.00000
      3      -8.5471      1.00000
      4      -6.7209      1.00000
      5      -4.2460      1.00000
      6      -1.5054      1.00000
      7       1.7712      1.00000
      8       4.6557     -0.00000
      9       5.3526     -0.00000
     10       7.9066     -0.00000
     11       7.9993     -0.00000
     12      11.8834      0.00000
     13      12.2030      0.00000
     14      16.0641      0.00000
     15      16.1173      0.00000
     16      16.3158      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6368      1.00000
      2      -9.6493      1.00000
      3      -8.2975      1.00000
      4      -6.4696      1.00000
      5      -3.9894      1.00000
      6      -1.2547      1.00000
      7       2.0254      1.00000
      8       4.8740     -0.00000
      9       5.5603     -0.00000
     10       8.1061     -0.00000
     11       8.1951     -0.00000
     12      12.0226      0.00000
     13      12.2996      0.00000
     14      12.8312      0.00000
     15      13.6373      0.00000
     16      14.2783      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6368      1.00000
      2      -9.6493      1.00000
      3      -8.2975      1.00000
      4      -6.4696      1.00000
      5      -3.9894      1.00000
      6      -1.2547      1.00000
      7       2.0254      1.00000
      8       4.8740     -0.00000
      9       5.5603     -0.00000
     10       8.1061     -0.00000
     11       8.1951     -0.00000
     12      12.0226      0.00000
     13      12.2996      0.00000
     14      12.8312      0.00000
     15      13.6371      0.00000
     16      14.1931      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6368      1.00000
      2      -9.6493      1.00000
      3      -8.2975      1.00000
      4      -6.4696      1.00000
      5      -3.9894      1.00000
      6      -1.2547      1.00000
      7       2.0254      1.00000
      8       4.8740     -0.00000
      9       5.5603     -0.00000
     10       8.1061     -0.00000
     11       8.1951     -0.00000
     12      12.0226      0.00000
     13      12.2996      0.00000
     14      12.8312      0.00000
     15      13.6372      0.00000
     16      14.2130      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8937      1.00000
      2      -8.9039      1.00000
      3      -7.5483      1.00000
      4      -5.7161      1.00000
      5      -3.2224      1.00000
      6      -0.5061      1.00000
      7       2.7604      1.00129
      8       5.5001     -0.00000
      9       6.1741     -0.00000
     10       8.3852     -0.00000
     11       8.7417      0.00000
     12       9.2824      0.00000
     13       9.7619      0.00000
     14      10.8340      0.00000
     15      12.2733      0.00000
     16      12.6462      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8937      1.00000
      2      -8.9039      1.00000
      3      -7.5483      1.00000
      4      -5.7161      1.00000
      5      -3.2224      1.00000
      6      -0.5061      1.00000
      7       2.7604      1.00129
      8       5.5001     -0.00000
      9       6.1741     -0.00000
     10       8.3852     -0.00000
     11       8.7417      0.00000
     12       9.2824      0.00000
     13       9.7619      0.00000
     14      10.8340      0.00000
     15      12.2710      0.00000
     16      12.6246      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8937      1.00000
      2      -8.9039      1.00000
      3      -7.5483      1.00000
      4      -5.7161      1.00000
      5      -3.2224      1.00000
      6      -0.5061      1.00000
      7       2.7604      1.00129
      8       5.5001     -0.00000
      9       6.1741     -0.00000
     10       8.3852     -0.00000
     11       8.7417      0.00000
     12       9.2824      0.00000
     13       9.7619      0.00000
     14      10.8340      0.00000
     15      12.2710      0.00000
     16      12.6241      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6542      1.00000
      2      -7.6603      1.00000
      3      -6.2985      1.00000
      4      -4.4618      1.00000
      5      -1.9566      1.00000
      6       0.7161      1.00000
      7       3.7618     -0.00100
      8       5.0258     -0.00000
      9       6.0097     -0.00000
     10       6.7027     -0.00000
     11       7.1853     -0.00000
     12       7.3427     -0.00000
     13       8.7938      0.00000
     14       9.7178      0.00000
     15       9.9613      0.00000
     16      10.8746      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6542      1.00000
      2      -7.6603      1.00000
      3      -6.2985      1.00000
      4      -4.4618      1.00000
      5      -1.9566      1.00000
      6       0.7161      1.00000
      7       3.7618     -0.00100
      8       5.0258     -0.00000
      9       6.0097     -0.00000
     10       6.7027     -0.00000
     11       7.1853     -0.00000
     12       7.3427     -0.00000
     13       8.7938      0.00000
     14       9.7178      0.00000
     15       9.9613      0.00000
     16      10.8743      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6542      1.00000
      2      -7.6603      1.00000
      3      -6.2985      1.00000
      4      -4.4618      1.00000
      5      -1.9566      1.00000
      6       0.7161      1.00000
      7       3.7618     -0.00100
      8       5.0258     -0.00000
      9       6.0097     -0.00000
     10       6.7027     -0.00000
     11       7.1853     -0.00000
     12       7.3427     -0.00000
     13       8.7938      0.00000
     14       9.7178      0.00000
     15       9.9613      0.00000
     16      10.8744      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9157      1.00000
      2      -5.9152      1.00000
      3      -4.5468      1.00000
      4      -2.7162      1.00000
      5      -0.2744      1.00000
      6       1.1992      1.00000
      7       2.1232      1.00000
      8       2.8842      1.01235
      9       3.8002     -0.00040
     10       5.4597     -0.00000
     11       5.7209     -0.00000
     12       7.7262     -0.00000
     13       8.1889     -0.00000
     14       8.6786     -0.00000
     15       9.9667      0.00000
     16      10.9044      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9157      1.00000
      2      -5.9152      1.00000
      3      -4.5468      1.00000
      4      -2.7162      1.00000
      5      -0.2744      1.00000
      6       1.1992      1.00000
      7       2.1232      1.00000
      8       2.8842      1.01235
      9       3.8002     -0.00040
     10       5.4597     -0.00000
     11       5.7209     -0.00000
     12       7.7262     -0.00000
     13       8.1889     -0.00000
     14       8.6786     -0.00000
     15       9.9668      0.00000
     16      10.9179      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9157      1.00000
      2      -5.9152      1.00000
      3      -4.5468      1.00000
      4      -2.7162      1.00000
      5      -0.2744      1.00000
      6       1.1992      1.00000
      7       2.1232      1.00000
      8       2.8842      1.01235
      9       3.8002     -0.00040
     10       5.4597     -0.00000
     11       5.7209     -0.00000
     12       7.7262     -0.00000
     13       8.1889     -0.00000
     14       8.6786     -0.00000
     15       9.9667      0.00000
     16      10.9402      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6743      1.00000
      2      -3.6689      1.00000
      3      -2.3142      1.00000
      4      -1.9423      1.00000
      5      -1.0367      1.00000
      6      -0.5261      1.00000
      7       0.5994      1.00000
      8       2.1816      1.00000
      9       2.5830      1.00001
     10       4.6671     -0.00000
     11       4.8730     -0.00000
     12       7.1616     -0.00000
     13       7.6504     -0.00000
     14       9.7822      0.00000
     15       9.9897      0.00000
     16      10.4976      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6743      1.00000
      2      -3.6689      1.00000
      3      -2.3142      1.00000
      4      -1.9423      1.00000
      5      -1.0367      1.00000
      6      -0.5261      1.00000
      7       0.5994      1.00000
      8       2.1816      1.00000
      9       2.5830      1.00001
     10       4.6671     -0.00000
     11       4.8730     -0.00000
     12       7.1616     -0.00000
     13       7.6504     -0.00000
     14       9.7864      0.00000
     15       9.9980      0.00000
     16      10.4532      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6743      1.00000
      2      -3.6689      1.00000
      3      -2.3142      1.00000
      4      -1.9423      1.00000
      5      -1.0367      1.00000
      6      -0.5261      1.00000
      7       0.5994      1.00000
      8       2.1816      1.00000
      9       2.5830      1.00001
     10       4.6671     -0.00000
     11       4.8730     -0.00000
     12       7.1616     -0.00000
     13       7.6504     -0.00000
     14       9.7824      0.00000
     15       9.9874      0.00000
     16      10.4996      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1414      1.00000
      2      -9.1525      1.00000
      3      -7.7981      1.00000
      4      -5.9673      1.00000
      5      -3.4776      1.00000
      6      -0.7548      1.00000
      7       2.5209      1.00000
      8       5.2999     -0.00000
      9       5.9723     -0.00000
     10       8.4856     -0.00000
     11       8.5494     -0.00000
     12      10.9766      0.00000
     13      11.0223      0.00000
     14      11.5656      0.00000
     15      11.7401      0.00000
     16      12.5811      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1414      1.00000
      2      -9.1525      1.00000
      3      -7.7981      1.00000
      4      -5.9673      1.00000
      5      -3.4776      1.00000
      6      -0.7548      1.00000
      7       2.5209      1.00000
      8       5.2999     -0.00000
      9       5.9723     -0.00000
     10       8.4856     -0.00000
     11       8.5494     -0.00000
     12      10.9766      0.00000
     13      11.0222      0.00000
     14      11.5656      0.00000
     15      11.7377      0.00000
     16      12.5894      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1414      1.00000
      2      -9.1525      1.00000
      3      -7.7981      1.00000
      4      -5.9673      1.00000
      5      -3.4776      1.00000
      6      -0.7548      1.00000
      7       2.5209      1.00000
      8       5.2999     -0.00000
      9       5.9723     -0.00000
     10       8.4856     -0.00000
     11       8.5494     -0.00000
     12      10.9766      0.00000
     13      11.0222      0.00000
     14      11.5654      0.00000
     15      11.7391      0.00000
     16      12.5697      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1501      1.00000
      2      -8.1581      1.00000
      3      -6.7987      1.00000
      4      -4.9634      1.00000
      5      -2.4606      1.00000
      6       0.2346      1.00000
      7       3.4461     -0.01957
      8       5.9947     -0.00000
      9       6.7188     -0.00000
     10       7.2865     -0.00000
     11       7.9588     -0.00000
     12       8.9621      0.00000
     13       9.1863      0.00000
     14       9.5880      0.00000
     15       9.8137      0.00000
     16      10.2965      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1501      1.00000
      2      -8.1580      1.00000
      3      -6.7987      1.00000
      4      -4.9634      1.00000
      5      -2.4606      1.00000
      6       0.2346      1.00000
      7       3.4461     -0.01957
      8       5.9947     -0.00000
      9       6.7188     -0.00000
     10       7.2865     -0.00000
     11       7.9588     -0.00000
     12       8.9621      0.00000
     13       9.1864      0.00000
     14       9.5880      0.00000
     15       9.8139      0.00000
     16      10.2962      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1501      1.00000
      2      -8.1581      1.00000
      3      -6.7987      1.00000
      4      -4.9634      1.00000
      5      -2.4606      1.00000
      6       0.2346      1.00000
      7       3.4461     -0.01957
      8       5.9947     -0.00000
      9       6.7188     -0.00000
     10       7.2865     -0.00000
     11       7.9588     -0.00000
     12       8.9621      0.00000
     13       9.1863      0.00000
     14       9.5881      0.00000
     15       9.8137      0.00000
     16      10.2871      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1501      1.00000
      2      -8.1581      1.00000
      3      -6.7987      1.00000
      4      -4.9634      1.00000
      5      -2.4606      1.00000
      6       0.2346      1.00000
      7       3.4461     -0.01957
      8       5.9947     -0.00000
      9       6.7188     -0.00000
     10       7.2865     -0.00000
     11       7.9588     -0.00000
     12       8.9621      0.00000
     13       9.1863      0.00000
     14       9.5880      0.00000
     15       9.8137      0.00000
     16      10.2849      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1501      1.00000
      2      -8.1580      1.00000
      3      -6.7987      1.00000
      4      -4.9634      1.00000
      5      -2.4606      1.00000
      6       0.2346      1.00000
      7       3.4461     -0.01957
      8       5.9947     -0.00000
      9       6.7188     -0.00000
     10       7.2865     -0.00000
     11       7.9588     -0.00000
     12       8.9621      0.00000
     13       9.1863      0.00000
     14       9.5880      0.00000
     15       9.8138      0.00000
     16      10.2841      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1501      1.00000
      2      -8.1580      1.00000
      3      -6.7987      1.00000
      4      -4.9634      1.00000
      5      -2.4606      1.00000
      6       0.2346      1.00000
      7       3.4461     -0.01957
      8       5.9947     -0.00000
      9       6.7188     -0.00000
     10       7.2865     -0.00000
     11       7.9588     -0.00000
     12       8.9621      0.00000
     13       9.1863      0.00000
     14       9.5880      0.00000
     15       9.8138      0.00000
     16      10.2849      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6611      1.00000
      2      -6.6638      1.00000
      3      -5.2976      1.00000
      4      -3.4617      1.00000
      5      -0.9653      1.00000
      6       1.6236      1.00000
      7       3.1851      0.77870
      8       4.2607     -0.00000
      9       5.1513     -0.00000
     10       5.6309     -0.00000
     11       7.1499     -0.00000
     12       7.4966     -0.00000
     13       8.0352     -0.00000
     14       8.4951     -0.00000
     15       9.0580      0.00000
     16       9.6576      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6611      1.00000
      2      -6.6638      1.00000
      3      -5.2976      1.00000
      4      -3.4617      1.00000
      5      -0.9653      1.00000
      6       1.6236      1.00000
      7       3.1851      0.77870
      8       4.2607     -0.00000
      9       5.1513     -0.00000
     10       5.6309     -0.00000
     11       7.1499     -0.00000
     12       7.4966     -0.00000
     13       8.0352     -0.00000
     14       8.4951     -0.00000
     15       9.0580      0.00000
     16       9.6610      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6611      1.00000
      2      -6.6638      1.00000
      3      -5.2976      1.00000
      4      -3.4617      1.00000
      5      -0.9653      1.00000
      6       1.6236      1.00000
      7       3.1851      0.77870
      8       4.2607     -0.00000
      9       5.1513     -0.00000
     10       5.6309     -0.00000
     11       7.1499     -0.00000
     12       7.4966     -0.00000
     13       8.0352     -0.00000
     14       8.4951     -0.00000
     15       9.0580      0.00000
     16       9.6573      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6611      1.00000
      2      -6.6638      1.00000
      3      -5.2976      1.00000
      4      -3.4617      1.00000
      5      -0.9653      1.00000
      6       1.6236      1.00000
      7       3.1851      0.77870
      8       4.2607     -0.00000
      9       5.1513     -0.00000
     10       5.6309     -0.00000
     11       7.1499     -0.00000
     12       7.4966     -0.00000
     13       8.0352     -0.00000
     14       8.4951     -0.00000
     15       9.0581      0.00000
     16       9.6575      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6611      1.00000
      2      -6.6638      1.00000
      3      -5.2976      1.00000
      4      -3.4617      1.00000
      5      -0.9653      1.00000
      6       1.6236      1.00000
      7       3.1851      0.77870
      8       4.2607     -0.00000
      9       5.1513     -0.00000
     10       5.6309     -0.00000
     11       7.1499     -0.00000
     12       7.4966     -0.00000
     13       8.0352     -0.00000
     14       8.4951     -0.00000
     15       9.0580      0.00000
     16       9.6574      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6611      1.00000
      2      -6.6638      1.00000
      3      -5.2976      1.00000
      4      -3.4617      1.00000
      5      -0.9653      1.00000
      6       1.6236      1.00000
      7       3.1851      0.77870
      8       4.2607     -0.00000
      9       5.1513     -0.00000
     10       5.6309     -0.00000
     11       7.1499     -0.00000
     12       7.4966     -0.00000
     13       8.0352     -0.00000
     14       8.4951     -0.00000
     15       9.0580      0.00000
     16       9.6588      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6704      1.00000
      2      -4.6667      1.00000
      3      -3.2986      1.00000
      4      -1.4990      1.00000
      5      -0.2512      1.00000
      6       0.5033      1.00000
      7       1.3514      1.00000
      8       2.4388      1.00000
      9       3.7919     -0.00049
     10       4.0850     -0.00000
     11       6.2535     -0.00000
     12       6.7236     -0.00000
     13       7.7202     -0.00000
     14       8.4670     -0.00000
     15       8.9636      0.00000
     16       9.4407      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6704      1.00000
      2      -4.6667      1.00000
      3      -3.2986      1.00000
      4      -1.4990      1.00000
      5      -0.2512      1.00000
      6       0.5033      1.00000
      7       1.3514      1.00000
      8       2.4388      1.00000
      9       3.7919     -0.00049
     10       4.0850     -0.00000
     11       6.2535     -0.00000
     12       6.7236     -0.00000
     13       7.7202     -0.00000
     14       8.4674     -0.00000
     15       8.9672      0.00000
     16       9.6724      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6704      1.00000
      2      -4.6667      1.00000
      3      -3.2986      1.00000
      4      -1.4990      1.00000
      5      -0.2512      1.00000
      6       0.5033      1.00000
      7       1.3514      1.00000
      8       2.4388      1.00000
      9       3.7919     -0.00049
     10       4.0850     -0.00000
     11       6.2536     -0.00000
     12       6.7236     -0.00000
     13       7.7202     -0.00000
     14       8.4669     -0.00000
     15       8.9627      0.00000
     16       9.3899      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6704      1.00000
      2      -4.6667      1.00000
      3      -3.2986      1.00000
      4      -1.4990      1.00000
      5      -0.2512      1.00000
      6       0.5033      1.00000
      7       1.3514      1.00000
      8       2.4388      1.00000
      9       3.7919     -0.00049
     10       4.0850     -0.00000
     11       6.2535     -0.00000
     12       6.7236     -0.00000
     13       7.7202     -0.00000
     14       8.4669     -0.00000
     15       8.9628      0.00000
     16       9.3851      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6704      1.00000
      2      -4.6667      1.00000
      3      -3.2986      1.00000
      4      -1.4990      1.00000
      5      -0.2512      1.00000
      6       0.5033      1.00000
      7       1.3514      1.00000
      8       2.4388      1.00000
      9       3.7919     -0.00049
     10       4.0850     -0.00000
     11       6.2535     -0.00000
     12       6.7236     -0.00000
     13       7.7203     -0.00000
     14       8.4669     -0.00000
     15       8.9629      0.00000
     16       9.4287      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6704      1.00000
      2      -4.6667      1.00000
      3      -3.2986      1.00000
      4      -1.4990      1.00000
      5      -0.2512      1.00000
      6       0.5033      1.00000
      7       1.3514      1.00000
      8       2.4388      1.00000
      9       3.7919     -0.00049
     10       4.0850     -0.00000
     11       6.2535     -0.00000
     12       6.7236     -0.00000
     13       7.7202     -0.00000
     14       8.4670     -0.00000
     15       8.9634      0.00000
     16       9.6423      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1902      1.00000
      2      -3.1670      1.00000
      3      -2.1856      1.00000
      4      -2.1780      1.00000
      5      -1.0546      1.00000
      6      -0.6663      1.00000
      7       0.8151      1.00000
      8       1.5741      1.00000
      9       3.5905     -0.01964
     10       3.7445     -0.00147
     11       5.8275     -0.00000
     12       6.2200     -0.00000
     13       7.3804     -0.00000
     14       8.2041     -0.00000
     15       9.0386      0.00000
     16       9.3066      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1902      1.00000
      2      -3.1670      1.00000
      3      -2.1856      1.00000
      4      -2.1780      1.00000
      5      -1.0546      1.00000
      6      -0.6663      1.00000
      7       0.8151      1.00000
      8       1.5741      1.00000
      9       3.5905     -0.01964
     10       3.7445     -0.00147
     11       5.8275     -0.00000
     12       6.2200     -0.00000
     13       7.3804     -0.00000
     14       8.2041     -0.00000
     15       9.0384      0.00000
     16       9.3061      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1902      1.00000
      2      -3.1670      1.00000
      3      -2.1856      1.00000
      4      -2.1780      1.00000
      5      -1.0546      1.00000
      6      -0.6663      1.00000
      7       0.8151      1.00000
      8       1.5741      1.00000
      9       3.5905     -0.01964
     10       3.7445     -0.00147
     11       5.8275     -0.00000
     12       6.2200     -0.00000
     13       7.3804     -0.00000
     14       8.2041     -0.00000
     15       9.0384      0.00000
     16       9.3053      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9093      1.00000
      2      -6.9132      1.00000
      3      -5.5479      1.00000
      4      -3.7116      1.00000
      5      -1.2085      1.00000
      6       1.4335      1.00000
      7       4.3351     -0.00000
      8       5.4678     -0.00000
      9       5.8712     -0.00000
     10       6.5270     -0.00000
     11       6.8429     -0.00000
     12       7.3028     -0.00000
     13       7.7890     -0.00000
     14       7.8868     -0.00000
     15       8.0382     -0.00000
     16       9.6664      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9093      1.00000
      2      -6.9132      1.00000
      3      -5.5479      1.00000
      4      -3.7116      1.00000
      5      -1.2085      1.00000
      6       1.4335      1.00000
      7       4.3351     -0.00000
      8       5.4678     -0.00000
      9       5.8712     -0.00000
     10       6.5270     -0.00000
     11       6.8429     -0.00000
     12       7.3028     -0.00000
     13       7.7890     -0.00000
     14       7.8868     -0.00000
     15       8.0382     -0.00000
     16       9.6430      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9093      1.00000
      2      -6.9132      1.00000
      3      -5.5479      1.00000
      4      -3.7116      1.00000
      5      -1.2085      1.00000
      6       1.4335      1.00000
      7       4.3351     -0.00000
      8       5.4678     -0.00000
      9       5.8712     -0.00000
     10       6.5270     -0.00000
     11       6.8429     -0.00000
     12       7.3028     -0.00000
     13       7.7890     -0.00000
     14       7.8868     -0.00000
     15       8.0382     -0.00000
     16       9.4411      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1676      1.00000
      2      -5.1664      1.00000
      3      -3.7964      1.00000
      4      -1.9749      1.00000
      5       0.4400      1.00000
      6       1.9265      1.00000
      7       2.7994      1.00292
      8       3.5414     -0.03065
      9       4.4605     -0.00000
     10       4.6181     -0.00000
     11       5.5256     -0.00000
     12       6.0685     -0.00000
     13       6.6662     -0.00000
     14       7.1786     -0.00000
     15       8.4524     -0.00000
     16       8.8261      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1676      1.00000
      2      -5.1664      1.00000
      3      -3.7964      1.00000
      4      -1.9749      1.00000
      5       0.4400      1.00000
      6       1.9265      1.00000
      7       2.7994      1.00292
      8       3.5414     -0.03065
      9       4.4605     -0.00000
     10       4.6181     -0.00000
     11       5.5256     -0.00000
     12       6.0685     -0.00000
     13       6.6662     -0.00000
     14       7.1786     -0.00000
     15       8.5011     -0.00000
     16       9.0433      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1676      1.00000
      2      -5.1664      1.00000
      3      -3.7964      1.00000
      4      -1.9749      1.00000
      5       0.4400      1.00000
      6       1.9265      1.00000
      7       2.7994      1.00292
      8       3.5414     -0.03065
      9       4.4605     -0.00000
     10       4.6181     -0.00000
     11       5.5256     -0.00000
     12       6.0685     -0.00000
     13       6.6662     -0.00000
     14       7.1786     -0.00000
     15       8.4712     -0.00000
     16       8.8864      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1676      1.00000
      2      -5.1664      1.00000
      3      -3.7964      1.00000
      4      -1.9749      1.00000
      5       0.4400      1.00000
      6       1.9265      1.00000
      7       2.7994      1.00292
      8       3.5414     -0.03065
      9       4.4605     -0.00000
     10       4.6181     -0.00000
     11       5.5256     -0.00000
     12       6.0685     -0.00000
     13       6.6662     -0.00000
     14       7.1786     -0.00000
     15       8.4520     -0.00000
     16       8.8240      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1676      1.00000
      2      -5.1664      1.00000
      3      -3.7964      1.00000
      4      -1.9749      1.00000
      5       0.4400      1.00000
      6       1.9265      1.00000
      7       2.7994      1.00292
      8       3.5414     -0.03065
      9       4.4605     -0.00000
     10       4.6181     -0.00000
     11       5.5256     -0.00000
     12       6.0685     -0.00000
     13       6.6662     -0.00000
     14       7.1786     -0.00000
     15       8.4550     -0.00000
     16       8.9825      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1676      1.00000
      2      -5.1664      1.00000
      3      -3.7964      1.00000
      4      -1.9749      1.00000
      5       0.4400      1.00000
      6       1.9265      1.00000
      7       2.7994      1.00292
      8       3.5414     -0.03065
      9       4.4605     -0.00000
     10       4.6181     -0.00000
     11       5.5256     -0.00000
     12       6.0685     -0.00000
     13       6.6662     -0.00000
     14       7.1786     -0.00000
     15       8.5669     -0.00000
     16       8.9980      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9218      1.00000
      2      -2.9210      1.00000
      3      -1.5720      1.00000
      4      -1.1899      1.00000
      5      -0.3047      1.00000
      6       0.1921      1.00000
      7       1.3259      1.00000
      8       2.8085      1.00348
      9       3.1744      0.81363
     10       4.0918     -0.00000
     11       4.8519     -0.00000
     12       5.6140     -0.00000
     13       5.9086     -0.00000
     14       6.8023     -0.00000
     15       7.9187     -0.00000
     16       8.2805     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9218      1.00000
      2      -2.9210      1.00000
      3      -1.5720      1.00000
      4      -1.1899      1.00000
      5      -0.3047      1.00000
      6       0.1921      1.00000
      7       1.3259      1.00000
      8       2.8085      1.00348
      9       3.1744      0.81363
     10       4.0918     -0.00000
     11       4.8519     -0.00000
     12       5.6140     -0.00000
     13       5.9086     -0.00000
     14       6.8023     -0.00000
     15       7.9186     -0.00000
     16       8.3202     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9218      1.00000
      2      -2.9210      1.00000
      3      -1.5720      1.00000
      4      -1.1899      1.00000
      5      -0.3047      1.00000
      6       0.1921      1.00000
      7       1.3259      1.00000
      8       2.8085      1.00348
      9       3.1744      0.81362
     10       4.0918     -0.00000
     11       4.8519     -0.00000
     12       5.6140     -0.00000
     13       5.9086     -0.00000
     14       6.8023     -0.00000
     15       7.9185     -0.00000
     16       8.2857     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9218      1.00000
      2      -2.9210      1.00000
      3      -1.5720      1.00000
      4      -1.1899      1.00000
      5      -0.3047      1.00000
      6       0.1921      1.00000
      7       1.3259      1.00000
      8       2.8085      1.00348
      9       3.1744      0.81363
     10       4.0918     -0.00000
     11       4.8519     -0.00000
     12       5.6140     -0.00000
     13       5.9086     -0.00000
     14       6.8023     -0.00000
     15       7.9192     -0.00000
     16       8.4319     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9218      1.00000
      2      -2.9210      1.00000
      3      -1.5720      1.00000
      4      -1.1899      1.00000
      5      -0.3047      1.00000
      6       0.1921      1.00000
      7       1.3259      1.00000
      8       2.8085      1.00348
      9       3.1744      0.81362
     10       4.0918     -0.00000
     11       4.8519     -0.00000
     12       5.6140     -0.00000
     13       5.9086     -0.00000
     14       6.8023     -0.00000
     15       7.9190     -0.00000
     16       8.3546     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9218      1.00000
      2      -2.9210      1.00000
      3      -1.5720      1.00000
      4      -1.1899      1.00000
      5      -0.3047      1.00000
      6       0.1921      1.00000
      7       1.3259      1.00000
      8       2.8085      1.00348
      9       3.1744      0.81363
     10       4.0918     -0.00000
     11       4.8519     -0.00000
     12       5.6140     -0.00000
     13       5.9086     -0.00000
     14       6.8023     -0.00000
     15       7.9239     -0.00000
     16       8.3432     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1695      1.00000
      2      -3.1690      1.00000
      3      -1.8079      1.00000
      4      -0.0659      1.00000
      5       1.2190      1.00000
      6       1.2330      1.00000
      7       1.7937      1.00000
      8       2.2076      1.00000
      9       2.9450      1.02525
     10       3.4640     -0.02910
     11       4.2187     -0.00000
     12       5.3035     -0.00000
     13       5.3490     -0.00000
     14       6.0096     -0.00000
     15       7.8814     -0.00000
     16       7.9288     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1695      1.00000
      2      -3.1690      1.00000
      3      -1.8079      1.00000
      4      -0.0659      1.00000
      5       1.2190      1.00000
      6       1.2330      1.00000
      7       1.7937      1.00000
      8       2.2076      1.00000
      9       2.9450      1.02525
     10       3.4640     -0.02910
     11       4.2187     -0.00000
     12       5.3035     -0.00000
     13       5.3490     -0.00000
     14       6.0096     -0.00000
     15       7.8692     -0.00000
     16       7.9137     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1695      1.00000
      2      -3.1690      1.00000
      3      -1.8079      1.00000
      4      -0.0659      1.00000
      5       1.2190      1.00000
      6       1.2330      1.00000
      7       1.7937      1.00000
      8       2.2076      1.00000
      9       2.9450      1.02525
     10       3.4640     -0.02910
     11       4.2187     -0.00000
     12       5.3035     -0.00000
     13       5.3490     -0.00000
     14       6.0096     -0.00000
     15       7.8801     -0.00000
     16       7.9193     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6899      1.00000
      2      -1.6634      1.00000
      3      -0.7251      1.00000
      4      -0.6753      1.00000
      5       0.3965      1.00000
      6       0.7577      1.00000
      7       1.0248      1.00000
      8       1.8047      1.00000
      9       2.3270      1.00000
     10       2.5915      1.00001
     11       3.9158     -0.00002
     12       5.1966     -0.00000
     13       5.4426     -0.00000
     14       5.5997     -0.00000
     15       7.3049     -0.00000
     16       7.6681     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6899      1.00000
      2      -1.6634      1.00000
      3      -0.7251      1.00000
      4      -0.6753      1.00000
      5       0.3965      1.00000
      6       0.7577      1.00000
      7       1.0248      1.00000
      8       1.8047      1.00000
      9       2.3270      1.00000
     10       2.5915      1.00001
     11       3.9158     -0.00002
     12       5.1966     -0.00000
     13       5.4426     -0.00000
     14       5.5997     -0.00000
     15       7.3046     -0.00000
     16       7.6351     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6899      1.00000
      2      -1.6634      1.00000
      3      -0.7251      1.00000
      4      -0.6753      1.00000
      5       0.3965      1.00000
      6       0.7577      1.00000
      7       1.0248      1.00000
      8       1.8047      1.00000
      9       2.3270      1.00000
     10       2.5915      1.00001
     11       3.9158     -0.00002
     12       5.1966     -0.00000
     13       5.4426     -0.00000
     14       5.5997     -0.00000
     15       7.3044     -0.00000
     16       7.6402     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.063  13.763  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.763  23.488  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.757  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.757
 pseudopotential strength for first ion, spin component:           2
  8.063  13.763   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.763  23.488   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.757   0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000   0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.757
 total augmentation occupancy for first ion, spin component:           1
116.409 -62.172  -0.000  -0.149  -0.000   0.000  -0.011   0.000
-62.172  33.205   0.000   0.071   0.000  -0.000   0.007  -0.000
 -0.000   0.000   2.109   0.000  -0.000  -0.327  -0.000   0.000
 -0.149   0.071   0.000   1.618   0.000  -0.000  -0.249  -0.000
 -0.000   0.000  -0.000   0.000   2.109   0.000  -0.000  -0.327
  0.000  -0.000  -0.327  -0.000   0.000   0.051   0.000  -0.000
 -0.011   0.007  -0.000  -0.249  -0.000   0.000   0.038   0.000
  0.000  -0.000   0.000  -0.000  -0.327  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0009: real time      0.0009
    FORHF :  cpu time    199.6795: real time    200.3597
    FORNL :  cpu time      0.0787: real time      0.0790
    FORCOR:  cpu time      1.1806: real time      1.1832
    OFIELD:  cpu time      0.0002: real time      0.0002

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.375E-05 0.274E-05 0.183E+03   0.437E-13 0.317E-13 -.182E+03   0.433E-05 -.366E-05 -.104E+01
   0.524E-05 0.142E-05 0.929E+02   0.669E-14 -.138E-14 -.930E+02   -.753E-05 -.212E-05 0.322E-01
   -.843E-06 0.113E-05 -.216E+00   -.144E-12 -.845E-13 0.213E+00   0.202E-05 -.119E-05 -.182E-02
   0.469E-05 0.240E-05 -.934E+02   0.141E-12 0.808E-13 0.934E+02   -.596E-05 -.250E-05 0.593E-01
   -.510E-05 0.356E-05 -.182E+03   -.430E-13 -.232E-13 0.181E+03   0.592E-05 -.485E-05 0.952E+00
 -----------------------------------------------------------------------------------------------
   -.680E-06 0.114E-04 -.929E-02   0.439E-14 0.346E-14 0.000E+00   -.122E-05 -.143E-04 -.937E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001     -0.000000     -0.004930
      0.00000      0.00000      2.36655        -0.000002     -0.000000      0.023781
      1.42873      0.82488      4.66622         0.000001      0.000000     -0.002621
      2.85746      1.64976      6.96589        -0.000001      0.000001      0.007807
      0.00000      0.00000      9.35036         0.000001     -0.000001     -0.024037
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000003     -0.010112


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89023234 eV

  energy  without entropy=      -13.89169801  energy(sigma->0) =      -13.89072089
 
 d Force =-0.6129171E-07[-0.322E-06, 0.200E-06]  d Energy =-0.9659146E-07 0.353E-07
 d Force = 0.9308791E-02[ 0.931E-02, 0.931E-02]  d Ewald  = 0.9308791E-02 0.335E-11


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


    POTLOK:  cpu time      1.1868: real time      1.1894


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




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


    WAVPRE:  cpu time      0.0034: real time      0.0450
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0507: real time      0.0509
    POTLOK:  cpu time      1.1871: real time      1.1898
    EDDIAG:  cpu time    253.7962: real time    254.7352
    CHARGE:  cpu time      0.1106: real time      0.1110
 writing wavefunctions
     LOOP+:  cpu time   3000.1496: real time   3011.4975


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


    POTLOK:  cpu time      0.4185: real time      0.4198
    SETDIJ:  cpu time      0.7682: real time      0.7697
    TRIAL :  cpu time    253.3133: real time    254.2492
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1105: real time      0.1109
    --------------------------------------------
      LOOP:  cpu time    254.6175: real time    255.6190

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2926152E-03  (-0.1359351E-02)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0011428 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.53792174
  -Hartree energ DENC   =      -708.18173319
  -exchange      EXHF   =        33.32601559
  -V(xc)+E(xc)   XCENC  =       -83.53635451
  PAW double counting   =    101744.21820250  -101643.26498200
  entropy T*S    EENTRO =         0.00147333
  eigenvalues    EBANDS =       -34.57185350
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88993273 eV

  energy without entropy =      -13.89140605  energy(sigma->0) =      -13.89042383
  exchange ACFDT corr.  =        -0.00228261  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4220: real time      0.4233
    SETDIJ:  cpu time      0.7646: real time      0.7659
    TRIAL :  cpu time    253.1604: real time    254.1771
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1102: real time      0.1105
    --------------------------------------------
      LOOP:  cpu time    254.4598: real time    255.4795

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1793583E-03  (-0.1278581E-02)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0011427 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.53792174
  -Hartree energ DENC   =      -708.19767527
  -exchange      EXHF   =        33.32608268
  -V(xc)+E(xc)   XCENC  =       -83.53633625
  PAW double counting   =    101744.32061692  -101643.36737468
  entropy T*S    EENTRO =         0.00146927
  eigenvalues    EBANDS =       -34.55584609
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88975337 eV

  energy without entropy =      -13.89122264  energy(sigma->0) =      -13.89024313
  exchange ACFDT corr.  =        -0.00228063  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4212: real time      0.4225
    SETDIJ:  cpu time      0.7645: real time      0.7662
    TRIAL :  cpu time    253.8612: real time    254.8138
    CORREC:  cpu time      0.0021: real time      0.0022
    CHARGE:  cpu time      0.1109: real time      0.1113
    --------------------------------------------
      LOOP:  cpu time    255.1602: real time    256.1162

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4271155E-03  (-0.1900669E-04)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0011425 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.53792174
  -Hartree energ DENC   =      -708.18988397
  -exchange      EXHF   =        33.32603038
  -V(xc)+E(xc)   XCENC  =       -83.53635096
  PAW double counting   =    101744.93719309  -101643.98396333
  entropy T*S    EENTRO =         0.00146926
  eigenvalues    EBANDS =       -34.56398096
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89018048 eV

  energy without entropy =      -13.89164974  energy(sigma->0) =      -13.89067024
  exchange ACFDT corr.  =        -0.00228186  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4199: real time      0.4213
    SETDIJ:  cpu time      0.7670: real time      0.7684
    TRIAL :  cpu time    253.7920: real time    254.7280
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1113: real time      0.1117
    --------------------------------------------
      LOOP:  cpu time    255.0928: real time    256.0319

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1724365E-04  (-0.1699991E-03)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0011422 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.53792174
  -Hartree energ DENC   =      -708.18715919
  -exchange      EXHF   =        33.32602122
  -V(xc)+E(xc)   XCENC  =       -83.53635509
  PAW double counting   =    101745.35942998  -101644.40620089
  entropy T*S    EENTRO =         0.00147124
  eigenvalues    EBANDS =       -34.56670902
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89019773 eV

  energy without entropy =      -13.89166896  energy(sigma->0) =      -13.89068814
  exchange ACFDT corr.  =        -0.00228180  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4206: real time      0.4219
    SETDIJ:  cpu time      0.7654: real time      0.7667
    TRIAL :  cpu time    252.7446: real time    253.6693
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1118: real time      0.1122
    --------------------------------------------
      LOOP:  cpu time    254.0449: real time    254.9727

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3147229E-04  (-0.1830703E-03)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0011421 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.53792174
  -Hartree energ DENC   =      -708.18907554
  -exchange      EXHF   =        33.32603880
  -V(xc)+E(xc)   XCENC  =       -83.53635153
  PAW double counting   =    101745.71156304  -101644.75832829
  entropy T*S    EENTRO =         0.00146978
  eigenvalues    EBANDS =       -34.56478997
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89016625 eV

  energy without entropy =      -13.89163603  energy(sigma->0) =      -13.89065618
  exchange ACFDT corr.  =        -0.00228113  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4212: real time      0.4225
    SETDIJ:  cpu time      0.7668: real time      0.7681
    TRIAL :  cpu time    252.6505: real time    253.5718
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1107: real time      0.1111
    --------------------------------------------
      LOOP:  cpu time    253.9518: real time    254.8761

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5869453E-04  (-0.5059399E-05)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0011419 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.53792174
  -Hartree energ DENC   =      -708.18695828
  -exchange      EXHF   =        33.32602940
  -V(xc)+E(xc)   XCENC  =       -83.53635345
  PAW double counting   =    101746.21272719  -101645.25950175
  entropy T*S    EENTRO =         0.00147018
  eigenvalues    EBANDS =       -34.56694384
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89022495 eV

  energy without entropy =      -13.89169513  energy(sigma->0) =      -13.89071501
  exchange ACFDT corr.  =        -0.00228152  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4213: real time      0.4227
    SETDIJ:  cpu time      0.7646: real time      0.7659
    TRIAL :  cpu time    252.6774: real time    253.5936
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1102: real time      0.1106
    --------------------------------------------
      LOOP:  cpu time    253.9761: real time    254.8954

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4322040E-05  (-0.2163782E-04)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0011417 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.53792174
  -Hartree energ DENC   =      -708.18875735
  -exchange      EXHF   =        33.32603927
  -V(xc)+E(xc)   XCENC  =       -83.53635019
  PAW double counting   =    101746.58090011  -101645.62767397
  entropy T*S    EENTRO =         0.00147102
  eigenvalues    EBANDS =       -34.56516332
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89022927 eV

  energy without entropy =      -13.89170029  energy(sigma->0) =      -13.89071961
  exchange ACFDT corr.  =        -0.00228138  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4210: real time      0.4223
    SETDIJ:  cpu time      0.7663: real time      0.7677
    TRIAL :  cpu time    252.8592: real time    253.7797
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.1109: real time      0.1113
    --------------------------------------------
      LOOP:  cpu time    254.1598: real time    255.0836

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5037752E-05  (-0.2610575E-04)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0011416 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.53792174
  -Hartree energ DENC   =      -708.19050177
  -exchange      EXHF   =        33.32605010
  -V(xc)+E(xc)   XCENC  =       -83.53634724
  PAW double counting   =    101746.86079410  -101645.90756105
  entropy T*S    EENTRO =         0.00147032
  eigenvalues    EBANDS =       -34.56343538
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89022423 eV

  energy without entropy =      -13.89169456  energy(sigma->0) =      -13.89071434
  exchange ACFDT corr.  =        -0.00228109  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4205: real time      0.4219
    SETDIJ:  cpu time      0.7640: real time      0.7653
    TRIAL :  cpu time    253.3092: real time    254.2406
    CORREC:  cpu time      0.0022: real time      0.0022
    EDDIAG:  cpu time    252.5134: real time    253.4507
    CHARGE:  cpu time      0.1103: real time      0.1108
    --------------------------------------------
      LOOP:  cpu time    507.1201: real time    508.9920

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8063756E-05  (-0.1054698E-05)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0011415 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       409.53792174
  -Hartree energ DENC   =      -708.18892042
  -exchange      EXHF   =        33.32604347
  -V(xc)+E(xc)   XCENC  =       -83.53634883
  PAW double counting   =    101747.15863353  -101646.20540419
  entropy T*S    EENTRO =         0.00147035
  eigenvalues    EBANDS =       -34.56501253
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89023230 eV

  energy without entropy =      -13.89170265  energy(sigma->0) =      -13.89072241
  exchange ACFDT corr.  =        -0.00228128  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9894


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8154       2 -69.7021       3 -69.7491       4 -69.6943       5 -69.8097
 
 
 
 E-fermi :   3.2554     XC(G=0):  -5.1135     alpha+bet : -8.9779

 Fermi energy:         3.2554002776

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8848      1.00000
      2      -9.8974      1.00000
      3      -8.5468      1.00000
      4      -6.7210      1.00000
      5      -4.2461      1.00000
      6      -1.5055      1.00000
      7       1.7713      1.00000
      8       4.6557     -0.00000
      9       5.3525     -0.00000
     10       7.9066     -0.00000
     11       7.9993     -0.00000
     12      11.8834      0.00000
     13      12.2030      0.00000
     14      16.0564      0.00000
     15      16.1070      0.00000
     16      16.1729      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6371      1.00000
      2      -9.6491      1.00000
      3      -8.2972      1.00000
      4      -6.4697      1.00000
      5      -3.9894      1.00000
      6      -1.2547      1.00000
      7       2.0255      1.00000
      8       4.8740     -0.00000
      9       5.5603     -0.00000
     10       8.1061     -0.00000
     11       8.1951     -0.00000
     12      12.0226      0.00000
     13      12.2996      0.00000
     14      12.8309      0.00000
     15      13.6372      0.00000
     16      14.1769      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6371      1.00000
      2      -9.6491      1.00000
      3      -8.2972      1.00000
      4      -6.4697      1.00000
      5      -3.9894      1.00000
      6      -1.2547      1.00000
      7       2.0255      1.00000
      8       4.8740     -0.00000
      9       5.5603     -0.00000
     10       8.1061     -0.00000
     11       8.1951     -0.00000
     12      12.0226      0.00000
     13      12.2996      0.00000
     14      12.8309      0.00000
     15      13.6373      0.00000
     16      14.1955      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6371      1.00000
      2      -9.6491      1.00000
      3      -8.2972      1.00000
      4      -6.4697      1.00000
      5      -3.9894      1.00000
      6      -1.2547      1.00000
      7       2.0255      1.00000
      8       4.8740     -0.00000
      9       5.5603     -0.00000
     10       8.1061     -0.00000
     11       8.1951     -0.00000
     12      12.0226      0.00000
     13      12.2996      0.00000
     14      12.8309      0.00000
     15      13.6374      0.00000
     16      14.4104      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8940      1.00000
      2      -8.9038      1.00000
      3      -7.5480      1.00000
      4      -5.7162      1.00000
      5      -3.2224      1.00000
      6      -0.5061      1.00000
      7       2.7606      1.00130
      8       5.5000     -0.00000
      9       6.1741     -0.00000
     10       8.3851     -0.00000
     11       8.7416      0.00000
     12       9.2822      0.00000
     13       9.7620      0.00000
     14      10.8343      0.00000
     15      12.2720      0.00000
     16      12.6257      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8940      1.00000
      2      -8.9038      1.00000
      3      -7.5480      1.00000
      4      -5.7162      1.00000
      5      -3.2224      1.00000
      6      -0.5061      1.00000
      7       2.7606      1.00130
      8       5.5000     -0.00000
      9       6.1741     -0.00000
     10       8.3851     -0.00000
     11       8.7416      0.00000
     12       9.2822      0.00000
     13       9.7620      0.00000
     14      10.8343      0.00000
     15      12.4063      0.00000
     16      12.6283      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8940      1.00000
      2      -8.9038      1.00000
      3      -7.5480      1.00000
      4      -5.7162      1.00000
      5      -3.2224      1.00000
      6      -0.5061      1.00000
      7       2.7606      1.00130
      8       5.5000     -0.00000
      9       6.1741     -0.00000
     10       8.3851     -0.00000
     11       8.7416      0.00000
     12       9.2822      0.00000
     13       9.7620      0.00000
     14      10.8343      0.00000
     15      12.2711      0.00000
     16      12.6245      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6546      1.00000
      2      -7.6601      1.00000
      3      -6.2982      1.00000
      4      -4.4619      1.00000
      5      -1.9566      1.00000
      6       0.7161      1.00000
      7       3.7618     -0.00100
      8       5.0255     -0.00000
      9       6.0099     -0.00000
     10       6.7026     -0.00000
     11       7.1854     -0.00000
     12       7.3428     -0.00000
     13       8.7938      0.00000
     14       9.7178      0.00000
     15       9.9613      0.00000
     16      11.1651      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6546      1.00000
      2      -7.6601      1.00000
      3      -6.2982      1.00000
      4      -4.4619      1.00000
      5      -1.9566      1.00000
      6       0.7161      1.00000
      7       3.7618     -0.00100
      8       5.0255     -0.00000
      9       6.0099     -0.00000
     10       6.7026     -0.00000
     11       7.1854     -0.00000
     12       7.3428     -0.00000
     13       8.7938      0.00000
     14       9.7178      0.00000
     15       9.9613      0.00000
     16      10.8743      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6546      1.00000
      2      -7.6601      1.00000
      3      -6.2982      1.00000
      4      -4.4619      1.00000
      5      -1.9566      1.00000
      6       0.7161      1.00000
      7       3.7618     -0.00100
      8       5.0255     -0.00000
      9       6.0099     -0.00000
     10       6.7026     -0.00000
     11       7.1854     -0.00000
     12       7.3428     -0.00000
     13       8.7938      0.00000
     14       9.7178      0.00000
     15       9.9613      0.00000
     16      10.8743      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9161      1.00000
      2      -5.9150      1.00000
      3      -4.5465      1.00000
      4      -2.7162      1.00000
      5      -0.2745      1.00000
      6       1.1989      1.00000
      7       2.1233      1.00000
      8       2.8842      1.01238
      9       3.8005     -0.00040
     10       5.4596     -0.00000
     11       5.7210     -0.00000
     12       7.7262     -0.00000
     13       8.1888     -0.00000
     14       8.6785     -0.00000
     15       9.9673      0.00000
     16      10.9583      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9161      1.00000
      2      -5.9150      1.00000
      3      -4.5465      1.00000
      4      -2.7162      1.00000
      5      -0.2745      1.00000
      6       1.1989      1.00000
      7       2.1233      1.00000
      8       2.8842      1.01238
      9       3.8005     -0.00040
     10       5.4596     -0.00000
     11       5.7210     -0.00000
     12       7.7262     -0.00000
     13       8.1888     -0.00000
     14       8.6785     -0.00000
     15       9.9667      0.00000
     16      10.9462      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9161      1.00000
      2      -5.9150      1.00000
      3      -4.5465      1.00000
      4      -2.7162      1.00000
      5      -0.2745      1.00000
      6       1.1989      1.00000
      7       2.1233      1.00000
      8       2.8842      1.01238
      9       3.8005     -0.00040
     10       5.4596     -0.00000
     11       5.7210     -0.00000
     12       7.7262     -0.00000
     13       8.1888     -0.00000
     14       8.6785     -0.00000
     15       9.9666      0.00000
     16      10.8995      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6747      1.00000
      2      -3.6687      1.00000
      3      -2.3139      1.00000
      4      -1.9427      1.00000
      5      -1.0366      1.00000
      6      -0.5260      1.00000
      7       0.5996      1.00000
      8       2.1816      1.00000
      9       2.5830      1.00001
     10       4.6671     -0.00000
     11       4.8730     -0.00000
     12       7.1616     -0.00000
     13       7.6505     -0.00000
     14       9.7824      0.00000
     15       9.9883      0.00000
     16      10.4967      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6747      1.00000
      2      -3.6687      1.00000
      3      -2.3139      1.00000
      4      -1.9427      1.00000
      5      -1.0366      1.00000
      6      -0.5260      1.00000
      7       0.5996      1.00000
      8       2.1816      1.00000
      9       2.5830      1.00001
     10       4.6671     -0.00000
     11       4.8730     -0.00000
     12       7.1616     -0.00000
     13       7.6505     -0.00000
     14       9.7822      0.00000
     15       9.9883      0.00000
     16      10.5033      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6747      1.00000
      2      -3.6687      1.00000
      3      -2.3139      1.00000
      4      -1.9427      1.00000
      5      -1.0366      1.00000
      6      -0.5260      1.00000
      7       0.5996      1.00000
      8       2.1816      1.00000
      9       2.5830      1.00001
     10       4.6671     -0.00000
     11       4.8730     -0.00000
     12       7.1616     -0.00000
     13       7.6505     -0.00000
     14       9.7823      0.00000
     15       9.9863      0.00000
     16      10.5029      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1418      1.00000
      2      -9.1523      1.00000
      3      -7.7978      1.00000
      4      -5.9673      1.00000
      5      -3.4776      1.00000
      6      -0.7549      1.00000
      7       2.5210      1.00000
      8       5.2999     -0.00000
      9       5.9723     -0.00000
     10       8.4855     -0.00000
     11       8.5494     -0.00000
     12      10.9762      0.00000
     13      11.0218      0.00000
     14      11.5653      0.00000
     15      11.7374      0.00000
     16      12.6088      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1418      1.00000
      2      -9.1523      1.00000
      3      -7.7978      1.00000
      4      -5.9673      1.00000
      5      -3.4776      1.00000
      6      -0.7549      1.00000
      7       2.5210      1.00000
      8       5.2999     -0.00000
      9       5.9723     -0.00000
     10       8.4855     -0.00000
     11       8.5494     -0.00000
     12      10.9762      0.00000
     13      11.0218      0.00000
     14      11.5656      0.00000
     15      11.7387      0.00000
     16      12.5837      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1418      1.00000
      2      -9.1523      1.00000
      3      -7.7978      1.00000
      4      -5.9673      1.00000
      5      -3.4776      1.00000
      6      -0.7549      1.00000
      7       2.5210      1.00000
      8       5.2999     -0.00000
      9       5.9723     -0.00000
     10       8.4855     -0.00000
     11       8.5494     -0.00000
     12      10.9762      0.00000
     13      11.0218      0.00000
     14      11.5657      0.00000
     15      11.7408      0.00000
     16      12.5948      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1505      1.00000
      2      -8.1579      1.00000
      3      -6.7984      1.00000
      4      -4.9634      1.00000
      5      -2.4606      1.00000
      6       0.2345      1.00000
      7       3.4462     -0.01963
      8       5.9946     -0.00000
      9       6.7188     -0.00000
     10       7.2861     -0.00000
     11       7.9590     -0.00000
     12       8.9621      0.00000
     13       9.1864      0.00000
     14       9.5880      0.00000
     15       9.8136      0.00000
     16      10.2841      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1505      1.00000
      2      -8.1579      1.00000
      3      -6.7984      1.00000
      4      -4.9634      1.00000
      5      -2.4606      1.00000
      6       0.2345      1.00000
      7       3.4462     -0.01963
      8       5.9946     -0.00000
      9       6.7188     -0.00000
     10       7.2861     -0.00000
     11       7.9590     -0.00000
     12       8.9621      0.00000
     13       9.1864      0.00000
     14       9.5880      0.00000
     15       9.8136      0.00000
     16      10.2846      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1505      1.00000
      2      -8.1579      1.00000
      3      -6.7984      1.00000
      4      -4.9634      1.00000
      5      -2.4606      1.00000
      6       0.2345      1.00000
      7       3.4462     -0.01963
      8       5.9946     -0.00000
      9       6.7188     -0.00000
     10       7.2861     -0.00000
     11       7.9590     -0.00000
     12       8.9621      0.00000
     13       9.1864      0.00000
     14       9.5880      0.00000
     15       9.8136      0.00000
     16      10.2852      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1505      1.00000
      2      -8.1579      1.00000
      3      -6.7984      1.00000
      4      -4.9634      1.00000
      5      -2.4606      1.00000
      6       0.2345      1.00000
      7       3.4462     -0.01963
      8       5.9946     -0.00000
      9       6.7188     -0.00000
     10       7.2861     -0.00000
     11       7.9590     -0.00000
     12       8.9621      0.00000
     13       9.1864      0.00000
     14       9.5880      0.00000
     15       9.8136      0.00000
     16      10.2840      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1505      1.00000
      2      -8.1579      1.00000
      3      -6.7984      1.00000
      4      -4.9634      1.00000
      5      -2.4606      1.00000
      6       0.2345      1.00000
      7       3.4462     -0.01963
      8       5.9946     -0.00000
      9       6.7188     -0.00000
     10       7.2861     -0.00000
     11       7.9590     -0.00000
     12       8.9621      0.00000
     13       9.1864      0.00000
     14       9.5880      0.00000
     15       9.8136      0.00000
     16      10.2862      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1505      1.00000
      2      -8.1579      1.00000
      3      -6.7984      1.00000
      4      -4.9634      1.00000
      5      -2.4606      1.00000
      6       0.2345      1.00000
      7       3.4462     -0.01963
      8       5.9946     -0.00000
      9       6.7188     -0.00000
     10       7.2861     -0.00000
     11       7.9590     -0.00000
     12       8.9621      0.00000
     13       9.1864      0.00000
     14       9.5880      0.00000
     15       9.8136      0.00000
     16      10.2841      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6615      1.00000
      2      -6.6636      1.00000
      3      -5.2973      1.00000
      4      -3.4617      1.00000
      5      -0.9653      1.00000
      6       1.6236      1.00000
      7       3.1848      0.77872
      8       4.2607     -0.00000
      9       5.1515     -0.00000
     10       5.6312     -0.00000
     11       7.1498     -0.00000
     12       7.4966     -0.00000
     13       8.0351     -0.00000
     14       8.4949     -0.00000
     15       9.0582      0.00000
     16       9.6576      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6615      1.00000
      2      -6.6636      1.00000
      3      -5.2973      1.00000
      4      -3.4617      1.00000
      5      -0.9653      1.00000
      6       1.6236      1.00000
      7       3.1848      0.77872
      8       4.2607     -0.00000
      9       5.1515     -0.00000
     10       5.6312     -0.00000
     11       7.1498     -0.00000
     12       7.4966     -0.00000
     13       8.0351     -0.00000
     14       8.4948     -0.00000
     15       9.0582      0.00000
     16       9.6574      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6615      1.00000
      2      -6.6636      1.00000
      3      -5.2973      1.00000
      4      -3.4617      1.00000
      5      -0.9653      1.00000
      6       1.6236      1.00000
      7       3.1848      0.77872
      8       4.2607     -0.00000
      9       5.1515     -0.00000
     10       5.6312     -0.00000
     11       7.1498     -0.00000
     12       7.4966     -0.00000
     13       8.0351     -0.00000
     14       8.4948     -0.00000
     15       9.0582      0.00000
     16       9.6574      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6615      1.00000
      2      -6.6636      1.00000
      3      -5.2973      1.00000
      4      -3.4617      1.00000
      5      -0.9653      1.00000
      6       1.6236      1.00000
      7       3.1848      0.77872
      8       4.2607     -0.00000
      9       5.1515     -0.00000
     10       5.6312     -0.00000
     11       7.1498     -0.00000
     12       7.4966     -0.00000
     13       8.0351     -0.00000
     14       8.4948     -0.00000
     15       9.0582      0.00000
     16       9.6574      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6615      1.00000
      2      -6.6636      1.00000
      3      -5.2973      1.00000
      4      -3.4617      1.00000
      5      -0.9653      1.00000
      6       1.6236      1.00000
      7       3.1848      0.77872
      8       4.2607     -0.00000
      9       5.1515     -0.00000
     10       5.6312     -0.00000
     11       7.1498     -0.00000
     12       7.4966     -0.00000
     13       8.0351     -0.00000
     14       8.4948     -0.00000
     15       9.0582      0.00000
     16       9.6580      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6615      1.00000
      2      -6.6636      1.00000
      3      -5.2973      1.00000
      4      -3.4617      1.00000
      5      -0.9653      1.00000
      6       1.6236      1.00000
      7       3.1848      0.77872
      8       4.2607     -0.00000
      9       5.1515     -0.00000
     10       5.6312     -0.00000
     11       7.1498     -0.00000
     12       7.4966     -0.00000
     13       8.0351     -0.00000
     14       8.4948     -0.00000
     15       9.0582      0.00000
     16       9.6581      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6708      1.00000
      2      -4.6665      1.00000
      3      -3.2983      1.00000
      4      -1.4990      1.00000
      5      -0.2516      1.00000
      6       0.5035      1.00000
      7       1.3515      1.00000
      8       2.4390      1.00000
      9       3.7919     -0.00049
     10       4.0849     -0.00000
     11       6.2535     -0.00000
     12       6.7237     -0.00000
     13       7.7200     -0.00000
     14       8.4692     -0.00000
     15       8.9658      0.00000
     16       9.6388      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6708      1.00000
      2      -4.6665      1.00000
      3      -3.2983      1.00000
      4      -1.4990      1.00000
      5      -0.2516      1.00000
      6       0.5035      1.00000
      7       1.3515      1.00000
      8       2.4390      1.00000
      9       3.7919     -0.00049
     10       4.0849     -0.00000
     11       6.2535     -0.00000
     12       6.7237     -0.00000
     13       7.7200     -0.00000
     14       8.4670     -0.00000
     15       9.0377      0.00000
     16       9.7049      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6708      1.00000
      2      -4.6665      1.00000
      3      -3.2983      1.00000
      4      -1.4990      1.00000
      5      -0.2516      1.00000
      6       0.5035      1.00000
      7       1.3515      1.00000
      8       2.4390      1.00000
      9       3.7919     -0.00049
     10       4.0849     -0.00000
     11       6.2535     -0.00000
     12       6.7237     -0.00000
     13       7.7200     -0.00000
     14       8.4670     -0.00000
     15       8.9627      0.00000
     16       9.3901      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6708      1.00000
      2      -4.6665      1.00000
      3      -3.2983      1.00000
      4      -1.4990      1.00000
      5      -0.2516      1.00000
      6       0.5035      1.00000
      7       1.3515      1.00000
      8       2.4390      1.00000
      9       3.7919     -0.00049
     10       4.0849     -0.00000
     11       6.2535     -0.00000
     12       6.7237     -0.00000
     13       7.7200     -0.00000
     14       8.4673     -0.00000
     15       8.9627      0.00000
     16       9.5220      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6708      1.00000
      2      -4.6665      1.00000
      3      -3.2983      1.00000
      4      -1.4990      1.00000
      5      -0.2516      1.00000
      6       0.5035      1.00000
      7       1.3515      1.00000
      8       2.4390      1.00000
      9       3.7919     -0.00049
     10       4.0849     -0.00000
     11       6.2535     -0.00000
     12       6.7237     -0.00000
     13       7.7200     -0.00000
     14       8.4670     -0.00000
     15       8.9638      0.00000
     16       9.4187      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6708      1.00000
      2      -4.6665      1.00000
      3      -3.2983      1.00000
      4      -1.4990      1.00000
      5      -0.2516      1.00000
      6       0.5035      1.00000
      7       1.3515      1.00000
      8       2.4390      1.00000
      9       3.7919     -0.00049
     10       4.0849     -0.00000
     11       6.2535     -0.00000
     12       6.7237     -0.00000
     13       7.7200     -0.00000
     14       8.4670     -0.00000
     15       8.9627      0.00000
     16       9.3845      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1907      1.00000
      2      -3.1673      1.00000
      3      -2.1854      1.00000
      4      -2.1779      1.00000
      5      -1.0542      1.00000
      6      -0.6660      1.00000
      7       0.8151      1.00000
      8       1.5741      1.00000
      9       3.5905     -0.01962
     10       3.7445     -0.00147
     11       5.8274     -0.00000
     12       6.2200     -0.00000
     13       7.3801     -0.00000
     14       8.2042     -0.00000
     15       9.0384      0.00000
     16       9.3133      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1907      1.00000
      2      -3.1673      1.00000
      3      -2.1854      1.00000
      4      -2.1779      1.00000
      5      -1.0542      1.00000
      6      -0.6660      1.00000
      7       0.8151      1.00000
      8       1.5741      1.00000
      9       3.5905     -0.01962
     10       3.7445     -0.00147
     11       5.8274     -0.00000
     12       6.2200     -0.00000
     13       7.3801     -0.00000
     14       8.2042     -0.00000
     15       9.0383      0.00000
     16       9.3058      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1907      1.00000
      2      -3.1673      1.00000
      3      -2.1854      1.00000
      4      -2.1779      1.00000
      5      -1.0542      1.00000
      6      -0.6660      1.00000
      7       0.8151      1.00000
      8       1.5741      1.00000
      9       3.5905     -0.01962
     10       3.7445     -0.00147
     11       5.8274     -0.00000
     12       6.2200     -0.00000
     13       7.3801     -0.00000
     14       8.2042     -0.00000
     15       9.0383      0.00000
     16       9.3080      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9097      1.00000
      2      -6.9130      1.00000
      3      -5.5476      1.00000
      4      -3.7116      1.00000
      5      -1.2086      1.00000
      6       1.4335      1.00000
      7       4.3351     -0.00000
      8       5.4674     -0.00000
      9       5.8710     -0.00000
     10       6.5272     -0.00000
     11       6.8430     -0.00000
     12       7.3029     -0.00000
     13       7.7893     -0.00000
     14       7.8868     -0.00000
     15       8.0384     -0.00000
     16       9.4180      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9097      1.00000
      2      -6.9130      1.00000
      3      -5.5476      1.00000
      4      -3.7116      1.00000
      5      -1.2086      1.00000
      6       1.4335      1.00000
      7       4.3351     -0.00000
      8       5.4674     -0.00000
      9       5.8710     -0.00000
     10       6.5272     -0.00000
     11       6.8430     -0.00000
     12       7.3029     -0.00000
     13       7.7893     -0.00000
     14       7.8868     -0.00000
     15       8.0384     -0.00000
     16       9.5002      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9097      1.00000
      2      -6.9130      1.00000
      3      -5.5476      1.00000
      4      -3.7116      1.00000
      5      -1.2086      1.00000
      6       1.4335      1.00000
      7       4.3351     -0.00000
      8       5.4674     -0.00000
      9       5.8710     -0.00000
     10       6.5272     -0.00000
     11       6.8430     -0.00000
     12       7.3029     -0.00000
     13       7.7893     -0.00000
     14       7.8868     -0.00000
     15       8.0384     -0.00000
     16       9.4261      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1680      1.00000
      2      -5.1662      1.00000
      3      -3.7961      1.00000
      4      -1.9749      1.00000
      5       0.4399      1.00000
      6       1.9262      1.00000
      7       2.7995      1.00293
      8       3.5414     -0.03062
      9       4.4608     -0.00000
     10       4.6179     -0.00000
     11       5.5258     -0.00000
     12       6.0685     -0.00000
     13       6.6664     -0.00000
     14       7.1788     -0.00000
     15       8.4598     -0.00000
     16       8.8404      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1680      1.00000
      2      -5.1662      1.00000
      3      -3.7961      1.00000
      4      -1.9749      1.00000
      5       0.4399      1.00000
      6       1.9262      1.00000
      7       2.7995      1.00293
      8       3.5414     -0.03062
      9       4.4608     -0.00000
     10       4.6179     -0.00000
     11       5.5258     -0.00000
     12       6.0685     -0.00000
     13       6.6664     -0.00000
     14       7.1788     -0.00000
     15       8.4559     -0.00000
     16       8.8329      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1680      1.00000
      2      -5.1662      1.00000
      3      -3.7961      1.00000
      4      -1.9749      1.00000
      5       0.4399      1.00000
      6       1.9262      1.00000
      7       2.7995      1.00293
      8       3.5414     -0.03062
      9       4.4608     -0.00000
     10       4.6179     -0.00000
     11       5.5258     -0.00000
     12       6.0685     -0.00000
     13       6.6664     -0.00000
     14       7.1788     -0.00000
     15       8.4516     -0.00000
     16       8.8186      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1680      1.00000
      2      -5.1662      1.00000
      3      -3.7961      1.00000
      4      -1.9749      1.00000
      5       0.4399      1.00000
      6       1.9262      1.00000
      7       2.7995      1.00293
      8       3.5414     -0.03062
      9       4.4608     -0.00000
     10       4.6179     -0.00000
     11       5.5258     -0.00000
     12       6.0685     -0.00000
     13       6.6664     -0.00000
     14       7.1788     -0.00000
     15       8.4528     -0.00000
     16       8.8270      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1680      1.00000
      2      -5.1662      1.00000
      3      -3.7961      1.00000
      4      -1.9749      1.00000
      5       0.4399      1.00000
      6       1.9262      1.00000
      7       2.7995      1.00293
      8       3.5414     -0.03062
      9       4.4608     -0.00000
     10       4.6179     -0.00000
     11       5.5258     -0.00000
     12       6.0685     -0.00000
     13       6.6664     -0.00000
     14       7.1788     -0.00000
     15       8.4528     -0.00000
     16       8.8459      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1680      1.00000
      2      -5.1662      1.00000
      3      -3.7961      1.00000
      4      -1.9749      1.00000
      5       0.4399      1.00000
      6       1.9262      1.00000
      7       2.7995      1.00293
      8       3.5414     -0.03062
      9       4.4608     -0.00000
     10       4.6179     -0.00000
     11       5.5258     -0.00000
     12       6.0685     -0.00000
     13       6.6664     -0.00000
     14       7.1788     -0.00000
     15       8.5266     -0.00000
     16       9.0417      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9222      1.00000
      2      -2.9208      1.00000
      3      -1.5717      1.00000
      4      -1.1903      1.00000
      5      -0.3046      1.00000
      6       0.1922      1.00000
      7       1.3261      1.00000
      8       2.8085      1.00349
      9       3.1744      0.81362
     10       4.0915     -0.00000
     11       4.8521     -0.00000
     12       5.6139     -0.00000
     13       5.9087     -0.00000
     14       6.8025     -0.00000
     15       7.9198     -0.00000
     16       8.2855     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9222      1.00000
      2      -2.9208      1.00000
      3      -1.5717      1.00000
      4      -1.1903      1.00000
      5      -0.3046      1.00000
      6       0.1922      1.00000
      7       1.3261      1.00000
      8       2.8085      1.00349
      9       3.1744      0.81362
     10       4.0915     -0.00000
     11       4.8521     -0.00000
     12       5.6139     -0.00000
     13       5.9087     -0.00000
     14       6.8025     -0.00000
     15       7.9192     -0.00000
     16       8.3487     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9222      1.00000
      2      -2.9208      1.00000
      3      -1.5717      1.00000
      4      -1.1903      1.00000
      5      -0.3046      1.00000
      6       0.1922      1.00000
      7       1.3261      1.00000
      8       2.8085      1.00349
      9       3.1744      0.81362
     10       4.0915     -0.00000
     11       4.8521     -0.00000
     12       5.6139     -0.00000
     13       5.9087     -0.00000
     14       6.8025     -0.00000
     15       7.9188     -0.00000
     16       8.3886     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9222      1.00000
      2      -2.9208      1.00000
      3      -1.5717      1.00000
      4      -1.1903      1.00000
      5      -0.3046      1.00000
      6       0.1922      1.00000
      7       1.3261      1.00000
      8       2.8085      1.00349
      9       3.1744      0.81362
     10       4.0915     -0.00000
     11       4.8521     -0.00000
     12       5.6139     -0.00000
     13       5.9087     -0.00000
     14       6.8025     -0.00000
     15       7.9190     -0.00000
     16       8.3125     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9222      1.00000
      2      -2.9208      1.00000
      3      -1.5717      1.00000
      4      -1.1903      1.00000
      5      -0.3046      1.00000
      6       0.1922      1.00000
      7       1.3261      1.00000
      8       2.8085      1.00349
      9       3.1744      0.81362
     10       4.0915     -0.00000
     11       4.8521     -0.00000
     12       5.6139     -0.00000
     13       5.9087     -0.00000
     14       6.8025     -0.00000
     15       7.9197     -0.00000
     16       8.2720     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9222      1.00000
      2      -2.9208      1.00000
      3      -1.5717      1.00000
      4      -1.1903      1.00000
      5      -0.3046      1.00000
      6       0.1922      1.00000
      7       1.3261      1.00000
      8       2.8085      1.00349
      9       3.1744      0.81362
     10       4.0915     -0.00000
     11       4.8521     -0.00000
     12       5.6139     -0.00000
     13       5.9087     -0.00000
     14       6.8025     -0.00000
     15       7.9194     -0.00000
     16       8.4139     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1699      1.00000
      2      -3.1688      1.00000
      3      -1.8076      1.00000
      4      -0.0659      1.00000
      5       1.2186      1.00000
      6       1.2325      1.00000
      7       1.7940      1.00000
      8       2.2078      1.00000
      9       2.9449      1.02529
     10       3.4646     -0.02916
     11       4.2189     -0.00000
     12       5.3035     -0.00000
     13       5.3490     -0.00000
     14       6.0096     -0.00000
     15       7.8750     -0.00000
     16       7.9504     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1699      1.00000
      2      -3.1688      1.00000
      3      -1.8076      1.00000
      4      -0.0659      1.00000
      5       1.2186      1.00000
      6       1.2325      1.00000
      7       1.7940      1.00000
      8       2.2078      1.00000
      9       2.9449      1.02529
     10       3.4646     -0.02916
     11       4.2189     -0.00000
     12       5.3035     -0.00000
     13       5.3490     -0.00000
     14       6.0096     -0.00000
     15       7.8752     -0.00000
     16       7.9127     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1699      1.00000
      2      -3.1688      1.00000
      3      -1.8076      1.00000
      4      -0.0659      1.00000
      5       1.2186      1.00000
      6       1.2325      1.00000
      7       1.7940      1.00000
      8       2.2078      1.00000
      9       2.9449      1.02529
     10       3.4646     -0.02916
     11       4.2189     -0.00000
     12       5.3035     -0.00000
     13       5.3490     -0.00000
     14       6.0096     -0.00000
     15       7.8808     -0.00000
     16       7.9145     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6903      1.00000
      2      -1.6637      1.00000
      3      -0.7249      1.00000
      4      -0.6752      1.00000
      5       0.3970      1.00000
      6       0.7579      1.00000
      7       1.0244      1.00000
      8       1.8050      1.00000
      9       2.3269      1.00000
     10       2.5916      1.00001
     11       3.9160     -0.00002
     12       5.1964     -0.00000
     13       5.4429     -0.00000
     14       5.5996     -0.00000
     15       7.3041     -0.00000
     16       7.6340     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6903      1.00000
      2      -1.6637      1.00000
      3      -0.7249      1.00000
      4      -0.6752      1.00000
      5       0.3970      1.00000
      6       0.7579      1.00000
      7       1.0244      1.00000
      8       1.8050      1.00000
      9       2.3269      1.00000
     10       2.5916      1.00001
     11       3.9160     -0.00002
     12       5.1964     -0.00000
     13       5.4429     -0.00000
     14       5.5996     -0.00000
     15       7.3049     -0.00000
     16       7.6809     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6903      1.00000
      2      -1.6637      1.00000
      3      -0.7249      1.00000
      4      -0.6752      1.00000
      5       0.3970      1.00000
      6       0.7580      1.00000
      7       1.0244      1.00000
      8       1.8050      1.00000
      9       2.3269      1.00000
     10       2.5916      1.00001
     11       3.9160     -0.00002
     12       5.1964     -0.00000
     13       5.4429     -0.00000
     14       5.5996     -0.00000
     15       7.3041     -0.00000
     16       7.6581     -0.00000
 Fermi energy:         3.2554002776

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8848      1.00000
      2      -9.8974      1.00000
      3      -8.5468      1.00000
      4      -6.7210      1.00000
      5      -4.2461      1.00000
      6      -1.5055      1.00000
      7       1.7713      1.00000
      8       4.6557     -0.00000
      9       5.3525     -0.00000
     10       7.9066     -0.00000
     11       7.9993     -0.00000
     12      11.8834      0.00000
     13      12.2030      0.00000
     14      16.0634      0.00000
     15      16.1069      0.00000
     16      16.2858      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6371      1.00000
      2      -9.6491      1.00000
      3      -8.2972      1.00000
      4      -6.4697      1.00000
      5      -3.9894      1.00000
      6      -1.2547      1.00000
      7       2.0255      1.00000
      8       4.8740     -0.00000
      9       5.5603     -0.00000
     10       8.1061     -0.00000
     11       8.1951     -0.00000
     12      12.0226      0.00000
     13      12.2996      0.00000
     14      12.8309      0.00000
     15      13.6372      0.00000
     16      14.2595      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6371      1.00000
      2      -9.6491      1.00000
      3      -8.2972      1.00000
      4      -6.4697      1.00000
      5      -3.9894      1.00000
      6      -1.2547      1.00000
      7       2.0255      1.00000
      8       4.8740     -0.00000
      9       5.5603     -0.00000
     10       8.1061     -0.00000
     11       8.1951     -0.00000
     12      12.0226      0.00000
     13      12.2996      0.00000
     14      12.8309      0.00000
     15      13.6372      0.00000
     16      14.1877      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6371      1.00000
      2      -9.6491      1.00000
      3      -8.2972      1.00000
      4      -6.4697      1.00000
      5      -3.9894      1.00000
      6      -1.2547      1.00000
      7       2.0255      1.00000
      8       4.8740     -0.00000
      9       5.5603     -0.00000
     10       8.1061     -0.00000
     11       8.1951     -0.00000
     12      12.0226      0.00000
     13      12.2996      0.00000
     14      12.8309      0.00000
     15      13.6372      0.00000
     16      14.2049      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8940      1.00000
      2      -8.9038      1.00000
      3      -7.5480      1.00000
      4      -5.7162      1.00000
      5      -3.2224      1.00000
      6      -0.5061      1.00000
      7       2.7606      1.00130
      8       5.5000     -0.00000
      9       6.1741     -0.00000
     10       8.3851     -0.00000
     11       8.7416      0.00000
     12       9.2822      0.00000
     13       9.7620      0.00000
     14      10.8343      0.00000
     15      12.2724      0.00000
     16      12.6413      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8940      1.00000
      2      -8.9038      1.00000
      3      -7.5480      1.00000
      4      -5.7162      1.00000
      5      -3.2224      1.00000
      6      -0.5061      1.00000
      7       2.7606      1.00130
      8       5.5000     -0.00000
      9       6.1741     -0.00000
     10       8.3851     -0.00000
     11       8.7416      0.00000
     12       9.2822      0.00000
     13       9.7620      0.00000
     14      10.8343      0.00000
     15      12.2705      0.00000
     16      12.6244      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8940      1.00000
      2      -8.9038      1.00000
      3      -7.5480      1.00000
      4      -5.7162      1.00000
      5      -3.2224      1.00000
      6      -0.5061      1.00000
      7       2.7606      1.00130
      8       5.5000     -0.00000
      9       6.1741     -0.00000
     10       8.3851     -0.00000
     11       8.7416      0.00000
     12       9.2822      0.00000
     13       9.7620      0.00000
     14      10.8343      0.00000
     15      12.2704      0.00000
     16      12.6240      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6546      1.00000
      2      -7.6601      1.00000
      3      -6.2982      1.00000
      4      -4.4619      1.00000
      5      -1.9566      1.00000
      6       0.7161      1.00000
      7       3.7618     -0.00100
      8       5.0255     -0.00000
      9       6.0099     -0.00000
     10       6.7026     -0.00000
     11       7.1854     -0.00000
     12       7.3428     -0.00000
     13       8.7938      0.00000
     14       9.7178      0.00000
     15       9.9613      0.00000
     16      10.8744      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6546      1.00000
      2      -7.6601      1.00000
      3      -6.2982      1.00000
      4      -4.4619      1.00000
      5      -1.9566      1.00000
      6       0.7161      1.00000
      7       3.7618     -0.00100
      8       5.0255     -0.00000
      9       6.0099     -0.00000
     10       6.7026     -0.00000
     11       7.1854     -0.00000
     12       7.3428     -0.00000
     13       8.7938      0.00000
     14       9.7178      0.00000
     15       9.9613      0.00000
     16      10.8743      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6546      1.00000
      2      -7.6601      1.00000
      3      -6.2982      1.00000
      4      -4.4619      1.00000
      5      -1.9566      1.00000
      6       0.7161      1.00000
      7       3.7618     -0.00100
      8       5.0255     -0.00000
      9       6.0099     -0.00000
     10       6.7026     -0.00000
     11       7.1854     -0.00000
     12       7.3428     -0.00000
     13       8.7938      0.00000
     14       9.7178      0.00000
     15       9.9613      0.00000
     16      10.8743      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9161      1.00000
      2      -5.9150      1.00000
      3      -4.5465      1.00000
      4      -2.7162      1.00000
      5      -0.2745      1.00000
      6       1.1989      1.00000
      7       2.1233      1.00000
      8       2.8842      1.01238
      9       3.8005     -0.00040
     10       5.4596     -0.00000
     11       5.7210     -0.00000
     12       7.7262     -0.00000
     13       8.1888     -0.00000
     14       8.6785     -0.00000
     15       9.9666      0.00000
     16      10.8996      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9161      1.00000
      2      -5.9150      1.00000
      3      -4.5465      1.00000
      4      -2.7162      1.00000
      5      -0.2745      1.00000
      6       1.1989      1.00000
      7       2.1233      1.00000
      8       2.8842      1.01238
      9       3.8005     -0.00040
     10       5.4596     -0.00000
     11       5.7210     -0.00000
     12       7.7262     -0.00000
     13       8.1888     -0.00000
     14       8.6785     -0.00000
     15       9.9667      0.00000
     16      10.9142      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9161      1.00000
      2      -5.9150      1.00000
      3      -4.5465      1.00000
      4      -2.7162      1.00000
      5      -0.2745      1.00000
      6       1.1989      1.00000
      7       2.1233      1.00000
      8       2.8842      1.01238
      9       3.8005     -0.00040
     10       5.4596     -0.00000
     11       5.7210     -0.00000
     12       7.7262     -0.00000
     13       8.1888     -0.00000
     14       8.6785     -0.00000
     15       9.9667      0.00000
     16      10.9394      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6747      1.00000
      2      -3.6687      1.00000
      3      -2.3139      1.00000
      4      -1.9427      1.00000
      5      -1.0366      1.00000
      6      -0.5260      1.00000
      7       0.5996      1.00000
      8       2.1816      1.00000
      9       2.5830      1.00001
     10       4.6671     -0.00000
     11       4.8730     -0.00000
     12       7.1616     -0.00000
     13       7.6505     -0.00000
     14       9.7822      0.00000
     15       9.9890      0.00000
     16      10.4970      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6747      1.00000
      2      -3.6687      1.00000
      3      -2.3139      1.00000
      4      -1.9427      1.00000
      5      -1.0366      1.00000
      6      -0.5260      1.00000
      7       0.5996      1.00000
      8       2.1816      1.00000
      9       2.5830      1.00001
     10       4.6671     -0.00000
     11       4.8730     -0.00000
     12       7.1616     -0.00000
     13       7.6505     -0.00000
     14       9.7851      0.00000
     15       9.9950      0.00000
     16      10.4492      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6747      1.00000
      2      -3.6687      1.00000
      3      -2.3139      1.00000
      4      -1.9427      1.00000
      5      -1.0366      1.00000
      6      -0.5260      1.00000
      7       0.5996      1.00000
      8       2.1816      1.00000
      9       2.5830      1.00001
     10       4.6671     -0.00000
     11       4.8730     -0.00000
     12       7.1616     -0.00000
     13       7.6505     -0.00000
     14       9.7823      0.00000
     15       9.9871      0.00000
     16      10.4993      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1418      1.00000
      2      -9.1523      1.00000
      3      -7.7978      1.00000
      4      -5.9673      1.00000
      5      -3.4776      1.00000
      6      -0.7549      1.00000
      7       2.5210      1.00000
      8       5.2999     -0.00000
      9       5.9723     -0.00000
     10       8.4855     -0.00000
     11       8.5494     -0.00000
     12      10.9762      0.00000
     13      11.0218      0.00000
     14      11.5657      0.00000
     15      11.7388      0.00000
     16      12.5800      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1418      1.00000
      2      -9.1523      1.00000
      3      -7.7978      1.00000
      4      -5.9673      1.00000
      5      -3.4776      1.00000
      6      -0.7549      1.00000
      7       2.5210      1.00000
      8       5.2999     -0.00000
      9       5.9723     -0.00000
     10       8.4855     -0.00000
     11       8.5494     -0.00000
     12      10.9762      0.00000
     13      11.0218      0.00000
     14      11.5657      0.00000
     15      11.7373      0.00000
     16      12.5861      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1418      1.00000
      2      -9.1523      1.00000
      3      -7.7978      1.00000
      4      -5.9673      1.00000
      5      -3.4776      1.00000
      6      -0.7549      1.00000
      7       2.5210      1.00000
      8       5.2999     -0.00000
      9       5.9723     -0.00000
     10       8.4855     -0.00000
     11       8.5494     -0.00000
     12      10.9762      0.00000
     13      11.0218      0.00000
     14      11.5655      0.00000
     15      11.7382      0.00000
     16      12.5679      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1505      1.00000
      2      -8.1579      1.00000
      3      -6.7984      1.00000
      4      -4.9634      1.00000
      5      -2.4606      1.00000
      6       0.2345      1.00000
      7       3.4462     -0.01963
      8       5.9946     -0.00000
      9       6.7188     -0.00000
     10       7.2861     -0.00000
     11       7.9590     -0.00000
     12       8.9621      0.00000
     13       9.1864      0.00000
     14       9.5880      0.00000
     15       9.8136      0.00000
     16      10.2921      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1505      1.00000
      2      -8.1579      1.00000
      3      -6.7984      1.00000
      4      -4.9634      1.00000
      5      -2.4606      1.00000
      6       0.2345      1.00000
      7       3.4462     -0.01963
      8       5.9946     -0.00000
      9       6.7188     -0.00000
     10       7.2861     -0.00000
     11       7.9590     -0.00000
     12       8.9621      0.00000
     13       9.1864      0.00000
     14       9.5880      0.00000
     15       9.8136      0.00000
     16      10.2920      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1505      1.00000
      2      -8.1579      1.00000
      3      -6.7984      1.00000
      4      -4.9634      1.00000
      5      -2.4606      1.00000
      6       0.2345      1.00000
      7       3.4462     -0.01963
      8       5.9946     -0.00000
      9       6.7188     -0.00000
     10       7.2861     -0.00000
     11       7.9590     -0.00000
     12       8.9621      0.00000
     13       9.1864      0.00000
     14       9.5880      0.00000
     15       9.8136      0.00000
     16      10.2859      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1505      1.00000
      2      -8.1579      1.00000
      3      -6.7984      1.00000
      4      -4.9634      1.00000
      5      -2.4606      1.00000
      6       0.2345      1.00000
      7       3.4462     -0.01963
      8       5.9946     -0.00000
      9       6.7188     -0.00000
     10       7.2861     -0.00000
     11       7.9590     -0.00000
     12       8.9621      0.00000
     13       9.1864      0.00000
     14       9.5880      0.00000
     15       9.8136      0.00000
     16      10.2845      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1505      1.00000
      2      -8.1579      1.00000
      3      -6.7984      1.00000
      4      -4.9634      1.00000
      5      -2.4606      1.00000
      6       0.2345      1.00000
      7       3.4462     -0.01963
      8       5.9946     -0.00000
      9       6.7188     -0.00000
     10       7.2861     -0.00000
     11       7.9590     -0.00000
     12       8.9621      0.00000
     13       9.1864      0.00000
     14       9.5880      0.00000
     15       9.8136      0.00000
     16      10.2840      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1505      1.00000
      2      -8.1579      1.00000
      3      -6.7984      1.00000
      4      -4.9634      1.00000
      5      -2.4606      1.00000
      6       0.2345      1.00000
      7       3.4462     -0.01963
      8       5.9946     -0.00000
      9       6.7188     -0.00000
     10       7.2861     -0.00000
     11       7.9590     -0.00000
     12       8.9621      0.00000
     13       9.1864      0.00000
     14       9.5880      0.00000
     15       9.8136      0.00000
     16      10.2844      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6615      1.00000
      2      -6.6636      1.00000
      3      -5.2973      1.00000
      4      -3.4617      1.00000
      5      -0.9653      1.00000
      6       1.6236      1.00000
      7       3.1848      0.77872
      8       4.2607     -0.00000
      9       5.1515     -0.00000
     10       5.6312     -0.00000
     11       7.1498     -0.00000
     12       7.4966     -0.00000
     13       8.0351     -0.00000
     14       8.4948     -0.00000
     15       9.0582      0.00000
     16       9.6575      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6615      1.00000
      2      -6.6636      1.00000
      3      -5.2973      1.00000
      4      -3.4617      1.00000
      5      -0.9653      1.00000
      6       1.6236      1.00000
      7       3.1848      0.77872
      8       4.2607     -0.00000
      9       5.1515     -0.00000
     10       5.6312     -0.00000
     11       7.1498     -0.00000
     12       7.4966     -0.00000
     13       8.0351     -0.00000
     14       8.4948     -0.00000
     15       9.0582      0.00000
     16       9.6600      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6615      1.00000
      2      -6.6636      1.00000
      3      -5.2973      1.00000
      4      -3.4617      1.00000
      5      -0.9653      1.00000
      6       1.6236      1.00000
      7       3.1848      0.77872
      8       4.2607     -0.00000
      9       5.1515     -0.00000
     10       5.6312     -0.00000
     11       7.1498     -0.00000
     12       7.4966     -0.00000
     13       8.0351     -0.00000
     14       8.4948     -0.00000
     15       9.0582      0.00000
     16       9.6574      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6615      1.00000
      2      -6.6636      1.00000
      3      -5.2973      1.00000
      4      -3.4617      1.00000
      5      -0.9653      1.00000
      6       1.6236      1.00000
      7       3.1848      0.77872
      8       4.2607     -0.00000
      9       5.1515     -0.00000
     10       5.6312     -0.00000
     11       7.1498     -0.00000
     12       7.4966     -0.00000
     13       8.0351     -0.00000
     14       8.4948     -0.00000
     15       9.0582      0.00000
     16       9.6576      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6615      1.00000
      2      -6.6636      1.00000
      3      -5.2973      1.00000
      4      -3.4617      1.00000
      5      -0.9653      1.00000
      6       1.6236      1.00000
      7       3.1848      0.77872
      8       4.2607     -0.00000
      9       5.1515     -0.00000
     10       5.6312     -0.00000
     11       7.1498     -0.00000
     12       7.4966     -0.00000
     13       8.0351     -0.00000
     14       8.4948     -0.00000
     15       9.0582      0.00000
     16       9.6574      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6615      1.00000
      2      -6.6636      1.00000
      3      -5.2973      1.00000
      4      -3.4617      1.00000
      5      -0.9653      1.00000
      6       1.6236      1.00000
      7       3.1848      0.77872
      8       4.2607     -0.00000
      9       5.1515     -0.00000
     10       5.6312     -0.00000
     11       7.1498     -0.00000
     12       7.4966     -0.00000
     13       8.0351     -0.00000
     14       8.4949     -0.00000
     15       9.0582      0.00000
     16       9.6580      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6708      1.00000
      2      -4.6665      1.00000
      3      -3.2983      1.00000
      4      -1.4990      1.00000
      5      -0.2516      1.00000
      6       0.5035      1.00000
      7       1.3515      1.00000
      8       2.4390      1.00000
      9       3.7919     -0.00049
     10       4.0849     -0.00000
     11       6.2535     -0.00000
     12       6.7237     -0.00000
     13       7.7200     -0.00000
     14       8.4670     -0.00000
     15       8.9632      0.00000
     16       9.4184      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6708      1.00000
      2      -4.6665      1.00000
      3      -3.2983      1.00000
      4      -1.4990      1.00000
      5      -0.2516      1.00000
      6       0.5035      1.00000
      7       1.3515      1.00000
      8       2.4390      1.00000
      9       3.7919     -0.00049
     10       4.0849     -0.00000
     11       6.2535     -0.00000
     12       6.7237     -0.00000
     13       7.7200     -0.00000
     14       8.4673     -0.00000
     15       8.9656      0.00000
     16       9.6658      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6708      1.00000
      2      -4.6665      1.00000
      3      -3.2983      1.00000
      4      -1.4990      1.00000
      5      -0.2516      1.00000
      6       0.5035      1.00000
      7       1.3515      1.00000
      8       2.4390      1.00000
      9       3.7919     -0.00049
     10       4.0849     -0.00000
     11       6.2535     -0.00000
     12       6.7237     -0.00000
     13       7.7200     -0.00000
     14       8.4670     -0.00000
     15       8.9627      0.00000
     16       9.3872      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6708      1.00000
      2      -4.6665      1.00000
      3      -3.2983      1.00000
      4      -1.4990      1.00000
      5      -0.2516      1.00000
      6       0.5035      1.00000
      7       1.3515      1.00000
      8       2.4390      1.00000
      9       3.7919     -0.00049
     10       4.0849     -0.00000
     11       6.2535     -0.00000
     12       6.7237     -0.00000
     13       7.7200     -0.00000
     14       8.4670     -0.00000
     15       8.9628      0.00000
     16       9.3847      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6708      1.00000
      2      -4.6665      1.00000
      3      -3.2983      1.00000
      4      -1.4990      1.00000
      5      -0.2516      1.00000
      6       0.5035      1.00000
      7       1.3515      1.00000
      8       2.4390      1.00000
      9       3.7919     -0.00049
     10       4.0849     -0.00000
     11       6.2535     -0.00000
     12       6.7237     -0.00000
     13       7.7200     -0.00000
     14       8.4670     -0.00000
     15       8.9628      0.00000
     16       9.4109      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6708      1.00000
      2      -4.6665      1.00000
      3      -3.2983      1.00000
      4      -1.4990      1.00000
      5      -0.2516      1.00000
      6       0.5035      1.00000
      7       1.3515      1.00000
      8       2.4390      1.00000
      9       3.7919     -0.00049
     10       4.0849     -0.00000
     11       6.2535     -0.00000
     12       6.7237     -0.00000
     13       7.7200     -0.00000
     14       8.4670     -0.00000
     15       8.9631      0.00000
     16       9.6283      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1907      1.00000
      2      -3.1673      1.00000
      3      -2.1854      1.00000
      4      -2.1779      1.00000
      5      -1.0542      1.00000
      6      -0.6660      1.00000
      7       0.8151      1.00000
      8       1.5741      1.00000
      9       3.5905     -0.01962
     10       3.7445     -0.00147
     11       5.8274     -0.00000
     12       6.2200     -0.00000
     13       7.3801     -0.00000
     14       8.2042     -0.00000
     15       9.0384      0.00000
     16       9.3066      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1907      1.00000
      2      -3.1673      1.00000
      3      -2.1854      1.00000
      4      -2.1779      1.00000
      5      -1.0542      1.00000
      6      -0.6660      1.00000
      7       0.8151      1.00000
      8       1.5741      1.00000
      9       3.5905     -0.01962
     10       3.7445     -0.00147
     11       5.8274     -0.00000
     12       6.2200     -0.00000
     13       7.3801     -0.00000
     14       8.2042     -0.00000
     15       9.0383      0.00000
     16       9.3062      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1907      1.00000
      2      -3.1673      1.00000
      3      -2.1854      1.00000
      4      -2.1779      1.00000
      5      -1.0542      1.00000
      6      -0.6660      1.00000
      7       0.8151      1.00000
      8       1.5741      1.00000
      9       3.5905     -0.01962
     10       3.7445     -0.00147
     11       5.8274     -0.00000
     12       6.2200     -0.00000
     13       7.3801     -0.00000
     14       8.2042     -0.00000
     15       9.0383      0.00000
     16       9.3056      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9097      1.00000
      2      -6.9130      1.00000
      3      -5.5476      1.00000
      4      -3.7116      1.00000
      5      -1.2086      1.00000
      6       1.4335      1.00000
      7       4.3351     -0.00000
      8       5.4674     -0.00000
      9       5.8710     -0.00000
     10       6.5272     -0.00000
     11       6.8430     -0.00000
     12       7.3029     -0.00000
     13       7.7893     -0.00000
     14       7.8868     -0.00000
     15       8.0384     -0.00000
     16       9.6454      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9097      1.00000
      2      -6.9130      1.00000
      3      -5.5476      1.00000
      4      -3.7116      1.00000
      5      -1.2086      1.00000
      6       1.4335      1.00000
      7       4.3351     -0.00000
      8       5.4674     -0.00000
      9       5.8710     -0.00000
     10       6.5272     -0.00000
     11       6.8430     -0.00000
     12       7.3029     -0.00000
     13       7.7893     -0.00000
     14       7.8868     -0.00000
     15       8.0384     -0.00000
     16       9.6297      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9097      1.00000
      2      -6.9130      1.00000
      3      -5.5476      1.00000
      4      -3.7116      1.00000
      5      -1.2086      1.00000
      6       1.4335      1.00000
      7       4.3351     -0.00000
      8       5.4674     -0.00000
      9       5.8710     -0.00000
     10       6.5272     -0.00000
     11       6.8430     -0.00000
     12       7.3029     -0.00000
     13       7.7893     -0.00000
     14       7.8868     -0.00000
     15       8.0384     -0.00000
     16       9.4334      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1680      1.00000
      2      -5.1662      1.00000
      3      -3.7961      1.00000
      4      -1.9749      1.00000
      5       0.4399      1.00000
      6       1.9262      1.00000
      7       2.7995      1.00293
      8       3.5414     -0.03062
      9       4.4608     -0.00000
     10       4.6179     -0.00000
     11       5.5258     -0.00000
     12       6.0685     -0.00000
     13       6.6664     -0.00000
     14       7.1788     -0.00000
     15       8.4515     -0.00000
     16       8.8242      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1680      1.00000
      2      -5.1662      1.00000
      3      -3.7961      1.00000
      4      -1.9749      1.00000
      5       0.4399      1.00000
      6       1.9262      1.00000
      7       2.7995      1.00293
      8       3.5414     -0.03062
      9       4.4608     -0.00000
     10       4.6179     -0.00000
     11       5.5258     -0.00000
     12       6.0685     -0.00000
     13       6.6664     -0.00000
     14       7.1788     -0.00000
     15       8.4893     -0.00000
     16       8.9706      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1680      1.00000
      2      -5.1662      1.00000
      3      -3.7961      1.00000
      4      -1.9749      1.00000
      5       0.4399      1.00000
      6       1.9262      1.00000
      7       2.7995      1.00293
      8       3.5414     -0.03062
      9       4.4608     -0.00000
     10       4.6179     -0.00000
     11       5.5258     -0.00000
     12       6.0685     -0.00000
     13       6.6664     -0.00000
     14       7.1788     -0.00000
     15       8.4658     -0.00000
     16       8.8721      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1680      1.00000
      2      -5.1662      1.00000
      3      -3.7961      1.00000
      4      -1.9749      1.00000
      5       0.4399      1.00000
      6       1.9262      1.00000
      7       2.7995      1.00293
      8       3.5414     -0.03062
      9       4.4608     -0.00000
     10       4.6179     -0.00000
     11       5.5258     -0.00000
     12       6.0685     -0.00000
     13       6.6664     -0.00000
     14       7.1788     -0.00000
     15       8.4511     -0.00000
     16       8.8226      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1680      1.00000
      2      -5.1662      1.00000
      3      -3.7961      1.00000
      4      -1.9749      1.00000
      5       0.4399      1.00000
      6       1.9262      1.00000
      7       2.7995      1.00293
      8       3.5414     -0.03062
      9       4.4608     -0.00000
     10       4.6179     -0.00000
     11       5.5258     -0.00000
     12       6.0685     -0.00000
     13       6.6664     -0.00000
     14       7.1788     -0.00000
     15       8.4533     -0.00000
     16       8.9692      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1680      1.00000
      2      -5.1662      1.00000
      3      -3.7961      1.00000
      4      -1.9749      1.00000
      5       0.4399      1.00000
      6       1.9262      1.00000
      7       2.7995      1.00293
      8       3.5414     -0.03062
      9       4.4608     -0.00000
     10       4.6179     -0.00000
     11       5.5258     -0.00000
     12       6.0685     -0.00000
     13       6.6664     -0.00000
     14       7.1788     -0.00000
     15       8.5028     -0.00000
     16       8.9081      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9222      1.00000
      2      -2.9208      1.00000
      3      -1.5717      1.00000
      4      -1.1903      1.00000
      5      -0.3046      1.00000
      6       0.1922      1.00000
      7       1.3261      1.00000
      8       2.8085      1.00349
      9       3.1744      0.81362
     10       4.0915     -0.00000
     11       4.8521     -0.00000
     12       5.6139     -0.00000
     13       5.9087     -0.00000
     14       6.8025     -0.00000
     15       7.9185     -0.00000
     16       8.2792     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9222      1.00000
      2      -2.9208      1.00000
      3      -1.5717      1.00000
      4      -1.1903      1.00000
      5      -0.3046      1.00000
      6       0.1922      1.00000
      7       1.3261      1.00000
      8       2.8085      1.00349
      9       3.1744      0.81362
     10       4.0915     -0.00000
     11       4.8521     -0.00000
     12       5.6139     -0.00000
     13       5.9087     -0.00000
     14       6.8025     -0.00000
     15       7.9185     -0.00000
     16       8.3134     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9222      1.00000
      2      -2.9208      1.00000
      3      -1.5717      1.00000
      4      -1.1903      1.00000
      5      -0.3046      1.00000
      6       0.1922      1.00000
      7       1.3261      1.00000
      8       2.8085      1.00349
      9       3.1744      0.81362
     10       4.0915     -0.00000
     11       4.8521     -0.00000
     12       5.6139     -0.00000
     13       5.9087     -0.00000
     14       6.8025     -0.00000
     15       7.9184     -0.00000
     16       8.2833     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9222      1.00000
      2      -2.9208      1.00000
      3      -1.5717      1.00000
      4      -1.1903      1.00000
      5      -0.3046      1.00000
      6       0.1922      1.00000
      7       1.3261      1.00000
      8       2.8085      1.00349
      9       3.1744      0.81362
     10       4.0915     -0.00000
     11       4.8521     -0.00000
     12       5.6139     -0.00000
     13       5.9087     -0.00000
     14       6.8025     -0.00000
     15       7.9189     -0.00000
     16       8.4265     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9222      1.00000
      2      -2.9208      1.00000
      3      -1.5717      1.00000
      4      -1.1903      1.00000
      5      -0.3046      1.00000
      6       0.1922      1.00000
      7       1.3261      1.00000
      8       2.8085      1.00349
      9       3.1744      0.81362
     10       4.0915     -0.00000
     11       4.8521     -0.00000
     12       5.6139     -0.00000
     13       5.9087     -0.00000
     14       6.8025     -0.00000
     15       7.9187     -0.00000
     16       8.3499     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9222      1.00000
      2      -2.9208      1.00000
      3      -1.5717      1.00000
      4      -1.1903      1.00000
      5      -0.3046      1.00000
      6       0.1922      1.00000
      7       1.3261      1.00000
      8       2.8085      1.00349
      9       3.1744      0.81362
     10       4.0915     -0.00000
     11       4.8521     -0.00000
     12       5.6139     -0.00000
     13       5.9087     -0.00000
     14       6.8025     -0.00000
     15       7.9225     -0.00000
     16       8.3330     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1699      1.00000
      2      -3.1688      1.00000
      3      -1.8076      1.00000
      4      -0.0659      1.00000
      5       1.2186      1.00000
      6       1.2325      1.00000
      7       1.7940      1.00000
      8       2.2078      1.00000
      9       2.9449      1.02529
     10       3.4646     -0.02916
     11       4.2189     -0.00000
     12       5.3035     -0.00000
     13       5.3490     -0.00000
     14       6.0096     -0.00000
     15       7.8798     -0.00000
     16       7.9237     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1699      1.00000
      2      -3.1688      1.00000
      3      -1.8076      1.00000
      4      -0.0659      1.00000
      5       1.2186      1.00000
      6       1.2325      1.00000
      7       1.7940      1.00000
      8       2.2078      1.00000
      9       2.9449      1.02529
     10       3.4646     -0.02916
     11       4.2189     -0.00000
     12       5.3035     -0.00000
     13       5.3490     -0.00000
     14       6.0096     -0.00000
     15       7.8693     -0.00000
     16       7.9133     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1699      1.00000
      2      -3.1688      1.00000
      3      -1.8076      1.00000
      4      -0.0659      1.00000
      5       1.2186      1.00000
      6       1.2325      1.00000
      7       1.7940      1.00000
      8       2.2078      1.00000
      9       2.9449      1.02529
     10       3.4646     -0.02916
     11       4.2189     -0.00000
     12       5.3035     -0.00000
     13       5.3490     -0.00000
     14       6.0096     -0.00000
     15       7.8784     -0.00000
     16       7.9161     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6903      1.00000
      2      -1.6637      1.00000
      3      -0.7249      1.00000
      4      -0.6752      1.00000
      5       0.3970      1.00000
      6       0.7579      1.00000
      7       1.0244      1.00000
      8       1.8050      1.00000
      9       2.3269      1.00000
     10       2.5916      1.00001
     11       3.9160     -0.00002
     12       5.1964     -0.00000
     13       5.4429     -0.00000
     14       5.5996     -0.00000
     15       7.3046     -0.00000
     16       7.6655     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6903      1.00000
      2      -1.6637      1.00000
      3      -0.7249      1.00000
      4      -0.6752      1.00000
      5       0.3970      1.00000
      6       0.7579      1.00000
      7       1.0244      1.00000
      8       1.8050      1.00000
      9       2.3269      1.00000
     10       2.5916      1.00001
     11       3.9160     -0.00002
     12       5.1964     -0.00000
     13       5.4429     -0.00000
     14       5.5996     -0.00000
     15       7.3043     -0.00000
     16       7.6346     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6903      1.00000
      2      -1.6637      1.00000
      3      -0.7249      1.00000
      4      -0.6752      1.00000
      5       0.3970      1.00000
      6       0.7579      1.00000
      7       1.0244      1.00000
      8       1.8050      1.00000
      9       2.3269      1.00000
     10       2.5916      1.00001
     11       3.9160     -0.00002
     12       5.1964     -0.00000
     13       5.4429     -0.00000
     14       5.5996     -0.00000
     15       7.3042     -0.00000
     16       7.6389     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.063  13.764  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.764  23.489  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.757  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.757
 pseudopotential strength for first ion, spin component:           2
  8.063  13.764   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.764  23.489   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880   0.000   0.000   5.466   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466   0.000   0.000  15.757  -0.000   0.000
 -0.006  -0.010   0.000   5.469  -0.000  -0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.757
 total augmentation occupancy for first ion, spin component:           1
116.406 -62.170  -0.000  -0.150  -0.000   0.000  -0.011   0.000
-62.170  33.204   0.000   0.071   0.000  -0.000   0.007  -0.000
 -0.000   0.000   2.108  -0.000  -0.000  -0.327   0.000   0.000
 -0.150   0.071  -0.000   1.617   0.000   0.000  -0.249  -0.000
 -0.000   0.000  -0.000   0.000   2.108   0.000  -0.000  -0.327
  0.000  -0.000  -0.327   0.000   0.000   0.051  -0.000  -0.000
 -0.011   0.007   0.000  -0.249  -0.000  -0.000   0.038   0.000
  0.000  -0.000   0.000  -0.000  -0.327  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0009: real time      0.0009
    FORHF :  cpu time    199.5865: real time    200.4384
    FORNL :  cpu time      0.0789: real time      0.0792
    FORCOR:  cpu time      1.1799: real time      1.1831
    OFIELD:  cpu time      0.0002: real time      0.0002

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.476E-05 0.145E-05 0.183E+03   0.487E-13 0.291E-13 -.182E+03   0.523E-05 -.177E-05 -.104E+01
   0.584E-05 -.145E-05 0.930E+02   0.210E-14 0.583E-14 -.930E+02   -.756E-05 0.123E-05 0.310E-01
   -.921E-06 -.307E-06 -.207E+00   -.150E-12 -.902E-13 0.214E+00   0.182E-05 0.660E-06 -.197E-02
   0.462E-05 0.907E-06 -.934E+02   0.145E-12 0.814E-13 0.934E+02   -.595E-05 -.889E-06 0.598E-01
   -.603E-05 0.212E-05 -.182E+03   -.412E-13 -.227E-13 0.181E+03   0.664E-05 -.274E-05 0.951E+00
 -----------------------------------------------------------------------------------------------
   -.194E-05 0.253E-05 0.138E-01   0.439E-14 0.346E-14 0.284E-13   0.180E-06 -.350E-05 -.269E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001      0.000000     -0.010280
      0.00000      0.00000      2.36662        -0.000002     -0.000000      0.025676
      1.42873      0.82488      4.66622         0.000000      0.000000      0.002993
      2.85746      1.64976      6.96583        -0.000001      0.000000      0.011414
      0.00000      0.00000      9.35040         0.000001     -0.000000     -0.029804
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000001      0.011194


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89023230 eV

  energy  without entropy=      -13.89170265  energy(sigma->0) =      -13.89072241
 
 d Force = 0.4423381E-07[-0.111E-06, 0.199E-06]  d Energy =-0.4293310E-07 0.872E-07
 d Force =-0.5747411E-02[-0.575E-02,-0.575E-02]  d Ewald  =-0.5747411E-02 0.512E-11


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


    POTLOK:  cpu time      1.1879: real time      1.1912


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




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


    WAVPRE:  cpu time      0.0034: real time      0.0687
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0508: real time      0.0510
    POTLOK:  cpu time      1.1877: real time      1.1904
    EDDIAG:  cpu time    253.7924: real time    254.7420
    CHARGE:  cpu time      0.1106: real time      0.1109
 writing wavefunctions
     LOOP+:  cpu time   3000.4008: real time   3011.9848


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


    POTLOK:  cpu time      0.4176: real time      0.4189
    SETDIJ:  cpu time      0.7642: real time      0.7655
    TRIAL :  cpu time    255.0708: real time    256.0051
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1115: real time      0.1119
    --------------------------------------------
      LOOP:  cpu time    256.3713: real time    257.3795

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3051057E-03  (-0.1146104E-02)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0011306 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.06842049
  -Hartree energ DENC   =      -708.61177072
  -exchange      EXHF   =        33.32772856
  -V(xc)+E(xc)   XCENC  =       -83.53582040
  PAW double counting   =    101751.08163782  -101650.12857649
  entropy T*S    EENTRO =         0.00155805
  eigenvalues    EBANDS =       -34.67447364
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88991913 eV

  energy without entropy =      -13.89147718  energy(sigma->0) =      -13.89043848
  exchange ACFDT corr.  =        -0.00225784  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4211: real time      0.4224
    SETDIJ:  cpu time      0.7643: real time      0.7656
    TRIAL :  cpu time    255.1682: real time    256.1090
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1111: real time      0.1115
    --------------------------------------------
      LOOP:  cpu time    256.4672: real time    257.4111

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7571847E-04  (-0.1065839E-02)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0011294 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.06842049
  -Hartree energ DENC   =      -708.69043632
  -exchange      EXHF   =        33.32818345
  -V(xc)+E(xc)   XCENC  =       -83.53566577
  PAW double counting   =    101752.03944338  -101651.08635891
  entropy T*S    EENTRO =         0.00156543
  eigenvalues    EBANDS =       -34.59637204
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88984341 eV

  energy without entropy =      -13.89140884  energy(sigma->0) =      -13.89036522
  exchange ACFDT corr.  =        -0.00225562  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4204: real time      0.4217
    SETDIJ:  cpu time      0.7643: real time      0.7656
    TRIAL :  cpu time    254.7444: real time    255.6948
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1116: real time      0.1120
    --------------------------------------------
      LOOP:  cpu time    256.0432: real time    256.9968

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3852730E-03  (-0.4762430E-04)
 number of electron      15.0000000 magnetization      -0.0000002
 augmentation part       -0.0011281 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.06842049
  -Hartree energ DENC   =      -708.73788220
  -exchange      EXHF   =        33.32860656
  -V(xc)+E(xc)   XCENC  =       -83.53552769
  PAW double counting   =    101752.88665526  -101651.93361062
  entropy T*S    EENTRO =         0.00156211
  eigenvalues    EBANDS =       -34.54984015
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89022868 eV

  energy without entropy =      -13.89179079  energy(sigma->0) =      -13.89074938
  exchange ACFDT corr.  =        -0.00225274  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4211: real time      0.4227
    SETDIJ:  cpu time      0.7657: real time      0.7674
    TRIAL :  cpu time    254.5447: real time    255.5516
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1118: real time      0.1122
    --------------------------------------------
      LOOP:  cpu time    255.8459: real time    256.8564

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3854529E-04  (-0.1524856E-03)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0011270 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.06842049
  -Hartree energ DENC   =      -708.72285855
  -exchange      EXHF   =        33.32874393
  -V(xc)+E(xc)   XCENC  =       -83.53548557
  PAW double counting   =    101753.13235298  -101652.17931396
  entropy T*S    EENTRO =         0.00155772
  eigenvalues    EBANDS =       -34.56507291
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89026723 eV

  energy without entropy =      -13.89182495  energy(sigma->0) =      -13.89078647
  exchange ACFDT corr.  =        -0.00225255  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4217: real time      0.4232
    SETDIJ:  cpu time      0.7654: real time      0.7668
    TRIAL :  cpu time    254.4988: real time    255.4449
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1115: real time      0.1119
    --------------------------------------------
      LOOP:  cpu time    255.8000: real time    256.7493

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1137865E-04  (-0.1543984E-03)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0011260 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.06842049
  -Hartree energ DENC   =      -708.70188350
  -exchange      EXHF   =        33.32875403
  -V(xc)+E(xc)   XCENC  =       -83.53548573
  PAW double counting   =    101752.82586314  -101651.87275934
  entropy T*S    EENTRO =         0.00155958
  eigenvalues    EBANDS =       -34.58610691
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89025585 eV

  energy without entropy =      -13.89181543  energy(sigma->0) =      -13.89077571
  exchange ACFDT corr.  =        -0.00225317  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4210: real time      0.4223
    SETDIJ:  cpu time      0.7656: real time      0.7668
    TRIAL :  cpu time    255.2502: real time    256.1846
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1112: real time      0.1115
    --------------------------------------------
      LOOP:  cpu time    256.5505: real time    257.4879

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5455887E-04  (-0.1044147E-04)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0011252 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.06842049
  -Hartree energ DENC   =      -708.70749960
  -exchange      EXHF   =        33.32878061
  -V(xc)+E(xc)   XCENC  =       -83.53547948
  PAW double counting   =    101752.35142524  -101651.39830178
  entropy T*S    EENTRO =         0.00156125
  eigenvalues    EBANDS =       -34.58059972
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89031041 eV

  energy without entropy =      -13.89187166  energy(sigma->0) =      -13.89083083
  exchange ACFDT corr.  =        -0.00225278  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4196: real time      0.4210
    SETDIJ:  cpu time      0.7678: real time      0.7691
    TRIAL :  cpu time    254.9198: real time    255.8573
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1109: real time      0.1114
    --------------------------------------------
      LOOP:  cpu time    256.2207: real time    257.1613

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8676122E-05  (-0.2080790E-04)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0011245 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.06842049
  -Hartree energ DENC   =      -708.71624965
  -exchange      EXHF   =        33.32877828
  -V(xc)+E(xc)   XCENC  =       -83.53548110
  PAW double counting   =    101751.99881559  -101651.04568430
  entropy T*S    EENTRO =         0.00156087
  eigenvalues    EBANDS =       -34.57186389
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89031908 eV

  energy without entropy =      -13.89187995  energy(sigma->0) =      -13.89083937
  exchange ACFDT corr.  =        -0.00225262  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4201: real time      0.4217
    SETDIJ:  cpu time      0.7662: real time      0.7679
    TRIAL :  cpu time    254.9522: real time    255.9235
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1109: real time      0.1113
    --------------------------------------------
      LOOP:  cpu time    256.2520: real time    257.2269

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8303165E-06  (-0.2322100E-04)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0011239 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.06842049
  -Hartree energ DENC   =      -708.71326742
  -exchange      EXHF   =        33.32874258
  -V(xc)+E(xc)   XCENC  =       -83.53549259
  PAW double counting   =    101751.73631484  -101650.78318235
  entropy T*S    EENTRO =         0.00156045
  eigenvalues    EBANDS =       -34.57479893
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89031825 eV

  energy without entropy =      -13.89187870  energy(sigma->0) =      -13.89083840
  exchange ACFDT corr.  =        -0.00225283  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4214: real time      0.4227
    SETDIJ:  cpu time      0.7678: real time      0.7691
    TRIAL :  cpu time    254.7311: real time    255.6906
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    252.7033: real time    253.6411
    CHARGE:  cpu time      0.1120: real time      0.1124
    --------------------------------------------
      LOOP:  cpu time    508.7382: real time    510.6387

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8352067E-05  (-0.2480984E-05)
 number of electron      15.0000000 magnetization      -0.0000003
 augmentation part       -0.0011234 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.06842049
  -Hartree energ DENC   =      -708.70638444
  -exchange      EXHF   =        33.32871342
  -V(xc)+E(xc)   XCENC  =       -83.53550187
  PAW double counting   =    101751.31931946  -101650.36617816
  entropy T*S    EENTRO =         0.00156018
  eigenvalues    EBANDS =       -34.58166328
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89032661 eV

  energy without entropy =      -13.89188679  energy(sigma->0) =      -13.89084667
  exchange ACFDT corr.  =        -0.00225292  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9465


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8017       2 -69.6909       3 -69.7486       4 -69.7062       5 -69.8246
 
 
 
 E-fermi :   3.2540     XC(G=0):  -5.1131     alpha+bet : -8.9779

 Fermi energy:         3.2539685403

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8873      1.00000
      2      -9.8988      1.00000
      3      -8.5479      1.00000
      4      -6.7220      1.00000
      5      -4.2449      1.00000
      6      -1.5055      1.00000
      7       1.7734      1.00000
      8       4.6571     -0.00000
      9       5.3538     -0.00000
     10       7.9072     -0.00000
     11       8.0006     -0.00000
     12      11.8840      0.00000
     13      12.2039      0.00000
     14      16.0533      0.00000
     15      16.0947      0.00000
     16      16.1485      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6396      1.00000
      2      -9.6504      1.00000
      3      -8.2982      1.00000
      4      -6.4707      1.00000
      5      -3.9883      1.00000
      6      -1.2547      1.00000
      7       2.0276      1.00000
      8       4.8754     -0.00000
      9       5.5615     -0.00000
     10       8.1066     -0.00000
     11       8.1963     -0.00000
     12      12.0229      0.00000
     13      12.3001      0.00000
     14      12.8291      0.00000
     15      13.6361      0.00000
     16      14.1740      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6396      1.00000
      2      -9.6504      1.00000
      3      -8.2982      1.00000
      4      -6.4707      1.00000
      5      -3.9883      1.00000
      6      -1.2547      1.00000
      7       2.0276      1.00000
      8       4.8754     -0.00000
      9       5.5615     -0.00000
     10       8.1066     -0.00000
     11       8.1963     -0.00000
     12      12.0229      0.00000
     13      12.3001      0.00000
     14      12.8291      0.00000
     15      13.6361      0.00000
     16      14.1888      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6396      1.00000
      2      -9.6504      1.00000
      3      -8.2982      1.00000
      4      -6.4707      1.00000
      5      -3.9883      1.00000
      6      -1.2547      1.00000
      7       2.0276      1.00000
      8       4.8754     -0.00000
      9       5.5615     -0.00000
     10       8.1066     -0.00000
     11       8.1963     -0.00000
     12      12.0229      0.00000
     13      12.3001      0.00000
     14      12.8291      0.00000
     15      13.6361      0.00000
     16      14.3943      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8965      1.00000
      2      -8.9051      1.00000
      3      -7.5491      1.00000
      4      -5.7172      1.00000
      5      -3.2213      1.00000
      6      -0.5062      1.00000
      7       2.7626      1.00140
      8       5.5014     -0.00000
      9       6.1753     -0.00000
     10       8.3843     -0.00000
     11       8.7424      0.00000
     12       9.2815      0.00000
     13       9.7607      0.00000
     14      10.8333      0.00000
     15      12.2707      0.00000
     16      12.6253      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8965      1.00000
      2      -8.9051      1.00000
      3      -7.5491      1.00000
      4      -5.7172      1.00000
      5      -3.2213      1.00000
      6      -0.5062      1.00000
      7       2.7626      1.00140
      8       5.5014     -0.00000
      9       6.1753     -0.00000
     10       8.3843     -0.00000
     11       8.7424      0.00000
     12       9.2815      0.00000
     13       9.7607      0.00000
     14      10.8333      0.00000
     15      12.3855      0.00000
     16      12.6272      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8965      1.00000
      2      -8.9051      1.00000
      3      -7.5491      1.00000
      4      -5.7172      1.00000
      5      -3.2213      1.00000
      6      -0.5062      1.00000
      7       2.7626      1.00140
      8       5.5014     -0.00000
      9       6.1753     -0.00000
     10       8.3843     -0.00000
     11       8.7424      0.00000
     12       9.2815      0.00000
     13       9.7607      0.00000
     14      10.8333      0.00000
     15      12.2700      0.00000
     16      12.6245      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6571      1.00000
      2      -7.6614      1.00000
      3      -6.2993      1.00000
      4      -4.4629      1.00000
      5      -1.9555      1.00000
      6       0.7160      1.00000
      7       3.7628     -0.00095
      8       5.0239     -0.00000
      9       6.0089     -0.00000
     10       6.7034     -0.00000
     11       7.1857     -0.00000
     12       7.3429     -0.00000
     13       8.7928      0.00000
     14       9.7186      0.00000
     15       9.9624      0.00000
     16      11.1006      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6571      1.00000
      2      -7.6614      1.00000
      3      -6.2993      1.00000
      4      -4.4629      1.00000
      5      -1.9555      1.00000
      6       0.7160      1.00000
      7       3.7628     -0.00095
      8       5.0239     -0.00000
      9       6.0089     -0.00000
     10       6.7034     -0.00000
     11       7.1857     -0.00000
     12       7.3429     -0.00000
     13       8.7928      0.00000
     14       9.7185      0.00000
     15       9.9624      0.00000
     16      10.8750      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6571      1.00000
      2      -7.6614      1.00000
      3      -6.2993      1.00000
      4      -4.4629      1.00000
      5      -1.9555      1.00000
      6       0.7160      1.00000
      7       3.7628     -0.00095
      8       5.0239     -0.00000
      9       6.0089     -0.00000
     10       6.7034     -0.00000
     11       7.1857     -0.00000
     12       7.3429     -0.00000
     13       8.7928      0.00000
     14       9.7185      0.00000
     15       9.9624      0.00000
     16      10.8750      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9187      1.00000
      2      -5.9164      1.00000
      3      -4.5477      1.00000
      4      -2.7172      1.00000
      5      -0.2736      1.00000
      6       1.1963      1.00000
      7       2.1222      1.00000
      8       2.8838      1.01255
      9       3.7995     -0.00039
     10       5.4588     -0.00000
     11       5.7228     -0.00000
     12       7.7271     -0.00000
     13       8.1903     -0.00000
     14       8.6797     -0.00000
     15       9.9671      0.00000
     16      10.9449      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9187      1.00000
      2      -5.9164      1.00000
      3      -4.5477      1.00000
      4      -2.7172      1.00000
      5      -0.2736      1.00000
      6       1.1963      1.00000
      7       2.1222      1.00000
      8       2.8838      1.01255
      9       3.7995     -0.00039
     10       5.4588     -0.00000
     11       5.7228     -0.00000
     12       7.7271     -0.00000
     13       8.1903     -0.00000
     14       8.6797     -0.00000
     15       9.9666      0.00000
     16      10.9409      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9187      1.00000
      2      -5.9164      1.00000
      3      -4.5477      1.00000
      4      -2.7172      1.00000
      5      -0.2736      1.00000
      6       1.1963      1.00000
      7       2.1222      1.00000
      8       2.8838      1.01255
      9       3.7995     -0.00039
     10       5.4588     -0.00000
     11       5.7228     -0.00000
     12       7.7271     -0.00000
     13       8.1903     -0.00000
     14       8.6797     -0.00000
     15       9.9666      0.00000
     16      10.8938      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6773      1.00000
      2      -3.6701      1.00000
      3      -2.3151      1.00000
      4      -1.9455      1.00000
      5      -1.0381      1.00000
      6      -0.5271      1.00000
      7       0.5986      1.00000
      8       2.1818      1.00000
      9       2.5829      1.00001
     10       4.6674     -0.00000
     11       4.8738     -0.00000
     12       7.1616     -0.00000
     13       7.6524     -0.00000
     14       9.7840      0.00000
     15       9.9880      0.00000
     16      10.4972      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6773      1.00000
      2      -3.6701      1.00000
      3      -2.3151      1.00000
      4      -1.9455      1.00000
      5      -1.0381      1.00000
      6      -0.5271      1.00000
      7       0.5986      1.00000
      8       2.1818      1.00000
      9       2.5829      1.00001
     10       4.6674     -0.00000
     11       4.8738     -0.00000
     12       7.1616     -0.00000
     13       7.6524     -0.00000
     14       9.7838      0.00000
     15       9.9881      0.00000
     16      10.5045      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6773      1.00000
      2      -3.6701      1.00000
      3      -2.3151      1.00000
      4      -1.9455      1.00000
      5      -1.0381      1.00000
      6      -0.5271      1.00000
      7       0.5986      1.00000
      8       2.1818      1.00000
      9       2.5829      1.00001
     10       4.6674     -0.00000
     11       4.8738     -0.00000
     12       7.1616     -0.00000
     13       7.6524     -0.00000
     14       9.7839      0.00000
     15       9.9865      0.00000
     16      10.5040      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1442      1.00000
      2      -9.1536      1.00000
      3      -7.7989      1.00000
      4      -5.9683      1.00000
      5      -3.4765      1.00000
      6      -0.7549      1.00000
      7       2.5231      1.00000
      8       5.3013     -0.00000
      9       5.9735     -0.00000
     10       8.4860     -0.00000
     11       8.5505     -0.00000
     12      10.9738      0.00000
     13      11.0195      0.00000
     14      11.5638      0.00000
     15      11.7367      0.00000
     16      12.6083      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1442      1.00000
      2      -9.1536      1.00000
      3      -7.7989      1.00000
      4      -5.9683      1.00000
      5      -3.4765      1.00000
      6      -0.7549      1.00000
      7       2.5231      1.00000
      8       5.3013     -0.00000
      9       5.9735     -0.00000
     10       8.4860     -0.00000
     11       8.5505     -0.00000
     12      10.9738      0.00000
     13      11.0196      0.00000
     14      11.5639      0.00000
     15      11.7378      0.00000
     16      12.5835      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1442      1.00000
      2      -9.1536      1.00000
      3      -7.7989      1.00000
      4      -5.9683      1.00000
      5      -3.4765      1.00000
      6      -0.7549      1.00000
      7       2.5231      1.00000
      8       5.3013     -0.00000
      9       5.9735     -0.00000
     10       8.4860     -0.00000
     11       8.5505     -0.00000
     12      10.9738      0.00000
     13      11.0196      0.00000
     14      11.5640      0.00000
     15      11.7390      0.00000
     16      12.5924      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1530      1.00000
      2      -8.1592      1.00000
      3      -6.7995      1.00000
      4      -4.9644      1.00000
      5      -2.4595      1.00000
      6       0.2345      1.00000
      7       3.4480     -0.02170
      8       5.9953     -0.00000
      9       6.7195     -0.00000
     10       7.2847     -0.00000
     11       7.9579     -0.00000
     12       8.9610      0.00000
     13       9.1856      0.00000
     14       9.5887      0.00000
     15       9.8128      0.00000
     16      10.2827      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1530      1.00000
      2      -8.1592      1.00000
      3      -6.7995      1.00000
      4      -4.9644      1.00000
      5      -2.4595      1.00000
      6       0.2345      1.00000
      7       3.4480     -0.02170
      8       5.9953     -0.00000
      9       6.7195     -0.00000
     10       7.2847     -0.00000
     11       7.9579     -0.00000
     12       8.9610      0.00000
     13       9.1856      0.00000
     14       9.5888      0.00000
     15       9.8128      0.00000
     16      10.2834      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1530      1.00000
      2      -8.1592      1.00000
      3      -6.7995      1.00000
      4      -4.9644      1.00000
      5      -2.4595      1.00000
      6       0.2345      1.00000
      7       3.4480     -0.02170
      8       5.9953     -0.00000
      9       6.7195     -0.00000
     10       7.2847     -0.00000
     11       7.9579     -0.00000
     12       8.9610      0.00000
     13       9.1856      0.00000
     14       9.5888      0.00000
     15       9.8128      0.00000
     16      10.2838      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1530      1.00000
      2      -8.1592      1.00000
      3      -6.7995      1.00000
      4      -4.9644      1.00000
      5      -2.4595      1.00000
      6       0.2345      1.00000
      7       3.4480     -0.02170
      8       5.9953     -0.00000
      9       6.7195     -0.00000
     10       7.2847     -0.00000
     11       7.9579     -0.00000
     12       8.9610      0.00000
     13       9.1856      0.00000
     14       9.5888      0.00000
     15       9.8128      0.00000
     16      10.2827      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1530      1.00000
      2      -8.1592      1.00000
      3      -6.7995      1.00000
      4      -4.9644      1.00000
      5      -2.4595      1.00000
      6       0.2345      1.00000
      7       3.4480     -0.02170
      8       5.9953     -0.00000
      9       6.7195     -0.00000
     10       7.2847     -0.00000
     11       7.9579     -0.00000
     12       8.9610      0.00000
     13       9.1856      0.00000
     14       9.5888      0.00000
     15       9.8128      0.00000
     16      10.2847      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1530      1.00000
      2      -8.1592      1.00000
      3      -6.7995      1.00000
      4      -4.9644      1.00000
      5      -2.4595      1.00000
      6       0.2345      1.00000
      7       3.4480     -0.02170
      8       5.9953     -0.00000
      9       6.7195     -0.00000
     10       7.2847     -0.00000
     11       7.9579     -0.00000
     12       8.9610      0.00000
     13       9.1856      0.00000
     14       9.5887      0.00000
     15       9.8128      0.00000
     16      10.2828      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6640      1.00000
      2      -6.6649      1.00000
      3      -5.2984      1.00000
      4      -3.4627      1.00000
      5      -0.9642      1.00000
      6       1.6233      1.00000
      7       3.1823      0.78287
      8       4.2597     -0.00000
      9       5.1529     -0.00000
     10       5.6302     -0.00000
     11       7.1491     -0.00000
     12       7.4969     -0.00000
     13       8.0361     -0.00000
     14       8.4935     -0.00000
     15       9.0575      0.00000
     16       9.6580      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6640      1.00000
      2      -6.6649      1.00000
      3      -5.2984      1.00000
      4      -3.4627      1.00000
      5      -0.9642      1.00000
      6       1.6233      1.00000
      7       3.1823      0.78287
      8       4.2597     -0.00000
      9       5.1529     -0.00000
     10       5.6302     -0.00000
     11       7.1491     -0.00000
     12       7.4969     -0.00000
     13       8.0361     -0.00000
     14       8.4935     -0.00000
     15       9.0575      0.00000
     16       9.6579      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6640      1.00000
      2      -6.6649      1.00000
      3      -5.2984      1.00000
      4      -3.4627      1.00000
      5      -0.9642      1.00000
      6       1.6233      1.00000
      7       3.1823      0.78288
      8       4.2597     -0.00000
      9       5.1529     -0.00000
     10       5.6302     -0.00000
     11       7.1491     -0.00000
     12       7.4969     -0.00000
     13       8.0361     -0.00000
     14       8.4935     -0.00000
     15       9.0576      0.00000
     16       9.6579      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6640      1.00000
      2      -6.6649      1.00000
      3      -5.2984      1.00000
      4      -3.4627      1.00000
      5      -0.9642      1.00000
      6       1.6233      1.00000
      7       3.1823      0.78287
      8       4.2597     -0.00000
      9       5.1529     -0.00000
     10       5.6302     -0.00000
     11       7.1491     -0.00000
     12       7.4969     -0.00000
     13       8.0361     -0.00000
     14       8.4935     -0.00000
     15       9.0575      0.00000
     16       9.6579      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6640      1.00000
      2      -6.6649      1.00000
      3      -5.2984      1.00000
      4      -3.4627      1.00000
      5      -0.9642      1.00000
      6       1.6233      1.00000
      7       3.1823      0.78288
      8       4.2597     -0.00000
      9       5.1529     -0.00000
     10       5.6302     -0.00000
     11       7.1491     -0.00000
     12       7.4969     -0.00000
     13       8.0361     -0.00000
     14       8.4935     -0.00000
     15       9.0575      0.00000
     16       9.6581      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6640      1.00000
      2      -6.6649      1.00000
      3      -5.2984      1.00000
      4      -3.4627      1.00000
      5      -0.9642      1.00000
      6       1.6233      1.00000
      7       3.1823      0.78287
      8       4.2597     -0.00000
      9       5.1529     -0.00000
     10       5.6302     -0.00000
     11       7.1491     -0.00000
     12       7.4969     -0.00000
     13       8.0361     -0.00000
     14       8.4935     -0.00000
     15       9.0575      0.00000
     16       9.6582      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6734      1.00000
      2      -4.6678      1.00000
      3      -3.2994      1.00000
      4      -1.5001      1.00000
      5      -0.2543      1.00000
      6       0.5028      1.00000
      7       1.3514      1.00000
      8       2.4383      1.00000
      9       3.7919     -0.00048
     10       4.0840     -0.00000
     11       6.2541     -0.00000
     12       6.7249     -0.00000
     13       7.7186     -0.00000
     14       8.4680     -0.00000
     15       8.9649      0.00000
     16       9.6285      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6734      1.00000
      2      -4.6678      1.00000
      3      -3.2994      1.00000
      4      -1.5001      1.00000
      5      -0.2543      1.00000
      6       0.5028      1.00000
      7       1.3514      1.00000
      8       2.4383      1.00000
      9       3.7919     -0.00048
     10       4.0840     -0.00000
     11       6.2541     -0.00000
     12       6.7249     -0.00000
     13       7.7186     -0.00000
     14       8.4666     -0.00000
     15       9.0103      0.00000
     16       9.7013      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6734      1.00000
      2      -4.6678      1.00000
      3      -3.2994      1.00000
      4      -1.5001      1.00000
      5      -0.2543      1.00000
      6       0.5028      1.00000
      7       1.3514      1.00000
      8       2.4383      1.00000
      9       3.7919     -0.00048
     10       4.0840     -0.00000
     11       6.2541     -0.00000
     12       6.7249     -0.00000
     13       7.7186     -0.00000
     14       8.4666     -0.00000
     15       8.9629      0.00000
     16       9.3884      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6734      1.00000
      2      -4.6678      1.00000
      3      -3.2994      1.00000
      4      -1.5001      1.00000
      5      -0.2543      1.00000
      6       0.5028      1.00000
      7       1.3514      1.00000
      8       2.4383      1.00000
      9       3.7919     -0.00048
     10       4.0840     -0.00000
     11       6.2541     -0.00000
     12       6.7249     -0.00000
     13       7.7186     -0.00000
     14       8.4668     -0.00000
     15       8.9629      0.00000
     16       9.4887      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6734      1.00000
      2      -4.6678      1.00000
      3      -3.2994      1.00000
      4      -1.5001      1.00000
      5      -0.2543      1.00000
      6       0.5028      1.00000
      7       1.3514      1.00000
      8       2.4383      1.00000
      9       3.7919     -0.00048
     10       4.0840     -0.00000
     11       6.2541     -0.00000
     12       6.7249     -0.00000
     13       7.7186     -0.00000
     14       8.4666     -0.00000
     15       8.9632      0.00000
     16       9.4027      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6734      1.00000
      2      -4.6678      1.00000
      3      -3.2994      1.00000
      4      -1.5001      1.00000
      5      -0.2543      1.00000
      6       0.5028      1.00000
      7       1.3514      1.00000
      8       2.4383      1.00000
      9       3.7919     -0.00048
     10       4.0840     -0.00000
     11       6.2541     -0.00000
     12       6.7249     -0.00000
     13       7.7186     -0.00000
     14       8.4666     -0.00000
     15       8.9628      0.00000
     16       9.3844      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1932      1.00000
      2      -3.1702      1.00000
      3      -2.1870      1.00000
      4      -2.1790      1.00000
      5      -1.0556      1.00000
      6      -0.6671      1.00000
      7       0.8140      1.00000
      8       1.5733      1.00000
      9       3.5915     -0.01910
     10       3.7457     -0.00139
     11       5.8271     -0.00000
     12       6.2201     -0.00000
     13       7.3781     -0.00000
     14       8.2039     -0.00000
     15       9.0404      0.00000
     16       9.3130      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1932      1.00000
      2      -3.1702      1.00000
      3      -2.1870      1.00000
      4      -2.1790      1.00000
      5      -1.0556      1.00000
      6      -0.6671      1.00000
      7       0.8140      1.00000
      8       1.5733      1.00000
      9       3.5915     -0.01910
     10       3.7457     -0.00139
     11       5.8271     -0.00000
     12       6.2201     -0.00000
     13       7.3781     -0.00000
     14       8.2039     -0.00000
     15       9.0403      0.00000
     16       9.3066      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1932      1.00000
      2      -3.1702      1.00000
      3      -2.1870      1.00000
      4      -2.1790      1.00000
      5      -1.0556      1.00000
      6      -0.6671      1.00000
      7       0.8140      1.00000
      8       1.5733      1.00000
      9       3.5915     -0.01910
     10       3.7457     -0.00139
     11       5.8271     -0.00000
     12       6.2201     -0.00000
     13       7.3781     -0.00000
     14       8.2039     -0.00000
     15       9.0403      0.00000
     16       9.3085      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9122      1.00000
      2      -6.9143      1.00000
      3      -5.5487      1.00000
      4      -3.7127      1.00000
      5      -1.2074      1.00000
      6       1.4334      1.00000
      7       4.3357     -0.00000
      8       5.4651     -0.00000
      9       5.8695     -0.00000
     10       6.5257     -0.00000
     11       6.8426     -0.00000
     12       7.3027     -0.00000
     13       7.7889     -0.00000
     14       7.8879     -0.00000
     15       8.0375     -0.00000
     16       9.4133      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9122      1.00000
      2      -6.9143      1.00000
      3      -5.5487      1.00000
      4      -3.7127      1.00000
      5      -1.2074      1.00000
      6       1.4334      1.00000
      7       4.3357     -0.00000
      8       5.4651     -0.00000
      9       5.8695     -0.00000
     10       6.5257     -0.00000
     11       6.8426     -0.00000
     12       7.3027     -0.00000
     13       7.7889     -0.00000
     14       7.8879     -0.00000
     15       8.0375     -0.00000
     16       9.4854      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9122      1.00000
      2      -6.9143      1.00000
      3      -5.5487      1.00000
      4      -3.7127      1.00000
      5      -1.2074      1.00000
      6       1.4334      1.00000
      7       4.3357     -0.00000
      8       5.4651     -0.00000
      9       5.8695     -0.00000
     10       6.5257     -0.00000
     11       6.8426     -0.00000
     12       7.3027     -0.00000
     13       7.7889     -0.00000
     14       7.8879     -0.00000
     15       8.0375     -0.00000
     16       9.4194      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1705      1.00000
      2      -5.1675      1.00000
      3      -3.7972      1.00000
      4      -1.9760      1.00000
      5       0.4408      1.00000
      6       1.9238      1.00000
      7       2.7984      1.00295
      8       3.5408     -0.03046
      9       4.4596     -0.00000
     10       4.6157     -0.00000
     11       5.5245     -0.00000
     12       6.0676     -0.00000
     13       6.6678     -0.00000
     14       7.1783     -0.00000
     15       8.4578     -0.00000
     16       8.8372      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1705      1.00000
      2      -5.1675      1.00000
      3      -3.7972      1.00000
      4      -1.9760      1.00000
      5       0.4408      1.00000
      6       1.9238      1.00000
      7       2.7984      1.00295
      8       3.5408     -0.03046
      9       4.4596     -0.00000
     10       4.6157     -0.00000
     11       5.5245     -0.00000
     12       6.0676     -0.00000
     13       6.6678     -0.00000
     14       7.1783     -0.00000
     15       8.4546     -0.00000
     16       8.8311      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1705      1.00000
      2      -5.1675      1.00000
      3      -3.7972      1.00000
      4      -1.9760      1.00000
      5       0.4408      1.00000
      6       1.9238      1.00000
      7       2.7984      1.00295
      8       3.5408     -0.03046
      9       4.4596     -0.00000
     10       4.6157     -0.00000
     11       5.5245     -0.00000
     12       6.0676     -0.00000
     13       6.6678     -0.00000
     14       7.1783     -0.00000
     15       8.4512     -0.00000
     16       8.8188      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1705      1.00000
      2      -5.1675      1.00000
      3      -3.7972      1.00000
      4      -1.9760      1.00000
      5       0.4408      1.00000
      6       1.9238      1.00000
      7       2.7984      1.00295
      8       3.5408     -0.03046
      9       4.4596     -0.00000
     10       4.6157     -0.00000
     11       5.5245     -0.00000
     12       6.0676     -0.00000
     13       6.6678     -0.00000
     14       7.1783     -0.00000
     15       8.4513     -0.00000
     16       8.8248      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1705      1.00000
      2      -5.1675      1.00000
      3      -3.7972      1.00000
      4      -1.9760      1.00000
      5       0.4408      1.00000
      6       1.9238      1.00000
      7       2.7984      1.00295
      8       3.5408     -0.03046
      9       4.4596     -0.00000
     10       4.6157     -0.00000
     11       5.5245     -0.00000
     12       6.0676     -0.00000
     13       6.6678     -0.00000
     14       7.1783     -0.00000
     15       8.4524     -0.00000
     16       8.8416      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1705      1.00000
      2      -5.1675      1.00000
      3      -3.7972      1.00000
      4      -1.9760      1.00000
      5       0.4408      1.00000
      6       1.9238      1.00000
      7       2.7984      1.00295
      8       3.5408     -0.03046
      9       4.4596     -0.00000
     10       4.6157     -0.00000
     11       5.5245     -0.00000
     12       6.0676     -0.00000
     13       6.6678     -0.00000
     14       7.1783     -0.00000
     15       8.5154     -0.00000
     16       8.9903      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9248      1.00000
      2      -2.9222      1.00000
      3      -1.5728      1.00000
      4      -1.1930      1.00000
      5      -0.3060      1.00000
      6       0.1911      1.00000
      7       1.3251      1.00000
      8       2.8087      1.00360
      9       3.1739      0.81069
     10       4.0892     -0.00000
     11       4.8517     -0.00000
     12       5.6139     -0.00000
     13       5.9087     -0.00000
     14       6.8019     -0.00000
     15       7.9196     -0.00000
     16       8.2820     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9248      1.00000
      2      -2.9222      1.00000
      3      -1.5728      1.00000
      4      -1.1930      1.00000
      5      -0.3060      1.00000
      6       0.1911      1.00000
      7       1.3251      1.00000
      8       2.8087      1.00360
      9       3.1739      0.81070
     10       4.0892     -0.00000
     11       4.8517     -0.00000
     12       5.6139     -0.00000
     13       5.9087     -0.00000
     14       6.8019     -0.00000
     15       7.9190     -0.00000
     16       8.3451     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9248      1.00000
      2      -2.9222      1.00000
      3      -1.5728      1.00000
      4      -1.1930      1.00000
      5      -0.3060      1.00000
      6       0.1911      1.00000
      7       1.3251      1.00000
      8       2.8087      1.00360
      9       3.1739      0.81070
     10       4.0892     -0.00000
     11       4.8517     -0.00000
     12       5.6139     -0.00000
     13       5.9087     -0.00000
     14       6.8019     -0.00000
     15       7.9188     -0.00000
     16       8.3852     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9248      1.00000
      2      -2.9222      1.00000
      3      -1.5728      1.00000
      4      -1.1930      1.00000
      5      -0.3060      1.00000
      6       0.1911      1.00000
      7       1.3251      1.00000
      8       2.8087      1.00360
      9       3.1739      0.81069
     10       4.0892     -0.00000
     11       4.8517     -0.00000
     12       5.6139     -0.00000
     13       5.9087     -0.00000
     14       6.8019     -0.00000
     15       7.9189     -0.00000
     16       8.3082     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9248      1.00000
      2      -2.9222      1.00000
      3      -1.5728      1.00000
      4      -1.1930      1.00000
      5      -0.3060      1.00000
      6       0.1911      1.00000
      7       1.3251      1.00000
      8       2.8087      1.00360
      9       3.1739      0.81070
     10       4.0892     -0.00000
     11       4.8517     -0.00000
     12       5.6139     -0.00000
     13       5.9087     -0.00000
     14       6.8019     -0.00000
     15       7.9191     -0.00000
     16       8.2711     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9248      1.00000
      2      -2.9222      1.00000
      3      -1.5728      1.00000
      4      -1.1930      1.00000
      5      -0.3060      1.00000
      6       0.1911      1.00000
      7       1.3251      1.00000
      8       2.8087      1.00360
      9       3.1739      0.81070
     10       4.0892     -0.00000
     11       4.8517     -0.00000
     12       5.6139     -0.00000
     13       5.9087     -0.00000
     14       6.8019     -0.00000
     15       7.9192     -0.00000
     16       8.4109     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1725      1.00000
      2      -3.1702      1.00000
      3      -1.8087      1.00000
      4      -0.0670      1.00000
      5       1.2160      1.00000
      6       1.2300      1.00000
      7       1.7934      1.00000
      8       2.2062      1.00000
      9       2.9447      1.02556
     10       3.4631     -0.02931
     11       4.2185     -0.00000
     12       5.3035     -0.00000
     13       5.3481     -0.00000
     14       6.0088     -0.00000
     15       7.8754     -0.00000
     16       7.9371     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1725      1.00000
      2      -3.1702      1.00000
      3      -1.8087      1.00000
      4      -0.0670      1.00000
      5       1.2160      1.00000
      6       1.2300      1.00000
      7       1.7934      1.00000
      8       2.2062      1.00000
      9       2.9447      1.02556
     10       3.4631     -0.02931
     11       4.2185     -0.00000
     12       5.3035     -0.00000
     13       5.3481     -0.00000
     14       6.0088     -0.00000
     15       7.8753     -0.00000
     16       7.9134     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1725      1.00000
      2      -3.1702      1.00000
      3      -1.8087      1.00000
      4      -0.0670      1.00000
      5       1.2160      1.00000
      6       1.2300      1.00000
      7       1.7934      1.00000
      8       2.2062      1.00000
      9       2.9447      1.02556
     10       3.4631     -0.02931
     11       4.2185     -0.00000
     12       5.3035     -0.00000
     13       5.3481     -0.00000
     14       6.0088     -0.00000
     15       7.8800     -0.00000
     16       7.9147     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6928      1.00000
      2      -1.6665      1.00000
      3      -0.7265      1.00000
      4      -0.6762      1.00000
      5       0.3956      1.00000
      6       0.7567      1.00000
      7       1.0219      1.00000
      8       1.8034      1.00000
      9       2.3260      1.00000
     10       2.5905      1.00001
     11       3.9153     -0.00002
     12       5.1967     -0.00000
     13       5.4441     -0.00000
     14       5.5995     -0.00000
     15       7.3041     -0.00000
     16       7.6340     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6928      1.00000
      2      -1.6665      1.00000
      3      -0.7265      1.00000
      4      -0.6762      1.00000
      5       0.3956      1.00000
      6       0.7567      1.00000
      7       1.0219      1.00000
      8       1.8034      1.00000
      9       2.3260      1.00000
     10       2.5905      1.00001
     11       3.9153     -0.00002
     12       5.1967     -0.00000
     13       5.4441     -0.00000
     14       5.5995     -0.00000
     15       7.3046     -0.00000
     16       7.6780     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6928      1.00000
      2      -1.6665      1.00000
      3      -0.7265      1.00000
      4      -0.6762      1.00000
      5       0.3956      1.00000
      6       0.7568      1.00000
      7       1.0219      1.00000
      8       1.8034      1.00000
      9       2.3260      1.00000
     10       2.5905      1.00001
     11       3.9153     -0.00002
     12       5.1967     -0.00000
     13       5.4441     -0.00000
     14       5.5995     -0.00000
     15       7.3041     -0.00000
     16       7.6562     -0.00000
 Fermi energy:         3.2539685403

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8873      1.00000
      2      -9.8988      1.00000
      3      -8.5479      1.00000
      4      -6.7220      1.00000
      5      -4.2449      1.00000
      6      -1.5055      1.00000
      7       1.7734      1.00000
      8       4.6571     -0.00000
      9       5.3538     -0.00000
     10       7.9072     -0.00000
     11       8.0006     -0.00000
     12      11.8840      0.00000
     13      12.2039      0.00000
     14      16.0603      0.00000
     15      16.0949      0.00000
     16      16.2582      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6396      1.00000
      2      -9.6504      1.00000
      3      -8.2982      1.00000
      4      -6.4707      1.00000
      5      -3.9883      1.00000
      6      -1.2547      1.00000
      7       2.0276      1.00000
      8       4.8754     -0.00000
      9       5.5615     -0.00000
     10       8.1066     -0.00000
     11       8.1963     -0.00000
     12      12.0229      0.00000
     13      12.3001      0.00000
     14      12.8291      0.00000
     15      13.6362      0.00000
     16      14.2411      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6396      1.00000
      2      -9.6504      1.00000
      3      -8.2982      1.00000
      4      -6.4707      1.00000
      5      -3.9883      1.00000
      6      -1.2547      1.00000
      7       2.0276      1.00000
      8       4.8754     -0.00000
      9       5.5615     -0.00000
     10       8.1066     -0.00000
     11       8.1963     -0.00000
     12      12.0229      0.00000
     13      12.3001      0.00000
     14      12.8291      0.00000
     15      13.6362      0.00000
     16      14.1828      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6396      1.00000
      2      -9.6504      1.00000
      3      -8.2982      1.00000
      4      -6.4707      1.00000
      5      -3.9883      1.00000
      6      -1.2547      1.00000
      7       2.0276      1.00000
      8       4.8754     -0.00000
      9       5.5615     -0.00000
     10       8.1066     -0.00000
     11       8.1963     -0.00000
     12      12.0229      0.00000
     13      12.3001      0.00000
     14      12.8291      0.00000
     15      13.6362      0.00000
     16      14.1958      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8965      1.00000
      2      -8.9051      1.00000
      3      -7.5491      1.00000
      4      -5.7172      1.00000
      5      -3.2213      1.00000
      6      -0.5062      1.00000
      7       2.7626      1.00140
      8       5.5014     -0.00000
      9       6.1753     -0.00000
     10       8.3843     -0.00000
     11       8.7424      0.00000
     12       9.2815      0.00000
     13       9.7607      0.00000
     14      10.8333      0.00000
     15      12.2711      0.00000
     16      12.6373      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8965      1.00000
      2      -8.9051      1.00000
      3      -7.5491      1.00000
      4      -5.7172      1.00000
      5      -3.2213      1.00000
      6      -0.5062      1.00000
      7       2.7626      1.00140
      8       5.5014     -0.00000
      9       6.1753     -0.00000
     10       8.3843     -0.00000
     11       8.7424      0.00000
     12       9.2815      0.00000
     13       9.7607      0.00000
     14      10.8333      0.00000
     15      12.2695      0.00000
     16      12.6245      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8965      1.00000
      2      -8.9051      1.00000
      3      -7.5491      1.00000
      4      -5.7172      1.00000
      5      -3.2213      1.00000
      6      -0.5062      1.00000
      7       2.7626      1.00140
      8       5.5014     -0.00000
      9       6.1753     -0.00000
     10       8.3843     -0.00000
     11       8.7424      0.00000
     12       9.2815      0.00000
     13       9.7607      0.00000
     14      10.8333      0.00000
     15      12.2695      0.00000
     16      12.6242      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6571      1.00000
      2      -7.6614      1.00000
      3      -6.2993      1.00000
      4      -4.4629      1.00000
      5      -1.9555      1.00000
      6       0.7160      1.00000
      7       3.7628     -0.00095
      8       5.0239     -0.00000
      9       6.0089     -0.00000
     10       6.7034     -0.00000
     11       7.1857     -0.00000
     12       7.3429     -0.00000
     13       8.7928      0.00000
     14       9.7185      0.00000
     15       9.9624      0.00000
     16      10.8751      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6571      1.00000
      2      -7.6614      1.00000
      3      -6.2993      1.00000
      4      -4.4629      1.00000
      5      -1.9555      1.00000
      6       0.7160      1.00000
      7       3.7628     -0.00095
      8       5.0239     -0.00000
      9       6.0089     -0.00000
     10       6.7034     -0.00000
     11       7.1857     -0.00000
     12       7.3429     -0.00000
     13       8.7928      0.00000
     14       9.7185      0.00000
     15       9.9624      0.00000
     16      10.8750      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6571      1.00000
      2      -7.6614      1.00000
      3      -6.2993      1.00000
      4      -4.4629      1.00000
      5      -1.9555      1.00000
      6       0.7160      1.00000
      7       3.7628     -0.00095
      8       5.0239     -0.00000
      9       6.0089     -0.00000
     10       6.7034     -0.00000
     11       7.1857     -0.00000
     12       7.3429     -0.00000
     13       8.7928      0.00000
     14       9.7185      0.00000
     15       9.9624      0.00000
     16      10.8750      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9187      1.00000
      2      -5.9164      1.00000
      3      -4.5477      1.00000
      4      -2.7172      1.00000
      5      -0.2736      1.00000
      6       1.1963      1.00000
      7       2.1222      1.00000
      8       2.8838      1.01255
      9       3.7995     -0.00039
     10       5.4588     -0.00000
     11       5.7228     -0.00000
     12       7.7271     -0.00000
     13       8.1903     -0.00000
     14       8.6797     -0.00000
     15       9.9666      0.00000
     16      10.8942      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9187      1.00000
      2      -5.9164      1.00000
      3      -4.5477      1.00000
      4      -2.7172      1.00000
      5      -0.2736      1.00000
      6       1.1963      1.00000
      7       2.1222      1.00000
      8       2.8838      1.01255
      9       3.7995     -0.00039
     10       5.4588     -0.00000
     11       5.7228     -0.00000
     12       7.7271     -0.00000
     13       8.1903     -0.00000
     14       8.6797     -0.00000
     15       9.9666      0.00000
     16      10.9102      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9187      1.00000
      2      -5.9164      1.00000
      3      -4.5477      1.00000
      4      -2.7172      1.00000
      5      -0.2736      1.00000
      6       1.1963      1.00000
      7       2.1222      1.00000
      8       2.8838      1.01255
      9       3.7995     -0.00039
     10       5.4588     -0.00000
     11       5.7228     -0.00000
     12       7.7271     -0.00000
     13       8.1903     -0.00000
     14       8.6797     -0.00000
     15       9.9666      0.00000
     16      10.9386      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6773      1.00000
      2      -3.6701      1.00000
      3      -2.3151      1.00000
      4      -1.9455      1.00000
      5      -1.0381      1.00000
      6      -0.5271      1.00000
      7       0.5986      1.00000
      8       2.1818      1.00000
      9       2.5829      1.00001
     10       4.6674     -0.00000
     11       4.8738     -0.00000
     12       7.1616     -0.00000
     13       7.6524     -0.00000
     14       9.7838      0.00000
     15       9.9887      0.00000
     16      10.4974      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6773      1.00000
      2      -3.6701      1.00000
      3      -2.3151      1.00000
      4      -1.9455      1.00000
      5      -1.0381      1.00000
      6      -0.5271      1.00000
      7       0.5986      1.00000
      8       2.1818      1.00000
      9       2.5829      1.00001
     10       4.6674     -0.00000
     11       4.8738     -0.00000
     12       7.1616     -0.00000
     13       7.6524     -0.00000
     14       9.7859      0.00000
     15       9.9932      0.00000
     16      10.4452      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6773      1.00000
      2      -3.6701      1.00000
      3      -2.3151      1.00000
      4      -1.9455      1.00000
      5      -1.0381      1.00000
      6      -0.5271      1.00000
      7       0.5986      1.00000
      8       2.1818      1.00000
      9       2.5829      1.00001
     10       4.6674     -0.00000
     11       4.8738     -0.00000
     12       7.1616     -0.00000
     13       7.6524     -0.00000
     14       9.7839      0.00000
     15       9.9872      0.00000
     16      10.5001      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1442      1.00000
      2      -9.1536      1.00000
      3      -7.7989      1.00000
      4      -5.9683      1.00000
      5      -3.4765      1.00000
      6      -0.7549      1.00000
      7       2.5231      1.00000
      8       5.3013     -0.00000
      9       5.9735     -0.00000
     10       8.4860     -0.00000
     11       8.5505     -0.00000
     12      10.9738      0.00000
     13      11.0196      0.00000
     14      11.5640      0.00000
     15      11.7376      0.00000
     16      12.5788      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1442      1.00000
      2      -9.1536      1.00000
      3      -7.7989      1.00000
      4      -5.9683      1.00000
      5      -3.4765      1.00000
      6      -0.7549      1.00000
      7       2.5231      1.00000
      8       5.3013     -0.00000
      9       5.9735     -0.00000
     10       8.4860     -0.00000
     11       8.5505     -0.00000
     12      10.9738      0.00000
     13      11.0196      0.00000
     14      11.5641      0.00000
     15      11.7368      0.00000
     16      12.5872      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1442      1.00000
      2      -9.1536      1.00000
      3      -7.7989      1.00000
      4      -5.9683      1.00000
      5      -3.4765      1.00000
      6      -0.7549      1.00000
      7       2.5231      1.00000
      8       5.3013     -0.00000
      9       5.9735     -0.00000
     10       8.4860     -0.00000
     11       8.5505     -0.00000
     12      10.9738      0.00000
     13      11.0196      0.00000
     14      11.5640      0.00000
     15      11.7372      0.00000
     16      12.5661      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1530      1.00000
      2      -8.1592      1.00000
      3      -6.7995      1.00000
      4      -4.9644      1.00000
      5      -2.4595      1.00000
      6       0.2345      1.00000
      7       3.4481     -0.02170
      8       5.9953     -0.00000
      9       6.7195     -0.00000
     10       7.2847     -0.00000
     11       7.9579     -0.00000
     12       8.9610      0.00000
     13       9.1856      0.00000
     14       9.5888      0.00000
     15       9.8128      0.00000
     16      10.2893      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1530      1.00000
      2      -8.1592      1.00000
      3      -6.7995      1.00000
      4      -4.9644      1.00000
      5      -2.4595      1.00000
      6       0.2345      1.00000
      7       3.4481     -0.02170
      8       5.9953     -0.00000
      9       6.7195     -0.00000
     10       7.2847     -0.00000
     11       7.9579     -0.00000
     12       8.9610      0.00000
     13       9.1857      0.00000
     14       9.5887      0.00000
     15       9.8128      0.00000
     16      10.2891      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1530      1.00000
      2      -8.1592      1.00000
      3      -6.7995      1.00000
      4      -4.9644      1.00000
      5      -2.4595      1.00000
      6       0.2345      1.00000
      7       3.4481     -0.02170
      8       5.9953     -0.00000
      9       6.7195     -0.00000
     10       7.2847     -0.00000
     11       7.9579     -0.00000
     12       8.9610      0.00000
     13       9.1856      0.00000
     14       9.5888      0.00000
     15       9.8128      0.00000
     16      10.2844      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1530      1.00000
      2      -8.1592      1.00000
      3      -6.7995      1.00000
      4      -4.9644      1.00000
      5      -2.4595      1.00000
      6       0.2345      1.00000
      7       3.4481     -0.02170
      8       5.9953     -0.00000
      9       6.7195     -0.00000
     10       7.2847     -0.00000
     11       7.9579     -0.00000
     12       8.9610      0.00000
     13       9.1856      0.00000
     14       9.5888      0.00000
     15       9.8128      0.00000
     16      10.2832      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1530      1.00000
      2      -8.1592      1.00000
      3      -6.7995      1.00000
      4      -4.9644      1.00000
      5      -2.4595      1.00000
      6       0.2345      1.00000
      7       3.4481     -0.02170
      8       5.9953     -0.00000
      9       6.7195     -0.00000
     10       7.2847     -0.00000
     11       7.9579     -0.00000
     12       8.9610      0.00000
     13       9.1856      0.00000
     14       9.5887      0.00000
     15       9.8128      0.00000
     16      10.2828      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1530      1.00000
      2      -8.1592      1.00000
      3      -6.7995      1.00000
      4      -4.9644      1.00000
      5      -2.4595      1.00000
      6       0.2345      1.00000
      7       3.4481     -0.02170
      8       5.9953     -0.00000
      9       6.7195     -0.00000
     10       7.2847     -0.00000
     11       7.9579     -0.00000
     12       8.9610      0.00000
     13       9.1856      0.00000
     14       9.5887      0.00000
     15       9.8128      0.00000
     16      10.2833      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6640      1.00000
      2      -6.6649      1.00000
      3      -5.2984      1.00000
      4      -3.4627      1.00000
      5      -0.9642      1.00000
      6       1.6233      1.00000
      7       3.1823      0.78288
      8       4.2597     -0.00000
      9       5.1529     -0.00000
     10       5.6302     -0.00000
     11       7.1491     -0.00000
     12       7.4969     -0.00000
     13       8.0361     -0.00000
     14       8.4935     -0.00000
     15       9.0575      0.00000
     16       9.6580      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6640      1.00000
      2      -6.6649      1.00000
      3      -5.2984      1.00000
      4      -3.4627      1.00000
      5      -0.9642      1.00000
      6       1.6233      1.00000
      7       3.1823      0.78287
      8       4.2597     -0.00000
      9       5.1529     -0.00000
     10       5.6302     -0.00000
     11       7.1491     -0.00000
     12       7.4969     -0.00000
     13       8.0361     -0.00000
     14       8.4935     -0.00000
     15       9.0575      0.00000
     16       9.6593      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6640      1.00000
      2      -6.6649      1.00000
      3      -5.2984      1.00000
      4      -3.4627      1.00000
      5      -0.9642      1.00000
      6       1.6233      1.00000
      7       3.1823      0.78287
      8       4.2597     -0.00000
      9       5.1529     -0.00000
     10       5.6302     -0.00000
     11       7.1491     -0.00000
     12       7.4969     -0.00000
     13       8.0361     -0.00000
     14       8.4935     -0.00000
     15       9.0575      0.00000
     16       9.6579      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6640      1.00000
      2      -6.6649      1.00000
      3      -5.2984      1.00000
      4      -3.4627      1.00000
      5      -0.9642      1.00000
      6       1.6233      1.00000
      7       3.1823      0.78287
      8       4.2597     -0.00000
      9       5.1529     -0.00000
     10       5.6302     -0.00000
     11       7.1491     -0.00000
     12       7.4969     -0.00000
     13       8.0361     -0.00000
     14       8.4935     -0.00000
     15       9.0576      0.00000
     16       9.6579      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6640      1.00000
      2      -6.6649      1.00000
      3      -5.2984      1.00000
      4      -3.4627      1.00000
      5      -0.9642      1.00000
      6       1.6233      1.00000
      7       3.1823      0.78287
      8       4.2597     -0.00000
      9       5.1529     -0.00000
     10       5.6302     -0.00000
     11       7.1491     -0.00000
     12       7.4969     -0.00000
     13       8.0361     -0.00000
     14       8.4935     -0.00000
     15       9.0575      0.00000
     16       9.6579      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6640      1.00000
      2      -6.6649      1.00000
      3      -5.2984      1.00000
      4      -3.4627      1.00000
      5      -0.9642      1.00000
      6       1.6233      1.00000
      7       3.1823      0.78287
      8       4.2597     -0.00000
      9       5.1529     -0.00000
     10       5.6302     -0.00000
     11       7.1491     -0.00000
     12       7.4969     -0.00000
     13       8.0361     -0.00000
     14       8.4935     -0.00000
     15       9.0575      0.00000
     16       9.6586      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6734      1.00000
      2      -4.6678      1.00000
      3      -3.2994      1.00000
      4      -1.5001      1.00000
      5      -0.2543      1.00000
      6       0.5028      1.00000
      7       1.3514      1.00000
      8       2.4383      1.00000
      9       3.7919     -0.00048
     10       4.0840     -0.00000
     11       6.2541     -0.00000
     12       6.7249     -0.00000
     13       7.7186     -0.00000
     14       8.4666     -0.00000
     15       8.9629      0.00000
     16       9.4039      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6734      1.00000
      2      -4.6678      1.00000
      3      -3.2994      1.00000
      4      -1.5001      1.00000
      5      -0.2543      1.00000
      6       0.5028      1.00000
      7       1.3514      1.00000
      8       2.4383      1.00000
      9       3.7919     -0.00048
     10       4.0840     -0.00000
     11       6.2541     -0.00000
     12       6.7249     -0.00000
     13       7.7186     -0.00000
     14       8.4668     -0.00000
     15       8.9650      0.00000
     16       9.6560      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6734      1.00000
      2      -4.6678      1.00000
      3      -3.2994      1.00000
      4      -1.5001      1.00000
      5      -0.2543      1.00000
      6       0.5028      1.00000
      7       1.3514      1.00000
      8       2.4383      1.00000
      9       3.7919     -0.00048
     10       4.0840     -0.00000
     11       6.2541     -0.00000
     12       6.7249     -0.00000
     13       7.7186     -0.00000
     14       8.4666     -0.00000
     15       8.9629      0.00000
     16       9.3869      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6734      1.00000
      2      -4.6678      1.00000
      3      -3.2994      1.00000
      4      -1.5001      1.00000
      5      -0.2543      1.00000
      6       0.5028      1.00000
      7       1.3514      1.00000
      8       2.4383      1.00000
      9       3.7919     -0.00048
     10       4.0840     -0.00000
     11       6.2541     -0.00000
     12       6.7249     -0.00000
     13       7.7186     -0.00000
     14       8.4666     -0.00000
     15       8.9628      0.00000
     16       9.3846      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6734      1.00000
      2      -4.6678      1.00000
      3      -3.2994      1.00000
      4      -1.5001      1.00000
      5      -0.2543      1.00000
      6       0.5028      1.00000
      7       1.3514      1.00000
      8       2.4383      1.00000
      9       3.7919     -0.00048
     10       4.0840     -0.00000
     11       6.2541     -0.00000
     12       6.7249     -0.00000
     13       7.7186     -0.00000
     14       8.4666     -0.00000
     15       8.9629      0.00000
     16       9.3996      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6734      1.00000
      2      -4.6678      1.00000
      3      -3.2994      1.00000
      4      -1.5001      1.00000
      5      -0.2543      1.00000
      6       0.5028      1.00000
      7       1.3514      1.00000
      8       2.4383      1.00000
      9       3.7919     -0.00048
     10       4.0840     -0.00000
     11       6.2541     -0.00000
     12       6.7249     -0.00000
     13       7.7186     -0.00000
     14       8.4666     -0.00000
     15       8.9631      0.00000
     16       9.6180      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1932      1.00000
      2      -3.1702      1.00000
      3      -2.1870      1.00000
      4      -2.1790      1.00000
      5      -1.0556      1.00000
      6      -0.6671      1.00000
      7       0.8140      1.00000
      8       1.5733      1.00000
      9       3.5915     -0.01910
     10       3.7457     -0.00139
     11       5.8271     -0.00000
     12       6.2201     -0.00000
     13       7.3781     -0.00000
     14       8.2039     -0.00000
     15       9.0403      0.00000
     16       9.3071      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1932      1.00000
      2      -3.1702      1.00000
      3      -2.1870      1.00000
      4      -2.1790      1.00000
      5      -1.0556      1.00000
      6      -0.6671      1.00000
      7       0.8140      1.00000
      8       1.5733      1.00000
      9       3.5915     -0.01910
     10       3.7457     -0.00139
     11       5.8271     -0.00000
     12       6.2201     -0.00000
     13       7.3781     -0.00000
     14       8.2039     -0.00000
     15       9.0403      0.00000
     16       9.3069      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1932      1.00000
      2      -3.1702      1.00000
      3      -2.1870      1.00000
      4      -2.1790      1.00000
      5      -1.0556      1.00000
      6      -0.6671      1.00000
      7       0.8140      1.00000
      8       1.5733      1.00000
      9       3.5915     -0.01910
     10       3.7457     -0.00139
     11       5.8271     -0.00000
     12       6.2201     -0.00000
     13       7.3781     -0.00000
     14       8.2039     -0.00000
     15       9.0403      0.00000
     16       9.3064      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9122      1.00000
      2      -6.9143      1.00000
      3      -5.5487      1.00000
      4      -3.7127      1.00000
      5      -1.2074      1.00000
      6       1.4334      1.00000
      7       4.3357     -0.00000
      8       5.4651     -0.00000
      9       5.8695     -0.00000
     10       6.5257     -0.00000
     11       6.8426     -0.00000
     12       7.3027     -0.00000
     13       7.7889     -0.00000
     14       7.8879     -0.00000
     15       8.0375     -0.00000
     16       9.6225      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9122      1.00000
      2      -6.9143      1.00000
      3      -5.5487      1.00000
      4      -3.7127      1.00000
      5      -1.2074      1.00000
      6       1.4334      1.00000
      7       4.3357     -0.00000
      8       5.4651     -0.00000
      9       5.8695     -0.00000
     10       6.5257     -0.00000
     11       6.8426     -0.00000
     12       7.3027     -0.00000
     13       7.7889     -0.00000
     14       7.8879     -0.00000
     15       8.0375     -0.00000
     16       9.6094      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9122      1.00000
      2      -6.9143      1.00000
      3      -5.5487      1.00000
      4      -3.7127      1.00000
      5      -1.2074      1.00000
      6       1.4334      1.00000
      7       4.3357     -0.00000
      8       5.4651     -0.00000
      9       5.8695     -0.00000
     10       6.5257     -0.00000
     11       6.8426     -0.00000
     12       7.3027     -0.00000
     13       7.7889     -0.00000
     14       7.8879     -0.00000
     15       8.0375     -0.00000
     16       9.4262      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1705      1.00000
      2      -5.1675      1.00000
      3      -3.7972      1.00000
      4      -1.9760      1.00000
      5       0.4408      1.00000
      6       1.9238      1.00000
      7       2.7984      1.00295
      8       3.5408     -0.03046
      9       4.4596     -0.00000
     10       4.6157     -0.00000
     11       5.5245     -0.00000
     12       6.0676     -0.00000
     13       6.6678     -0.00000
     14       7.1783     -0.00000
     15       8.4511     -0.00000
     16       8.8238      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1705      1.00000
      2      -5.1675      1.00000
      3      -3.7972      1.00000
      4      -1.9760      1.00000
      5       0.4408      1.00000
      6       1.9238      1.00000
      7       2.7984      1.00295
      8       3.5408     -0.03046
      9       4.4596     -0.00000
     10       4.6157     -0.00000
     11       5.5245     -0.00000
     12       6.0676     -0.00000
     13       6.6678     -0.00000
     14       7.1783     -0.00000
     15       8.4777     -0.00000
     16       8.9130      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1705      1.00000
      2      -5.1675      1.00000
      3      -3.7972      1.00000
      4      -1.9760      1.00000
      5       0.4408      1.00000
      6       1.9238      1.00000
      7       2.7984      1.00295
      8       3.5408     -0.03046
      9       4.4596     -0.00000
     10       4.6157     -0.00000
     11       5.5245     -0.00000
     12       6.0676     -0.00000
     13       6.6678     -0.00000
     14       7.1783     -0.00000
     15       8.4627     -0.00000
     16       8.8630      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1705      1.00000
      2      -5.1675      1.00000
      3      -3.7972      1.00000
      4      -1.9760      1.00000
      5       0.4408      1.00000
      6       1.9238      1.00000
      7       2.7984      1.00295
      8       3.5408     -0.03046
      9       4.4596     -0.00000
     10       4.6157     -0.00000
     11       5.5245     -0.00000
     12       6.0676     -0.00000
     13       6.6678     -0.00000
     14       7.1783     -0.00000
     15       8.4509     -0.00000
     16       8.8224      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1705      1.00000
      2      -5.1675      1.00000
      3      -3.7972      1.00000
      4      -1.9760      1.00000
      5       0.4408      1.00000
      6       1.9238      1.00000
      7       2.7984      1.00295
      8       3.5408     -0.03046
      9       4.4596     -0.00000
     10       4.6157     -0.00000
     11       5.5245     -0.00000
     12       6.0676     -0.00000
     13       6.6678     -0.00000
     14       7.1783     -0.00000
     15       8.4529     -0.00000
     16       8.9596      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1705      1.00000
      2      -5.1675      1.00000
      3      -3.7972      1.00000
      4      -1.9760      1.00000
      5       0.4408      1.00000
      6       1.9238      1.00000
      7       2.7984      1.00295
      8       3.5408     -0.03046
      9       4.4596     -0.00000
     10       4.6157     -0.00000
     11       5.5245     -0.00000
     12       6.0676     -0.00000
     13       6.6678     -0.00000
     14       7.1783     -0.00000
     15       8.4656     -0.00000
     16       8.8598      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9248      1.00000
      2      -2.9222      1.00000
      3      -1.5728      1.00000
      4      -1.1930      1.00000
      5      -0.3060      1.00000
      6       0.1911      1.00000
      7       1.3251      1.00000
      8       2.8087      1.00360
      9       3.1739      0.81070
     10       4.0892     -0.00000
     11       4.8517     -0.00000
     12       5.6139     -0.00000
     13       5.9087     -0.00000
     14       6.8019     -0.00000
     15       7.9185     -0.00000
     16       8.2780     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9248      1.00000
      2      -2.9222      1.00000
      3      -1.5728      1.00000
      4      -1.1930      1.00000
      5      -0.3060      1.00000
      6       0.1911      1.00000
      7       1.3251      1.00000
      8       2.8087      1.00360
      9       3.1739      0.81071
     10       4.0892     -0.00000
     11       4.8517     -0.00000
     12       5.6139     -0.00000
     13       5.9087     -0.00000
     14       6.8019     -0.00000
     15       7.9185     -0.00000
     16       8.3077     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9248      1.00000
      2      -2.9222      1.00000
      3      -1.5728      1.00000
      4      -1.1930      1.00000
      5      -0.3060      1.00000
      6       0.1911      1.00000
      7       1.3251      1.00000
      8       2.8087      1.00360
      9       3.1739      0.81069
     10       4.0892     -0.00000
     11       4.8517     -0.00000
     12       5.6139     -0.00000
     13       5.9087     -0.00000
     14       6.8019     -0.00000
     15       7.9185     -0.00000
     16       8.2799     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9248      1.00000
      2      -2.9222      1.00000
      3      -1.5728      1.00000
      4      -1.1930      1.00000
      5      -0.3060      1.00000
      6       0.1911      1.00000
      7       1.3251      1.00000
      8       2.8087      1.00360
      9       3.1739      0.81070
     10       4.0892     -0.00000
     11       4.8517     -0.00000
     12       5.6139     -0.00000
     13       5.9087     -0.00000
     14       6.8019     -0.00000
     15       7.9188     -0.00000
     16       8.4237     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9248      1.00000
      2      -2.9222      1.00000
      3      -1.5728      1.00000
      4      -1.1930      1.00000
      5      -0.3060      1.00000
      6       0.1911      1.00000
      7       1.3251      1.00000
      8       2.8087      1.00360
      9       3.1739      0.81069
     10       4.0892     -0.00000
     11       4.8517     -0.00000
     12       5.6139     -0.00000
     13       5.9087     -0.00000
     14       6.8019     -0.00000
     15       7.9187     -0.00000
     16       8.3463     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9248      1.00000
      2      -2.9222      1.00000
      3      -1.5728      1.00000
      4      -1.1930      1.00000
      5      -0.3060      1.00000
      6       0.1911      1.00000
      7       1.3251      1.00000
      8       2.8087      1.00360
      9       3.1739      0.81071
     10       4.0892     -0.00000
     11       4.8517     -0.00000
     12       5.6139     -0.00000
     13       5.9087     -0.00000
     14       6.8019     -0.00000
     15       7.9217     -0.00000
     16       8.3241     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1725      1.00000
      2      -3.1702      1.00000
      3      -1.8087      1.00000
      4      -0.0670      1.00000
      5       1.2160      1.00000
      6       1.2300      1.00000
      7       1.7934      1.00000
      8       2.2062      1.00000
      9       2.9447      1.02556
     10       3.4631     -0.02931
     11       4.2185     -0.00000
     12       5.3035     -0.00000
     13       5.3481     -0.00000
     14       6.0088     -0.00000
     15       7.8798     -0.00000
     16       7.9207     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1725      1.00000
      2      -3.1702      1.00000
      3      -1.8087      1.00000
      4      -0.0670      1.00000
      5       1.2160      1.00000
      6       1.2300      1.00000
      7       1.7934      1.00000
      8       2.2062      1.00000
      9       2.9447      1.02556
     10       3.4631     -0.02931
     11       4.2185     -0.00000
     12       5.3035     -0.00000
     13       5.3481     -0.00000
     14       6.0088     -0.00000
     15       7.8707     -0.00000
     16       7.9138     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1725      1.00000
      2      -3.1702      1.00000
      3      -1.8087      1.00000
      4      -0.0670      1.00000
      5       1.2160      1.00000
      6       1.2300      1.00000
      7       1.7934      1.00000
      8       2.2062      1.00000
      9       2.9447      1.02556
     10       3.4631     -0.02931
     11       4.2185     -0.00000
     12       5.3035     -0.00000
     13       5.3481     -0.00000
     14       6.0088     -0.00000
     15       7.8781     -0.00000
     16       7.9156     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6928      1.00000
      2      -1.6665      1.00000
      3      -0.7265      1.00000
      4      -0.6762      1.00000
      5       0.3956      1.00000
      6       0.7567      1.00000
      7       1.0219      1.00000
      8       1.8034      1.00000
      9       2.3260      1.00000
     10       2.5905      1.00001
     11       3.9153     -0.00002
     12       5.1967     -0.00000
     13       5.4441     -0.00000
     14       5.5995     -0.00000
     15       7.3044     -0.00000
     16       7.6632     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6928      1.00000
      2      -1.6665      1.00000
      3      -0.7265      1.00000
      4      -0.6762      1.00000
      5       0.3956      1.00000
      6       0.7568      1.00000
      7       1.0219      1.00000
      8       1.8034      1.00000
      9       2.3260      1.00000
     10       2.5905      1.00001
     11       3.9153     -0.00002
     12       5.1967     -0.00000
     13       5.4441     -0.00000
     14       5.5995     -0.00000
     15       7.3043     -0.00000
     16       7.6346     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6928      1.00000
      2      -1.6665      1.00000
      3      -0.7265      1.00000
      4      -0.6762      1.00000
      5       0.3956      1.00000
      6       0.7567      1.00000
      7       1.0219      1.00000
      8       1.8034      1.00000
      9       2.3260      1.00000
     10       2.5905      1.00001
     11       3.9153     -0.00002
     12       5.1967     -0.00000
     13       5.4441     -0.00000
     14       5.5995     -0.00000
     15       7.3042     -0.00000
     16       7.6384     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.063  13.763   0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.763  23.488   0.000  -0.003   0.000  -0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.757  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.765  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.757
 pseudopotential strength for first ion, spin component:           2
  8.063  13.763   0.000  -0.002   0.000   0.000  -0.006  -0.000
 13.763  23.488   0.000  -0.003   0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.757  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.765  -0.000
 -0.000  -0.000   0.000  -0.000   5.466   0.000  -0.000  15.757
 total augmentation occupancy for first ion, spin component:           1
116.394 -62.163  -0.000  -0.156   0.000   0.000  -0.010  -0.000
-62.163  33.200   0.000   0.075  -0.000  -0.000   0.007   0.000
 -0.000   0.000   2.108   0.000  -0.000  -0.327  -0.000   0.000
 -0.156   0.075   0.000   1.616   0.000  -0.000  -0.248  -0.000
  0.000  -0.000  -0.000   0.000   2.108   0.000  -0.000  -0.327
  0.000  -0.000  -0.327  -0.000   0.000   0.051   0.000  -0.000
 -0.010   0.007  -0.000  -0.248  -0.000   0.000   0.038   0.000
 -0.000   0.000   0.000  -0.000  -0.327  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
  0.000  -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000


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


    FORLOC:  cpu time      0.0009: real time      0.0009
    FORHF :  cpu time    199.6424: real time    200.3653
    FORNL :  cpu time      0.0801: real time      0.0803
    FORCOR:  cpu time      1.1819: real time      1.1845
    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
 -----------------------------------------------------------------------------------------------
   -.204E-05 0.142E-05 0.183E+03   0.451E-13 0.296E-13 -.182E+03   0.222E-05 -.219E-05 -.103E+01
   0.511E-05 -.714E-06 0.931E+02   0.838E-14 0.292E-14 -.931E+02   -.865E-05 -.534E-06 0.473E-02
   0.316E-05 0.482E-05 -.215E+00   -.152E-12 -.853E-13 0.206E+00   -.453E-05 -.534E-05 0.104E-01
   -.304E-05 0.687E-06 -.934E+02   0.143E-12 0.787E-13 0.933E+02   0.204E-05 -.103E-05 0.449E-01
   0.882E-06 0.383E-05 -.182E+03   -.403E-13 -.225E-13 0.181E+03   -.298E-06 -.411E-05 0.967E+00
 -----------------------------------------------------------------------------------------------
   0.336E-05 0.101E-04 -.783E-02   0.439E-14 0.346E-14 0.000E+00   -.922E-05 -.132E-04 -.298E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001     -0.000000     -0.000496
      0.00000      0.00000      2.36887        -0.000002     -0.000000      0.008478
      1.42873      0.82488      4.66644        -0.000001     -0.000000      0.004116
      2.85746      1.64976      6.96633         0.000000      0.000001      0.002073
      0.00000      0.00000      9.34837         0.000001      0.000000     -0.014171
 -----------------------------------------------------------------------------------
    total drift:                               -0.000006     -0.000004     -0.010986


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89032661 eV

  energy  without entropy=      -13.89188679  energy(sigma->0) =      -13.89084667
 
 d Force = 0.8730619E-04[ 0.498E-04, 0.125E-03]  d Energy = 0.9430845E-04-0.700E-05
 d Force =-0.5304987E+00[-0.531E+00,-0.530E+00]  d Ewald  =-0.5304987E+00 0.601E-08


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


    POTLOK:  cpu time      1.1897: real time      1.1924


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000094  1 .order   -0.000087   -0.000125   -0.000050
  (g-gl).g = 0.969E-04      g.g   = 0.814E-04  gl.gl    = 0.388E-02
 g(Force)  = 0.814E-04   g(Stress)= 0.000E+00 ortho     =-0.155E-04
 gamma     =   0.02497
 trial     =   1.54073
 opt step  =   2.56514  (harmonic =   2.56514) maximal distance =0.00375700
 next E    =   -13.890336   (d E  =  -0.00010)


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


    WAVPRE:  cpu time      0.0037: real time      0.0487
    FEWALD:  cpu time      0.0003: real time      0.0003
    ORTHCH:  cpu time      0.0506: real time      0.0508
    POTLOK:  cpu time      1.1910: real time      1.1937
    EDDIAG:  cpu time    254.5904: real time    255.5502
    CHARGE:  cpu time      0.1105: real time      0.1109
 writing wavefunctions
     LOOP+:  cpu time   3016.9795: real time   3028.6478


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


    POTLOK:  cpu time      0.4184: real time      0.4198
    SETDIJ:  cpu time      0.7661: real time      0.7674
    TRIAL :  cpu time    254.5828: real time    255.5147
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1119: real time      0.1123
    --------------------------------------------
      LOOP:  cpu time    255.8863: real time    256.8928

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4163456E-03  (-0.1749085E-02)
 number of electron      15.0000000 magnetization      -0.0000005
 augmentation part       -0.0011151 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.42143102
  -Hartree energ DENC   =      -709.02767635
  -exchange      EXHF   =        33.33001741
  -V(xc)+E(xc)   XCENC  =       -83.53508815
  PAW double counting   =    101753.75573565  -101652.80273083
  entropy T*S    EENTRO =         0.00162085
  eigenvalues    EBANDS =       -34.61459151
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88990191 eV

  energy without entropy =      -13.89152275  energy(sigma->0) =      -13.89044219
  exchange ACFDT corr.  =        -0.00223807  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4212: real time      0.4226
    SETDIJ:  cpu time      0.7640: real time      0.7653
    TRIAL :  cpu time    253.7143: real time    254.6705
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1121: real time      0.1125
    --------------------------------------------
      LOOP:  cpu time    255.0143: real time    255.9735

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1918293E-03  (-0.1636906E-02)
 number of electron      15.0000000 magnetization      -0.0000005
 augmentation part       -0.0011148 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.42143102
  -Hartree energ DENC   =      -709.04475628
  -exchange      EXHF   =        33.33024354
  -V(xc)+E(xc)   XCENC  =       -83.53501860
  PAW double counting   =    101753.47238686  -101652.51943299
  entropy T*S    EENTRO =         0.00161794
  eigenvalues    EBANDS =       -34.59756871
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88971008 eV

  energy without entropy =      -13.89132802  energy(sigma->0) =      -13.89024939
  exchange ACFDT corr.  =        -0.00223658  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4217: real time      0.4230
    SETDIJ:  cpu time      0.7644: real time      0.7657
    TRIAL :  cpu time    253.9558: real time    254.8884
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1115: real time      0.1119
    --------------------------------------------
      LOOP:  cpu time    255.2559: real time    256.1916

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5645937E-03  (-0.3982504E-04)
 number of electron      15.0000000 magnetization      -0.0000006
 augmentation part       -0.0011141 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.42143102
  -Hartree energ DENC   =      -709.04901877
  -exchange      EXHF   =        33.33040687
  -V(xc)+E(xc)   XCENC  =       -83.53496484
  PAW double counting   =    101753.54817504  -101652.59521002
  entropy T*S    EENTRO =         0.00161843
  eigenvalues    EBANDS =       -34.59409615
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89027467 eV

  energy without entropy =      -13.89189310  energy(sigma->0) =      -13.89081415
  exchange ACFDT corr.  =        -0.00223650  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4215: real time      0.4229
    SETDIJ:  cpu time      0.7679: real time      0.7692
    TRIAL :  cpu time    254.2157: real time    255.1615
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1116: real time      0.1119
    --------------------------------------------
      LOOP:  cpu time    255.5192: real time    256.4680

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3392221E-04  (-0.2261097E-03)
 number of electron      15.0000000 magnetization      -0.0000007
 augmentation part       -0.0011132 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.42143102
  -Hartree energ DENC   =      -709.05726832
  -exchange      EXHF   =        33.33054453
  -V(xc)+E(xc)   XCENC  =       -83.53492186
  PAW double counting   =    101753.17852114  -101652.22551527
  entropy T*S    EENTRO =         0.00161994
  eigenvalues    EBANDS =       -34.58610251
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89030859 eV

  energy without entropy =      -13.89192854  energy(sigma->0) =      -13.89084858
  exchange ACFDT corr.  =        -0.00223601  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4200: real time      0.4214
    SETDIJ:  cpu time      0.7670: real time      0.7683
    TRIAL :  cpu time    254.1311: real time    255.0680
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1113: real time      0.1117
    --------------------------------------------
      LOOP:  cpu time    255.4319: real time    256.3719

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3116585E-04  (-0.2365301E-03)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0011127 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.42143102
  -Hartree energ DENC   =      -709.06261836
  -exchange      EXHF   =        33.33061443
  -V(xc)+E(xc)   XCENC  =       -83.53490222
  PAW double counting   =    101752.54894114  -101651.59592180
  entropy T*S    EENTRO =         0.00161856
  eigenvalues    EBANDS =       -34.58082583
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89027743 eV

  energy without entropy =      -13.89189598  energy(sigma->0) =      -13.89081695
  exchange ACFDT corr.  =        -0.00223563  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4220: real time      0.4234
    SETDIJ:  cpu time      0.7695: real time      0.7708
    TRIAL :  cpu time    253.6820: real time    254.6293
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1106: real time      0.1109
    --------------------------------------------
      LOOP:  cpu time    254.9866: real time    255.9370

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7925079E-04  (-0.1077276E-04)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0011121 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.42143102
  -Hartree energ DENC   =      -709.05836815
  -exchange      EXHF   =        33.33059780
  -V(xc)+E(xc)   XCENC  =       -83.53490960
  PAW double counting   =    101751.95695981  -101651.00391790
  entropy T*S    EENTRO =         0.00161833
  eigenvalues    EBANDS =       -34.58515247
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89035668 eV

  energy without entropy =      -13.89197501  energy(sigma->0) =      -13.89089612
  exchange ACFDT corr.  =        -0.00223600  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4204: real time      0.4218
    SETDIJ:  cpu time      0.7661: real time      0.7675
    TRIAL :  cpu time    254.0463: real time    254.9812
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1103: real time      0.1107
    --------------------------------------------
      LOOP:  cpu time    255.3457: real time    256.2838

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9215974E-05  (-0.2988972E-04)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0011116 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.42143102
  -Hartree energ DENC   =      -709.05504247
  -exchange      EXHF   =        33.33057065
  -V(xc)+E(xc)   XCENC  =       -83.53491978
  PAW double counting   =    101751.41570702  -101650.46267082
  entropy T*S    EENTRO =         0.00161871
  eigenvalues    EBANDS =       -34.58844410
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89036590 eV

  energy without entropy =      -13.89198461  energy(sigma->0) =      -13.89090547
  exchange ACFDT corr.  =        -0.00223619  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4212: real time      0.4226
    SETDIJ:  cpu time      0.7647: real time      0.7660
    TRIAL :  cpu time    254.5282: real time    255.4481
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1106: real time      0.1110
    --------------------------------------------
      LOOP:  cpu time    255.8273: real time    256.7502

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3986242E-05  (-0.3488512E-04)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0011112 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.42143102
  -Hartree energ DENC   =      -709.05373615
  -exchange      EXHF   =        33.33055328
  -V(xc)+E(xc)   XCENC  =       -83.53492599
  PAW double counting   =    101750.90523835  -101649.95219068
  entropy T*S    EENTRO =         0.00161830
  eigenvalues    EBANDS =       -34.58973471
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89036191 eV

  energy without entropy =      -13.89198021  energy(sigma->0) =      -13.89090134
  exchange ACFDT corr.  =        -0.00223623  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4210: real time      0.4223
    SETDIJ:  cpu time      0.7645: real time      0.7660
    TRIAL :  cpu time    253.8149: real time    254.7462
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1105: real time      0.1108
    --------------------------------------------
      LOOP:  cpu time    255.1134: real time    256.0479

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1166264E-04  (-0.2686807E-05)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0011108 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.42143102
  -Hartree energ DENC   =      -709.05235185
  -exchange      EXHF   =        33.33054185
  -V(xc)+E(xc)   XCENC  =       -83.53492973
  PAW double counting   =    101750.64780325  -101649.69476650
  entropy T*S    EENTRO =         0.00161845
  eigenvalues    EBANDS =       -34.59110416
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89037357 eV

  energy without entropy =      -13.89199202  energy(sigma->0) =      -13.89091305
  exchange ACFDT corr.  =        -0.00223637  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4204: real time      0.4218
    SETDIJ:  cpu time      0.7640: real time      0.7653
    TRIAL :  cpu time    254.1628: real time    255.0996
    CORREC:  cpu time      0.0021: real time      0.0021
    EDDIAG:  cpu time    253.4584: real time    254.3965
    CHARGE:  cpu time      0.1118: real time      0.1122
    --------------------------------------------
      LOOP:  cpu time    508.9200: real time    510.7979

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2243320E-05  (-0.4173377E-05)
 number of electron      15.0000000 magnetization      -0.0000008
 augmentation part       -0.0011103 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       410.42143102
  -Hartree energ DENC   =      -709.05278210
  -exchange      EXHF   =        33.33055692
  -V(xc)+E(xc)   XCENC  =       -83.53492842
  PAW double counting   =    101750.45308005  -101649.50004678
  entropy T*S    EENTRO =         0.00161872
  eigenvalues    EBANDS =       -34.59067889
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89037581 eV

  energy without entropy =      -13.89199453  energy(sigma->0) =      -13.89091539
  exchange ACFDT corr.  =        -0.00223636  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9277


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8164       2 -69.7008       3 -69.7483       4 -69.6961       5 -69.8106
 
 
 
 E-fermi :   3.2532     XC(G=0):  -5.1129     alpha+bet : -8.9779

 Fermi energy:         3.2531519185

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8891      1.00000
      2      -9.8993      1.00000
      3      -8.5483      1.00000
      4      -6.7224      1.00000
      5      -4.2440      1.00000
      6      -1.5054      1.00000
      7       1.7750      1.00000
      8       4.6580     -0.00000
      9       5.3542     -0.00000
     10       7.9074     -0.00000
     11       8.0013     -0.00000
     12      11.8843      0.00000
     13      12.2044      0.00000
     14      16.0513      0.00000
     15      16.0830      0.00000
     16      16.1255      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6414      1.00000
      2      -9.6509      1.00000
      3      -8.2987      1.00000
      4      -6.4711      1.00000
      5      -3.9874      1.00000
      6      -1.2547      1.00000
      7       2.0292      1.00000
      8       4.8763     -0.00000
      9       5.5619     -0.00000
     10       8.1068     -0.00000
     11       8.1970     -0.00000
     12      12.0229      0.00000
     13      12.3004      0.00000
     14      12.8277      0.00000
     15      13.6356      0.00000
     16      14.1720      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6414      1.00000
      2      -9.6509      1.00000
      3      -8.2987      1.00000
      4      -6.4711      1.00000
      5      -3.9874      1.00000
      6      -1.2547      1.00000
      7       2.0292      1.00000
      8       4.8763     -0.00000
      9       5.5619     -0.00000
     10       8.1068     -0.00000
     11       8.1970     -0.00000
     12      12.0229      0.00000
     13      12.3004      0.00000
     14      12.8277      0.00000
     15      13.6356      0.00000
     16      14.1827      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6414      1.00000
      2      -9.6509      1.00000
      3      -8.2987      1.00000
      4      -6.4711      1.00000
      5      -3.9874      1.00000
      6      -1.2547      1.00000
      7       2.0292      1.00000
      8       4.8763     -0.00000
      9       5.5619     -0.00000
     10       8.1068     -0.00000
     11       8.1970     -0.00000
     12      12.0229      0.00000
     13      12.3004      0.00000
     14      12.8277      0.00000
     15      13.6356      0.00000
     16      14.3770      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8983      1.00000
      2      -8.9056      1.00000
      3      -7.5495      1.00000
      4      -5.7176      1.00000
      5      -3.2204      1.00000
      6      -0.5061      1.00000
      7       2.7642      1.00147
      8       5.5023     -0.00000
      9       6.1757     -0.00000
     10       8.3836     -0.00000
     11       8.7428      0.00000
     12       9.2809      0.00000
     13       9.7600      0.00000
     14      10.8330      0.00000
     15      12.2699      0.00000
     16      12.6248      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8983      1.00000
      2      -8.9056      1.00000
      3      -7.5495      1.00000
      4      -5.7176      1.00000
      5      -3.2204      1.00000
      6      -0.5061      1.00000
      7       2.7642      1.00147
      8       5.5023     -0.00000
      9       6.1757     -0.00000
     10       8.3836     -0.00000
     11       8.7428      0.00000
     12       9.2809      0.00000
     13       9.7600      0.00000
     14      10.8330      0.00000
     15      12.3672      0.00000
     16      12.6260      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8983      1.00000
      2      -8.9056      1.00000
      3      -7.5495      1.00000
      4      -5.7176      1.00000
      5      -3.2204      1.00000
      6      -0.5061      1.00000
      7       2.7642      1.00147
      8       5.5023     -0.00000
      9       6.1757     -0.00000
     10       8.3836     -0.00000
     11       8.7428      0.00000
     12       9.2809      0.00000
     13       9.7600      0.00000
     14      10.8330      0.00000
     15      12.2694      0.00000
     16      12.6244      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6590      1.00000
      2      -7.6620      1.00000
      3      -6.2997      1.00000
      4      -4.4634      1.00000
      5      -1.9546      1.00000
      6       0.7161      1.00000
      7       3.7635     -0.00092
      8       5.0226     -0.00000
      9       6.0085     -0.00000
     10       6.7039     -0.00000
     11       7.1858     -0.00000
     12       7.3430     -0.00000
     13       8.7923      0.00000
     14       9.7189      0.00000
     15       9.9631      0.00000
     16      11.0234      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6590      1.00000
      2      -7.6620      1.00000
      3      -6.2997      1.00000
      4      -4.4634      1.00000
      5      -1.9546      1.00000
      6       0.7161      1.00000
      7       3.7635     -0.00092
      8       5.0226     -0.00000
      9       6.0085     -0.00000
     10       6.7039     -0.00000
     11       7.1858     -0.00000
     12       7.3430     -0.00000
     13       8.7923      0.00000
     14       9.7189      0.00000
     15       9.9631      0.00000
     16      10.8755      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6590      1.00000
      2      -7.6620      1.00000
      3      -6.2997      1.00000
      4      -4.4634      1.00000
      5      -1.9546      1.00000
      6       0.7161      1.00000
      7       3.7635     -0.00092
      8       5.0226     -0.00000
      9       6.0085     -0.00000
     10       6.7039     -0.00000
     11       7.1858     -0.00000
     12       7.3430     -0.00000
     13       8.7923      0.00000
     14       9.7189      0.00000
     15       9.9631      0.00000
     16      10.8755      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9205      1.00000
      2      -5.9169      1.00000
      3      -4.5481      1.00000
      4      -2.7177      1.00000
      5      -0.2729      1.00000
      6       1.1945      1.00000
      7       2.1216      1.00000
      8       2.8836      1.01266
      9       3.7991     -0.00039
     10       5.4584     -0.00000
     11       5.7242     -0.00000
     12       7.7278     -0.00000
     13       8.1912     -0.00000
     14       8.6801     -0.00000
     15       9.9669      0.00000
     16      10.9317      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9205      1.00000
      2      -5.9169      1.00000
      3      -4.5481      1.00000
      4      -2.7177      1.00000
      5      -0.2729      1.00000
      6       1.1945      1.00000
      7       2.1216      1.00000
      8       2.8836      1.01266
      9       3.7991     -0.00039
     10       5.4584     -0.00000
     11       5.7242     -0.00000
     12       7.7278     -0.00000
     13       8.1912     -0.00000
     14       8.6801     -0.00000
     15       9.9667      0.00000
     16      10.9343      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9205      1.00000
      2      -5.9169      1.00000
      3      -4.5481      1.00000
      4      -2.7177      1.00000
      5      -0.2729      1.00000
      6       1.1945      1.00000
      7       2.1216      1.00000
      8       2.8836      1.01266
      9       3.7991     -0.00039
     10       5.4584     -0.00000
     11       5.7242     -0.00000
     12       7.7278     -0.00000
     13       8.1912     -0.00000
     14       8.6801     -0.00000
     15       9.9666      0.00000
     16      10.8884      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6793      1.00000
      2      -3.6707      1.00000
      3      -2.3155      1.00000
      4      -1.9475      1.00000
      5      -1.0387      1.00000
      6      -0.5276      1.00000
      7       0.5981      1.00000
      8       2.1820      1.00000
      9       2.5831      1.00001
     10       4.6676     -0.00000
     11       4.8745     -0.00000
     12       7.1617     -0.00000
     13       7.6538     -0.00000
     14       9.7850      0.00000
     15       9.9877      0.00000
     16      10.4969      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6793      1.00000
      2      -3.6707      1.00000
      3      -2.3155      1.00000
      4      -1.9475      1.00000
      5      -1.0387      1.00000
      6      -0.5276      1.00000
      7       0.5981      1.00000
      8       2.1820      1.00000
      9       2.5831      1.00001
     10       4.6676     -0.00000
     11       4.8745     -0.00000
     12       7.1617     -0.00000
     13       7.6538     -0.00000
     14       9.7850      0.00000
     15       9.9878      0.00000
     16      10.5049      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6793      1.00000
      2      -3.6707      1.00000
      3      -2.3155      1.00000
      4      -1.9475      1.00000
      5      -1.0387      1.00000
      6      -0.5276      1.00000
      7       0.5981      1.00000
      8       2.1820      1.00000
      9       2.5831      1.00001
     10       4.6676     -0.00000
     11       4.8745     -0.00000
     12       7.1617     -0.00000
     13       7.6538     -0.00000
     14       9.7850      0.00000
     15       9.9866      0.00000
     16      10.5043      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1460      1.00000
      2      -9.1541      1.00000
      3      -7.7993      1.00000
      4      -5.9688      1.00000
      5      -3.4756      1.00000
      6      -0.7548      1.00000
      7       2.5247      1.00000
      8       5.3022     -0.00000
      9       5.9739     -0.00000
     10       8.4861     -0.00000
     11       8.5511     -0.00000
     12      10.9719      0.00000
     13      11.0178      0.00000
     14      11.5633      0.00000
     15      11.7361      0.00000
     16      12.6043      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1460      1.00000
      2      -9.1541      1.00000
      3      -7.7993      1.00000
      4      -5.9688      1.00000
      5      -3.4756      1.00000
      6      -0.7548      1.00000
      7       2.5247      1.00000
      8       5.3022     -0.00000
      9       5.9739     -0.00000
     10       8.4861     -0.00000
     11       8.5511     -0.00000
     12      10.9719      0.00000
     13      11.0178      0.00000
     14      11.5634      0.00000
     15      11.7367      0.00000
     16      12.5790      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1460      1.00000
      2      -9.1541      1.00000
      3      -7.7993      1.00000
      4      -5.9688      1.00000
      5      -3.4756      1.00000
      6      -0.7548      1.00000
      7       2.5247      1.00000
      8       5.3022     -0.00000
      9       5.9739     -0.00000
     10       8.4861     -0.00000
     11       8.5511     -0.00000
     12      10.9719      0.00000
     13      11.0178      0.00000
     14      11.5634      0.00000
     15      11.7378      0.00000
     16      12.5906      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1548      1.00000
      2      -8.1597      1.00000
      3      -6.7999      1.00000
      4      -4.9649      1.00000
      5      -2.4586      1.00000
      6       0.2345      1.00000
      7       3.4494     -0.02304
      8       5.9958     -0.00000
      9       6.7196     -0.00000
     10       7.2834     -0.00000
     11       7.9575     -0.00000
     12       8.9603      0.00000
     13       9.1852      0.00000
     14       9.5892      0.00000
     15       9.8122      0.00000
     16      10.2821      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1548      1.00000
      2      -8.1597      1.00000
      3      -6.7999      1.00000
      4      -4.9649      1.00000
      5      -2.4586      1.00000
      6       0.2345      1.00000
      7       3.4494     -0.02304
      8       5.9958     -0.00000
      9       6.7196     -0.00000
     10       7.2834     -0.00000
     11       7.9575     -0.00000
     12       8.9603      0.00000
     13       9.1852      0.00000
     14       9.5892      0.00000
     15       9.8122      0.00000
     16      10.2825      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1548      1.00000
      2      -8.1597      1.00000
      3      -6.7999      1.00000
      4      -4.9649      1.00000
      5      -2.4586      1.00000
      6       0.2345      1.00000
      7       3.4494     -0.02304
      8       5.9958     -0.00000
      9       6.7196     -0.00000
     10       7.2834     -0.00000
     11       7.9575     -0.00000
     12       8.9603      0.00000
     13       9.1852      0.00000
     14       9.5892      0.00000
     15       9.8122      0.00000
     16      10.2827      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1548      1.00000
      2      -8.1597      1.00000
      3      -6.7999      1.00000
      4      -4.9649      1.00000
      5      -2.4586      1.00000
      6       0.2345      1.00000
      7       3.4494     -0.02304
      8       5.9958     -0.00000
      9       6.7196     -0.00000
     10       7.2834     -0.00000
     11       7.9575     -0.00000
     12       8.9603      0.00000
     13       9.1852      0.00000
     14       9.5892      0.00000
     15       9.8122      0.00000
     16      10.2821      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1548      1.00000
      2      -8.1597      1.00000
      3      -6.7999      1.00000
      4      -4.9649      1.00000
      5      -2.4586      1.00000
      6       0.2345      1.00000
      7       3.4494     -0.02304
      8       5.9958     -0.00000
      9       6.7196     -0.00000
     10       7.2834     -0.00000
     11       7.9575     -0.00000
     12       8.9603      0.00000
     13       9.1852      0.00000
     14       9.5892      0.00000
     15       9.8122      0.00000
     16      10.2833      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1548      1.00000
      2      -8.1597      1.00000
      3      -6.7999      1.00000
      4      -4.9649      1.00000
      5      -2.4586      1.00000
      6       0.2345      1.00000
      7       3.4494     -0.02304
      8       5.9958     -0.00000
      9       6.7196     -0.00000
     10       7.2834     -0.00000
     11       7.9575     -0.00000
     12       8.9603      0.00000
     13       9.1852      0.00000
     14       9.5892      0.00000
     15       9.8122      0.00000
     16      10.2821      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6659      1.00000
      2      -6.6655      1.00000
      3      -5.2988      1.00000
      4      -3.4632      1.00000
      5      -0.9634      1.00000
      6       1.6233      1.00000
      7       3.1805      0.78589
      8       4.2592     -0.00000
      9       5.1540     -0.00000
     10       5.6299     -0.00000
     11       7.1487     -0.00000
     12       7.4971     -0.00000
     13       8.0364     -0.00000
     14       8.4924     -0.00000
     15       9.0574      0.00000
     16       9.6584      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6659      1.00000
      2      -6.6655      1.00000
      3      -5.2988      1.00000
      4      -3.4632      1.00000
      5      -0.9634      1.00000
      6       1.6233      1.00000
      7       3.1805      0.78589
      8       4.2592     -0.00000
      9       5.1540     -0.00000
     10       5.6299     -0.00000
     11       7.1487     -0.00000
     12       7.4971     -0.00000
     13       8.0364     -0.00000
     14       8.4924     -0.00000
     15       9.0574      0.00000
     16       9.6584      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6659      1.00000
      2      -6.6655      1.00000
      3      -5.2988      1.00000
      4      -3.4632      1.00000
      5      -0.9634      1.00000
      6       1.6233      1.00000
      7       3.1805      0.78589
      8       4.2592     -0.00000
      9       5.1540     -0.00000
     10       5.6299     -0.00000
     11       7.1487     -0.00000
     12       7.4971     -0.00000
     13       8.0364     -0.00000
     14       8.4924     -0.00000
     15       9.0574      0.00000
     16       9.6584      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6659      1.00000
      2      -6.6655      1.00000
      3      -5.2988      1.00000
      4      -3.4632      1.00000
      5      -0.9634      1.00000
      6       1.6233      1.00000
      7       3.1805      0.78589
      8       4.2592     -0.00000
      9       5.1540     -0.00000
     10       5.6299     -0.00000
     11       7.1487     -0.00000
     12       7.4971     -0.00000
     13       8.0364     -0.00000
     14       8.4924     -0.00000
     15       9.0574      0.00000
     16       9.6584      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6659      1.00000
      2      -6.6655      1.00000
      3      -5.2988      1.00000
      4      -3.4632      1.00000
      5      -0.9634      1.00000
      6       1.6233      1.00000
      7       3.1805      0.78589
      8       4.2592     -0.00000
      9       5.1540     -0.00000
     10       5.6299     -0.00000
     11       7.1487     -0.00000
     12       7.4971     -0.00000
     13       8.0364     -0.00000
     14       8.4924     -0.00000
     15       9.0574      0.00000
     16       9.6585      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6659      1.00000
      2      -6.6655      1.00000
      3      -5.2988      1.00000
      4      -3.4632      1.00000
      5      -0.9634      1.00000
      6       1.6233      1.00000
      7       3.1805      0.78589
      8       4.2592     -0.00000
      9       5.1540     -0.00000
     10       5.6299     -0.00000
     11       7.1487     -0.00000
     12       7.4970     -0.00000
     13       8.0364     -0.00000
     14       8.4924     -0.00000
     15       9.0574      0.00000
     16       9.6585      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6753      1.00000
      2      -4.6684      1.00000
      3      -3.2998      1.00000
      4      -1.5006      1.00000
      5      -0.2563      1.00000
      6       0.5027      1.00000
      7       1.3515      1.00000
      8       2.4381      1.00000
      9       3.7919     -0.00047
     10       4.0835     -0.00000
     11       6.2546     -0.00000
     12       6.7259     -0.00000
     13       7.7176     -0.00000
     14       8.4674     -0.00000
     15       8.9642      0.00000
     16       9.6132      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6753      1.00000
      2      -4.6684      1.00000
      3      -3.2998      1.00000
      4      -1.5006      1.00000
      5      -0.2563      1.00000
      6       0.5027      1.00000
      7       1.3515      1.00000
      8       2.4381      1.00000
      9       3.7919     -0.00047
     10       4.0835     -0.00000
     11       6.2546     -0.00000
     12       6.7259     -0.00000
     13       7.7176     -0.00000
     14       8.4666     -0.00000
     15       8.9921      0.00000
     16       9.6980      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6753      1.00000
      2      -4.6684      1.00000
      3      -3.2998      1.00000
      4      -1.5006      1.00000
      5      -0.2563      1.00000
      6       0.5027      1.00000
      7       1.3515      1.00000
      8       2.4381      1.00000
      9       3.7919     -0.00047
     10       4.0835     -0.00000
     11       6.2546     -0.00000
     12       6.7259     -0.00000
     13       7.7176     -0.00000
     14       8.4666     -0.00000
     15       8.9631      0.00000
     16       9.3870      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6753      1.00000
      2      -4.6684      1.00000
      3      -3.2998      1.00000
      4      -1.5006      1.00000
      5      -0.2563      1.00000
      6       0.5027      1.00000
      7       1.3515      1.00000
      8       2.4381      1.00000
      9       3.7919     -0.00047
     10       4.0835     -0.00000
     11       6.2546     -0.00000
     12       6.7259     -0.00000
     13       7.7176     -0.00000
     14       8.4666     -0.00000
     15       8.9631      0.00000
     16       9.4489      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6753      1.00000
      2      -4.6684      1.00000
      3      -3.2998      1.00000
      4      -1.5006      1.00000
      5      -0.2563      1.00000
      6       0.5027      1.00000
      7       1.3515      1.00000
      8       2.4381      1.00000
      9       3.7919     -0.00047
     10       4.0835     -0.00000
     11       6.2546     -0.00000
     12       6.7259     -0.00000
     13       7.7176     -0.00000
     14       8.4666     -0.00000
     15       8.9631      0.00000
     16       9.3943      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6753      1.00000
      2      -4.6684      1.00000
      3      -3.2998      1.00000
      4      -1.5006      1.00000
      5      -0.2563      1.00000
      6       0.5027      1.00000
      7       1.3515      1.00000
      8       2.4381      1.00000
      9       3.7919     -0.00047
     10       4.0835     -0.00000
     11       6.2546     -0.00000
     12       6.7259     -0.00000
     13       7.7176     -0.00000
     14       8.4666     -0.00000
     15       8.9631      0.00000
     16       9.3846      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1952      1.00000
      2      -3.1722      1.00000
      3      -2.1877      1.00000
      4      -2.1795      1.00000
      5      -1.0560      1.00000
      6      -0.6675      1.00000
      7       0.8134      1.00000
      8       1.5729      1.00000
      9       3.5922     -0.01875
     10       3.7467     -0.00134
     11       5.8269     -0.00000
     12       6.2203     -0.00000
     13       7.3766     -0.00000
     14       8.2039     -0.00000
     15       9.0416      0.00000
     16       9.3126      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1952      1.00000
      2      -3.1722      1.00000
      3      -2.1877      1.00000
      4      -2.1795      1.00000
      5      -1.0560      1.00000
      6      -0.6675      1.00000
      7       0.8134      1.00000
      8       1.5729      1.00000
      9       3.5922     -0.01875
     10       3.7467     -0.00134
     11       5.8269     -0.00000
     12       6.2203     -0.00000
     13       7.3766     -0.00000
     14       8.2039     -0.00000
     15       9.0415      0.00000
     16       9.3074      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1952      1.00000
      2      -3.1722      1.00000
      3      -2.1877      1.00000
      4      -2.1795      1.00000
      5      -1.0560      1.00000
      6      -0.6675      1.00000
      7       0.8134      1.00000
      8       1.5729      1.00000
      9       3.5922     -0.01875
     10       3.7467     -0.00134
     11       5.8269     -0.00000
     12       6.2203     -0.00000
     13       7.3766     -0.00000
     14       8.2039     -0.00000
     15       9.0415      0.00000
     16       9.3090      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9141      1.00000
      2      -6.9148      1.00000
      3      -5.5492      1.00000
      4      -3.7131      1.00000
      5      -1.2066      1.00000
      6       1.4334      1.00000
      7       4.3361     -0.00000
      8       5.4634     -0.00000
      9       5.8683     -0.00000
     10       6.5250     -0.00000
     11       6.8425     -0.00000
     12       7.3027     -0.00000
     13       7.7889     -0.00000
     14       7.8884     -0.00000
     15       8.0372     -0.00000
     16       9.4104      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9141      1.00000
      2      -6.9148      1.00000
      3      -5.5492      1.00000
      4      -3.7131      1.00000
      5      -1.2066      1.00000
      6       1.4334      1.00000
      7       4.3361     -0.00000
      8       5.4634     -0.00000
      9       5.8683     -0.00000
     10       6.5250     -0.00000
     11       6.8425     -0.00000
     12       7.3027     -0.00000
     13       7.7889     -0.00000
     14       7.8884     -0.00000
     15       8.0372     -0.00000
     16       9.4729      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9141      1.00000
      2      -6.9148      1.00000
      3      -5.5492      1.00000
      4      -3.7131      1.00000
      5      -1.2066      1.00000
      6       1.4334      1.00000
      7       4.3361     -0.00000
      8       5.4634     -0.00000
      9       5.8683     -0.00000
     10       6.5250     -0.00000
     11       6.8425     -0.00000
     12       7.3027     -0.00000
     13       7.7889     -0.00000
     14       7.8884     -0.00000
     15       8.0372     -0.00000
     16       9.4148      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1724      1.00000
      2      -5.1680      1.00000
      3      -3.7976      1.00000
      4      -1.9765      1.00000
      5       0.4414      1.00000
      6       1.9220      1.00000
      7       2.7978      1.00296
      8       3.5405     -0.03035
      9       4.4592     -0.00000
     10       4.6141     -0.00000
     11       5.5240     -0.00000
     12       6.0673     -0.00000
     13       6.6690     -0.00000
     14       7.1782     -0.00000
     15       8.4555     -0.00000
     16       8.8333      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1724      1.00000
      2      -5.1680      1.00000
      3      -3.7976      1.00000
      4      -1.9765      1.00000
      5       0.4414      1.00000
      6       1.9220      1.00000
      7       2.7978      1.00296
      8       3.5405     -0.03035
      9       4.4592     -0.00000
     10       4.6141     -0.00000
     11       5.5240     -0.00000
     12       6.0673     -0.00000
     13       6.6690     -0.00000
     14       7.1782     -0.00000
     15       8.4534     -0.00000
     16       8.8287      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1724      1.00000
      2      -5.1680      1.00000
      3      -3.7976      1.00000
      4      -1.9765      1.00000
      5       0.4414      1.00000
      6       1.9220      1.00000
      7       2.7978      1.00296
      8       3.5405     -0.03035
      9       4.4592     -0.00000
     10       4.6141     -0.00000
     11       5.5240     -0.00000
     12       6.0673     -0.00000
     13       6.6690     -0.00000
     14       7.1782     -0.00000
     15       8.4510     -0.00000
     16       8.8190      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1724      1.00000
      2      -5.1680      1.00000
      3      -3.7976      1.00000
      4      -1.9765      1.00000
      5       0.4414      1.00000
      6       1.9220      1.00000
      7       2.7978      1.00296
      8       3.5405     -0.03035
      9       4.4592     -0.00000
     10       4.6141     -0.00000
     11       5.5240     -0.00000
     12       6.0673     -0.00000
     13       6.6690     -0.00000
     14       7.1782     -0.00000
     15       8.4503     -0.00000
     16       8.8240      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1724      1.00000
      2      -5.1680      1.00000
      3      -3.7976      1.00000
      4      -1.9765      1.00000
      5       0.4414      1.00000
      6       1.9220      1.00000
      7       2.7978      1.00296
      8       3.5405     -0.03035
      9       4.4592     -0.00000
     10       4.6141     -0.00000
     11       5.5240     -0.00000
     12       6.0673     -0.00000
     13       6.6690     -0.00000
     14       7.1782     -0.00000
     15       8.4517     -0.00000
     16       8.8373      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1724      1.00000
      2      -5.1680      1.00000
      3      -3.7976      1.00000
      4      -1.9765      1.00000
      5       0.4414      1.00000
      6       1.9220      1.00000
      7       2.7978      1.00296
      8       3.5405     -0.03035
      9       4.4592     -0.00000
     10       4.6141     -0.00000
     11       5.5240     -0.00000
     12       6.0673     -0.00000
     13       6.6690     -0.00000
     14       7.1782     -0.00000
     15       8.5029     -0.00000
     16       8.9398      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9268      1.00000
      2      -2.9227      1.00000
      3      -1.5733      1.00000
      4      -1.1950      1.00000
      5      -0.3067      1.00000
      6       0.1906      1.00000
      7       1.3247      1.00000
      8       2.8089      1.00367
      9       3.1738      0.80846
     10       4.0876     -0.00000
     11       4.8517     -0.00000
     12       5.6140     -0.00000
     13       5.9088     -0.00000
     14       6.8017     -0.00000
     15       7.9193     -0.00000
     16       8.2793     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9268      1.00000
      2      -2.9227      1.00000
      3      -1.5733      1.00000
      4      -1.1950      1.00000
      5      -0.3067      1.00000
      6       0.1906      1.00000
      7       1.3247      1.00000
      8       2.8089      1.00367
      9       3.1738      0.80847
     10       4.0876     -0.00000
     11       4.8517     -0.00000
     12       5.6140     -0.00000
     13       5.9088     -0.00000
     14       6.8017     -0.00000
     15       7.9189     -0.00000
     16       8.3404     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9268      1.00000
      2      -2.9227      1.00000
      3      -1.5733      1.00000
      4      -1.1950      1.00000
      5      -0.3067      1.00000
      6       0.1906      1.00000
      7       1.3247      1.00000
      8       2.8089      1.00367
      9       3.1738      0.80848
     10       4.0876     -0.00000
     11       4.8517     -0.00000
     12       5.6140     -0.00000
     13       5.9088     -0.00000
     14       6.8017     -0.00000
     15       7.9188     -0.00000
     16       8.3805     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9268      1.00000
      2      -2.9227      1.00000
      3      -1.5733      1.00000
      4      -1.1950      1.00000
      5      -0.3067      1.00000
      6       0.1906      1.00000
      7       1.3247      1.00000
      8       2.8089      1.00367
      9       3.1738      0.80846
     10       4.0876     -0.00000
     11       4.8517     -0.00000
     12       5.6140     -0.00000
     13       5.9088     -0.00000
     14       6.8017     -0.00000
     15       7.9188     -0.00000
     16       8.3035     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9268      1.00000
      2      -2.9227      1.00000
      3      -1.5733      1.00000
      4      -1.1950      1.00000
      5      -0.3067      1.00000
      6       0.1906      1.00000
      7       1.3247      1.00000
      8       2.8089      1.00367
      9       3.1738      0.80848
     10       4.0876     -0.00000
     11       4.8517     -0.00000
     12       5.6140     -0.00000
     13       5.9088     -0.00000
     14       6.8017     -0.00000
     15       7.9190     -0.00000
     16       8.2704     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9268      1.00000
      2      -2.9227      1.00000
      3      -1.5733      1.00000
      4      -1.1950      1.00000
      5      -0.3067      1.00000
      6       0.1906      1.00000
      7       1.3247      1.00000
      8       2.8089      1.00367
      9       3.1738      0.80847
     10       4.0876     -0.00000
     11       4.8517     -0.00000
     12       5.6140     -0.00000
     13       5.9088     -0.00000
     14       6.8017     -0.00000
     15       7.9191     -0.00000
     16       8.4063     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1745      1.00000
      2      -3.1707      1.00000
      3      -1.8092      1.00000
      4      -0.0676      1.00000
      5       1.2141      1.00000
      6       1.2280      1.00000
      7       1.7934      1.00000
      8       2.2055      1.00000
      9       2.9445      1.02572
     10       3.4628     -0.02941
     11       4.2186     -0.00000
     12       5.3036     -0.00000
     13       5.3476     -0.00000
     14       6.0085     -0.00000
     15       7.8754     -0.00000
     16       7.9270     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1745      1.00000
      2      -3.1707      1.00000
      3      -1.8092      1.00000
      4      -0.0676      1.00000
      5       1.2141      1.00000
      6       1.2280      1.00000
      7       1.7934      1.00000
      8       2.2055      1.00000
      9       2.9445      1.02572
     10       3.4628     -0.02941
     11       4.2186     -0.00000
     12       5.3036     -0.00000
     13       5.3476     -0.00000
     14       6.0085     -0.00000
     15       7.8752     -0.00000
     16       7.9139     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1745      1.00000
      2      -3.1707      1.00000
      3      -1.8092      1.00000
      4      -0.0676      1.00000
      5       1.2141      1.00000
      6       1.2280      1.00000
      7       1.7934      1.00000
      8       2.2055      1.00000
      9       2.9445      1.02572
     10       3.4628     -0.02941
     11       4.2186     -0.00000
     12       5.3036     -0.00000
     13       5.3476     -0.00000
     14       6.0085     -0.00000
     15       7.8791     -0.00000
     16       7.9145     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6948      1.00000
      2      -1.6685      1.00000
      3      -0.7272      1.00000
      4      -0.6767      1.00000
      5       0.3951      1.00000
      6       0.7562      1.00000
      7       1.0200      1.00000
      8       1.8028      1.00000
      9       2.3255      1.00000
     10       2.5900      1.00001
     11       3.9151     -0.00001
     12       5.1969     -0.00000
     13       5.4452     -0.00000
     14       5.5996     -0.00000
     15       7.3041     -0.00000
     16       7.6339     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6948      1.00000
      2      -1.6685      1.00000
      3      -0.7272      1.00000
      4      -0.6767      1.00000
      5       0.3951      1.00000
      6       0.7562      1.00000
      7       1.0200      1.00000
      8       1.8028      1.00000
      9       2.3255      1.00000
     10       2.5900      1.00001
     11       3.9151     -0.00001
     12       5.1969     -0.00000
     13       5.4452     -0.00000
     14       5.5996     -0.00000
     15       7.3044     -0.00000
     16       7.6749     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6948      1.00000
      2      -1.6685      1.00000
      3      -0.7272      1.00000
      4      -0.6767      1.00000
      5       0.3951      1.00000
      6       0.7562      1.00000
      7       1.0200      1.00000
      8       1.8028      1.00000
      9       2.3255      1.00000
     10       2.5900      1.00001
     11       3.9151     -0.00001
     12       5.1969     -0.00000
     13       5.4452     -0.00000
     14       5.5996     -0.00000
     15       7.3041     -0.00000
     16       7.6549     -0.00000
 Fermi energy:         3.2531519185

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8891      1.00000
      2      -9.8993      1.00000
      3      -8.5483      1.00000
      4      -6.7224      1.00000
      5      -4.2440      1.00000
      6      -1.5054      1.00000
      7       1.7750      1.00000
      8       4.6580     -0.00000
      9       5.3542     -0.00000
     10       7.9074     -0.00000
     11       8.0013     -0.00000
     12      11.8843      0.00000
     13      12.2044      0.00000
     14      16.0581      0.00000
     15      16.0872      0.00000
     16      16.2304      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6414      1.00000
      2      -9.6509      1.00000
      3      -8.2987      1.00000
      4      -6.4711      1.00000
      5      -3.9874      1.00000
      6      -1.2547      1.00000
      7       2.0292      1.00000
      8       4.8763     -0.00000
      9       5.5619     -0.00000
     10       8.1068     -0.00000
     11       8.1970     -0.00000
     12      12.0229      0.00000
     13      12.3004      0.00000
     14      12.8277      0.00000
     15      13.6356      0.00000
     16      14.2234      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6414      1.00000
      2      -9.6509      1.00000
      3      -8.2987      1.00000
      4      -6.4711      1.00000
      5      -3.9874      1.00000
      6      -1.2547      1.00000
      7       2.0292      1.00000
      8       4.8763     -0.00000
      9       5.5619     -0.00000
     10       8.1068     -0.00000
     11       8.1970     -0.00000
     12      12.0229      0.00000
     13      12.3004      0.00000
     14      12.8277      0.00000
     15      13.6356      0.00000
     16      14.1779      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6414      1.00000
      2      -9.6509      1.00000
      3      -8.2987      1.00000
      4      -6.4711      1.00000
      5      -3.9874      1.00000
      6      -1.2547      1.00000
      7       2.0292      1.00000
      8       4.8763     -0.00000
      9       5.5619     -0.00000
     10       8.1068     -0.00000
     11       8.1970     -0.00000
     12      12.0229      0.00000
     13      12.3004      0.00000
     14      12.8277      0.00000
     15      13.6356      0.00000
     16      14.1882      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.8983      1.00000
      2      -8.9056      1.00000
      3      -7.5495      1.00000
      4      -5.7176      1.00000
      5      -3.2204      1.00000
      6      -0.5061      1.00000
      7       2.7642      1.00147
      8       5.5023     -0.00000
      9       6.1757     -0.00000
     10       8.3836     -0.00000
     11       8.7428      0.00000
     12       9.2809      0.00000
     13       9.7600      0.00000
     14      10.8330      0.00000
     15      12.2703      0.00000
     16      12.6340      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8983      1.00000
      2      -8.9056      1.00000
      3      -7.5495      1.00000
      4      -5.7176      1.00000
      5      -3.2204      1.00000
      6      -0.5061      1.00000
      7       2.7642      1.00147
      8       5.5023     -0.00000
      9       6.1757     -0.00000
     10       8.3836     -0.00000
     11       8.7428      0.00000
     12       9.2809      0.00000
     13       9.7600      0.00000
     14      10.8330      0.00000
     15      12.2689      0.00000
     16      12.6244      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.8983      1.00000
      2      -8.9056      1.00000
      3      -7.5495      1.00000
      4      -5.7176      1.00000
      5      -3.2204      1.00000
      6      -0.5061      1.00000
      7       2.7642      1.00147
      8       5.5023     -0.00000
      9       6.1757     -0.00000
     10       8.3836     -0.00000
     11       8.7428      0.00000
     12       9.2809      0.00000
     13       9.7600      0.00000
     14      10.8330      0.00000
     15      12.2690      0.00000
     16      12.6241      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6590      1.00000
      2      -7.6620      1.00000
      3      -6.2997      1.00000
      4      -4.4634      1.00000
      5      -1.9546      1.00000
      6       0.7161      1.00000
      7       3.7635     -0.00092
      8       5.0226     -0.00000
      9       6.0085     -0.00000
     10       6.7039     -0.00000
     11       7.1858     -0.00000
     12       7.3430     -0.00000
     13       8.7923      0.00000
     14       9.7189      0.00000
     15       9.9631      0.00000
     16      10.8755      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6590      1.00000
      2      -7.6620      1.00000
      3      -6.2997      1.00000
      4      -4.4634      1.00000
      5      -1.9546      1.00000
      6       0.7161      1.00000
      7       3.7635     -0.00092
      8       5.0226     -0.00000
      9       6.0085     -0.00000
     10       6.7039     -0.00000
     11       7.1858     -0.00000
     12       7.3430     -0.00000
     13       8.7923      0.00000
     14       9.7189      0.00000
     15       9.9631      0.00000
     16      10.8755      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6590      1.00000
      2      -7.6620      1.00000
      3      -6.2997      1.00000
      4      -4.4634      1.00000
      5      -1.9546      1.00000
      6       0.7161      1.00000
      7       3.7635     -0.00092
      8       5.0226     -0.00000
      9       6.0085     -0.00000
     10       6.7039     -0.00000
     11       7.1858     -0.00000
     12       7.3430     -0.00000
     13       8.7923      0.00000
     14       9.7189      0.00000
     15       9.9631      0.00000
     16      10.8755      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9205      1.00000
      2      -5.9169      1.00000
      3      -4.5481      1.00000
      4      -2.7177      1.00000
      5      -0.2729      1.00000
      6       1.1945      1.00000
      7       2.1216      1.00000
      8       2.8836      1.01266
      9       3.7991     -0.00039
     10       5.4584     -0.00000
     11       5.7242     -0.00000
     12       7.7278     -0.00000
     13       8.1912     -0.00000
     14       8.6801     -0.00000
     15       9.9666      0.00000
     16      10.8883      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9205      1.00000
      2      -5.9169      1.00000
      3      -4.5481      1.00000
      4      -2.7177      1.00000
      5      -0.2729      1.00000
      6       1.1945      1.00000
      7       2.1216      1.00000
      8       2.8836      1.01266
      9       3.7991     -0.00039
     10       5.4584     -0.00000
     11       5.7242     -0.00000
     12       7.7278     -0.00000
     13       8.1912     -0.00000
     14       8.6801     -0.00000
     15       9.9667      0.00000
     16      10.9056      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9205      1.00000
      2      -5.9169      1.00000
      3      -4.5481      1.00000
      4      -2.7177      1.00000
      5      -0.2729      1.00000
      6       1.1945      1.00000
      7       2.1216      1.00000
      8       2.8836      1.01266
      9       3.7991     -0.00039
     10       5.4584     -0.00000
     11       5.7242     -0.00000
     12       7.7278     -0.00000
     13       8.1912     -0.00000
     14       8.6801     -0.00000
     15       9.9666      0.00000
     16      10.9375      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6793      1.00000
      2      -3.6707      1.00000
      3      -2.3155      1.00000
      4      -1.9475      1.00000
      5      -1.0387      1.00000
      6      -0.5276      1.00000
      7       0.5981      1.00000
      8       2.1820      1.00000
      9       2.5831      1.00001
     10       4.6676     -0.00000
     11       4.8745     -0.00000
     12       7.1617     -0.00000
     13       7.6538     -0.00000
     14       9.7850      0.00000
     15       9.9884      0.00000
     16      10.4970      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6793      1.00000
      2      -3.6707      1.00000
      3      -2.3155      1.00000
      4      -1.9475      1.00000
      5      -1.0387      1.00000
      6      -0.5276      1.00000
      7       0.5981      1.00000
      8       2.1820      1.00000
      9       2.5831      1.00001
     10       4.6676     -0.00000
     11       4.8745     -0.00000
     12       7.1617     -0.00000
     13       7.6538     -0.00000
     14       9.7863      0.00000
     15       9.9914      0.00000
     16      10.4401      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6793      1.00000
      2      -3.6707      1.00000
      3      -2.3155      1.00000
      4      -1.9475      1.00000
      5      -1.0387      1.00000
      6      -0.5276      1.00000
      7       0.5981      1.00000
      8       2.1820      1.00000
      9       2.5831      1.00001
     10       4.6676     -0.00000
     11       4.8745     -0.00000
     12       7.1617     -0.00000
     13       7.6538     -0.00000
     14       9.7850      0.00000
     15       9.9871      0.00000
     16      10.5000      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1460      1.00000
      2      -9.1541      1.00000
      3      -7.7993      1.00000
      4      -5.9688      1.00000
      5      -3.4756      1.00000
      6      -0.7548      1.00000
      7       2.5247      1.00000
      8       5.3022     -0.00000
      9       5.9739     -0.00000
     10       8.4861     -0.00000
     11       8.5511     -0.00000
     12      10.9719      0.00000
     13      11.0178      0.00000
     14      11.5634      0.00000
     15      11.7368      0.00000
     16      12.5778      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1460      1.00000
      2      -9.1541      1.00000
      3      -7.7993      1.00000
      4      -5.9688      1.00000
      5      -3.4756      1.00000
      6      -0.7548      1.00000
      7       2.5247      1.00000
      8       5.3022     -0.00000
      9       5.9739     -0.00000
     10       8.4861     -0.00000
     11       8.5511     -0.00000
     12      10.9719      0.00000
     13      11.0178      0.00000
     14      11.5635      0.00000
     15      11.7362      0.00000
     16      12.5846      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1460      1.00000
      2      -9.1541      1.00000
      3      -7.7993      1.00000
      4      -5.9688      1.00000
      5      -3.4756      1.00000
      6      -0.7548      1.00000
      7       2.5247      1.00000
      8       5.3022     -0.00000
      9       5.9739     -0.00000
     10       8.4861     -0.00000
     11       8.5511     -0.00000
     12      10.9719      0.00000
     13      11.0178      0.00000
     14      11.5634      0.00000
     15      11.7365      0.00000
     16      12.5648      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1548      1.00000
      2      -8.1597      1.00000
      3      -6.7999      1.00000
      4      -4.9649      1.00000
      5      -2.4586      1.00000
      6       0.2345      1.00000
      7       3.4494     -0.02304
      8       5.9958     -0.00000
      9       6.7196     -0.00000
     10       7.2834     -0.00000
     11       7.9575     -0.00000
     12       8.9603      0.00000
     13       9.1852      0.00000
     14       9.5892      0.00000
     15       9.8122      0.00000
     16      10.2862      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1548      1.00000
      2      -8.1597      1.00000
      3      -6.7999      1.00000
      4      -4.9649      1.00000
      5      -2.4586      1.00000
      6       0.2345      1.00000
      7       3.4494     -0.02304
      8       5.9958     -0.00000
      9       6.7196     -0.00000
     10       7.2834     -0.00000
     11       7.9575     -0.00000
     12       8.9603      0.00000
     13       9.1852      0.00000
     14       9.5892      0.00000
     15       9.8122      0.00000
     16      10.2861      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1548      1.00000
      2      -8.1597      1.00000
      3      -6.7999      1.00000
      4      -4.9649      1.00000
      5      -2.4586      1.00000
      6       0.2345      1.00000
      7       3.4494     -0.02304
      8       5.9958     -0.00000
      9       6.7196     -0.00000
     10       7.2834     -0.00000
     11       7.9575     -0.00000
     12       8.9603      0.00000
     13       9.1852      0.00000
     14       9.5892      0.00000
     15       9.8122      0.00000
     16      10.2831      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1548      1.00000
      2      -8.1597      1.00000
      3      -6.7999      1.00000
      4      -4.9649      1.00000
      5      -2.4586      1.00000
      6       0.2345      1.00000
      7       3.4494     -0.02304
      8       5.9958     -0.00000
      9       6.7196     -0.00000
     10       7.2834     -0.00000
     11       7.9575     -0.00000
     12       8.9603      0.00000
     13       9.1852      0.00000
     14       9.5892      0.00000
     15       9.8122      0.00000
     16      10.2824      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1548      1.00000
      2      -8.1597      1.00000
      3      -6.7999      1.00000
      4      -4.9649      1.00000
      5      -2.4586      1.00000
      6       0.2345      1.00000
      7       3.4494     -0.02304
      8       5.9958     -0.00000
      9       6.7196     -0.00000
     10       7.2834     -0.00000
     11       7.9575     -0.00000
     12       8.9603      0.00000
     13       9.1852      0.00000
     14       9.5892      0.00000
     15       9.8122      0.00000
     16      10.2821      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1548      1.00000
      2      -8.1597      1.00000
      3      -6.7999      1.00000
      4      -4.9649      1.00000
      5      -2.4586      1.00000
      6       0.2345      1.00000
      7       3.4494     -0.02304
      8       5.9958     -0.00000
      9       6.7196     -0.00000
     10       7.2834     -0.00000
     11       7.9575     -0.00000
     12       8.9603      0.00000
     13       9.1852      0.00000
     14       9.5892      0.00000
     15       9.8122      0.00000
     16      10.2824      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6659      1.00000
      2      -6.6655      1.00000
      3      -5.2988      1.00000
      4      -3.4632      1.00000
      5      -0.9634      1.00000
      6       1.6233      1.00000
      7       3.1805      0.78590
      8       4.2592     -0.00000
      9       5.1540     -0.00000
     10       5.6299     -0.00000
     11       7.1487     -0.00000
     12       7.4971     -0.00000
     13       8.0364     -0.00000
     14       8.4924     -0.00000
     15       9.0574      0.00000
     16       9.6584      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6659      1.00000
      2      -6.6655      1.00000
      3      -5.2988      1.00000
      4      -3.4632      1.00000
      5      -0.9634      1.00000
      6       1.6233      1.00000
      7       3.1805      0.78589
      8       4.2592     -0.00000
      9       5.1540     -0.00000
     10       5.6299     -0.00000
     11       7.1487     -0.00000
     12       7.4970     -0.00000
     13       8.0364     -0.00000
     14       8.4924     -0.00000
     15       9.0574      0.00000
     16       9.6593      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6659      1.00000
      2      -6.6655      1.00000
      3      -5.2988      1.00000
      4      -3.4632      1.00000
      5      -0.9634      1.00000
      6       1.6233      1.00000
      7       3.1805      0.78589
      8       4.2592     -0.00000
      9       5.1540     -0.00000
     10       5.6299     -0.00000
     11       7.1487     -0.00000
     12       7.4970     -0.00000
     13       8.0364     -0.00000
     14       8.4924     -0.00000
     15       9.0574      0.00000
     16       9.6584      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6659      1.00000
      2      -6.6655      1.00000
      3      -5.2988      1.00000
      4      -3.4632      1.00000
      5      -0.9634      1.00000
      6       1.6233      1.00000
      7       3.1805      0.78590
      8       4.2592     -0.00000
      9       5.1540     -0.00000
     10       5.6299     -0.00000
     11       7.1487     -0.00000
     12       7.4970     -0.00000
     13       8.0364     -0.00000
     14       8.4924     -0.00000
     15       9.0574      0.00000
     16       9.6584      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6659      1.00000
      2      -6.6655      1.00000
      3      -5.2988      1.00000
      4      -3.4632      1.00000
      5      -0.9634      1.00000
      6       1.6233      1.00000
      7       3.1805      0.78589
      8       4.2592     -0.00000
      9       5.1540     -0.00000
     10       5.6299     -0.00000
     11       7.1487     -0.00000
     12       7.4970     -0.00000
     13       8.0364     -0.00000
     14       8.4924     -0.00000
     15       9.0574      0.00000
     16       9.6584      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6659      1.00000
      2      -6.6655      1.00000
      3      -5.2988      1.00000
      4      -3.4632      1.00000
      5      -0.9634      1.00000
      6       1.6233      1.00000
      7       3.1805      0.78589
      8       4.2592     -0.00000
      9       5.1540     -0.00000
     10       5.6299     -0.00000
     11       7.1487     -0.00000
     12       7.4970     -0.00000
     13       8.0364     -0.00000
     14       8.4924     -0.00000
     15       9.0574      0.00000
     16       9.6587      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6753      1.00000
      2      -4.6684      1.00000
      3      -3.2998      1.00000
      4      -1.5006      1.00000
      5      -0.2563      1.00000
      6       0.5027      1.00000
      7       1.3515      1.00000
      8       2.4381      1.00000
      9       3.7919     -0.00047
     10       4.0835     -0.00000
     11       6.2546     -0.00000
     12       6.7259     -0.00000
     13       7.7176     -0.00000
     14       8.4666     -0.00000
     15       8.9631      0.00000
     16       9.3991      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6753      1.00000
      2      -4.6684      1.00000
      3      -3.2998      1.00000
      4      -1.5006      1.00000
      5      -0.2563      1.00000
      6       0.5027      1.00000
      7       1.3515      1.00000
      8       2.4381      1.00000
      9       3.7919     -0.00047
     10       4.0835     -0.00000
     11       6.2546     -0.00000
     12       6.7259     -0.00000
     13       7.7176     -0.00000
     14       8.4667     -0.00000
     15       8.9642      0.00000
     16       9.6471      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6753      1.00000
      2      -4.6684      1.00000
      3      -3.2998      1.00000
      4      -1.5006      1.00000
      5      -0.2563      1.00000
      6       0.5027      1.00000
      7       1.3515      1.00000
      8       2.4381      1.00000
      9       3.7919     -0.00047
     10       4.0835     -0.00000
     11       6.2546     -0.00000
     12       6.7259     -0.00000
     13       7.7176     -0.00000
     14       8.4666     -0.00000
     15       8.9631      0.00000
     16       9.3859      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6753      1.00000
      2      -4.6684      1.00000
      3      -3.2998      1.00000
      4      -1.5006      1.00000
      5      -0.2563      1.00000
      6       0.5027      1.00000
      7       1.3515      1.00000
      8       2.4381      1.00000
      9       3.7919     -0.00047
     10       4.0835     -0.00000
     11       6.2546     -0.00000
     12       6.7259     -0.00000
     13       7.7176     -0.00000
     14       8.4666     -0.00000
     15       8.9631      0.00000
     16       9.3848      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6753      1.00000
      2      -4.6684      1.00000
      3      -3.2998      1.00000
      4      -1.5006      1.00000
      5      -0.2563      1.00000
      6       0.5027      1.00000
      7       1.3515      1.00000
      8       2.4381      1.00000
      9       3.7919     -0.00047
     10       4.0835     -0.00000
     11       6.2546     -0.00000
     12       6.7259     -0.00000
     13       7.7176     -0.00000
     14       8.4666     -0.00000
     15       8.9631      0.00000
     16       9.3945      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6753      1.00000
      2      -4.6684      1.00000
      3      -3.2998      1.00000
      4      -1.5006      1.00000
      5      -0.2563      1.00000
      6       0.5027      1.00000
      7       1.3515      1.00000
      8       2.4381      1.00000
      9       3.7919     -0.00047
     10       4.0835     -0.00000
     11       6.2546     -0.00000
     12       6.7259     -0.00000
     13       7.7176     -0.00000
     14       8.4666     -0.00000
     15       8.9632      0.00000
     16       9.6008      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1952      1.00000
      2      -3.1722      1.00000
      3      -2.1877      1.00000
      4      -2.1795      1.00000
      5      -1.0560      1.00000
      6      -0.6675      1.00000
      7       0.8134      1.00000
      8       1.5729      1.00000
      9       3.5922     -0.01875
     10       3.7467     -0.00134
     11       5.8269     -0.00000
     12       6.2203     -0.00000
     13       7.3766     -0.00000
     14       8.2039     -0.00000
     15       9.0416      0.00000
     16       9.3078      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1952      1.00000
      2      -3.1722      1.00000
      3      -2.1877      1.00000
      4      -2.1795      1.00000
      5      -1.0560      1.00000
      6      -0.6675      1.00000
      7       0.8134      1.00000
      8       1.5729      1.00000
      9       3.5922     -0.01875
     10       3.7467     -0.00134
     11       5.8269     -0.00000
     12       6.2203     -0.00000
     13       7.3766     -0.00000
     14       8.2039     -0.00000
     15       9.0415      0.00000
     16       9.3077      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1952      1.00000
      2      -3.1722      1.00000
      3      -2.1877      1.00000
      4      -2.1795      1.00000
      5      -1.0560      1.00000
      6      -0.6675      1.00000
      7       0.8134      1.00000
      8       1.5729      1.00000
      9       3.5922     -0.01875
     10       3.7467     -0.00134
     11       5.8269     -0.00000
     12       6.2203     -0.00000
     13       7.3766     -0.00000
     14       8.2039     -0.00000
     15       9.0415      0.00000
     16       9.3073      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9141      1.00000
      2      -6.9148      1.00000
      3      -5.5492      1.00000
      4      -3.7131      1.00000
      5      -1.2066      1.00000
      6       1.4334      1.00000
      7       4.3361     -0.00000
      8       5.4634     -0.00000
      9       5.8683     -0.00000
     10       6.5250     -0.00000
     11       6.8425     -0.00000
     12       7.3027     -0.00000
     13       7.7889     -0.00000
     14       7.8884     -0.00000
     15       8.0372     -0.00000
     16       9.5942      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9141      1.00000
      2      -6.9148      1.00000
      3      -5.5492      1.00000
      4      -3.7131      1.00000
      5      -1.2066      1.00000
      6       1.4334      1.00000
      7       4.3361     -0.00000
      8       5.4634     -0.00000
      9       5.8683     -0.00000
     10       6.5250     -0.00000
     11       6.8425     -0.00000
     12       7.3027     -0.00000
     13       7.7889     -0.00000
     14       7.8884     -0.00000
     15       8.0372     -0.00000
     16       9.5930      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9141      1.00000
      2      -6.9148      1.00000
      3      -5.5492      1.00000
      4      -3.7131      1.00000
      5      -1.2066      1.00000
      6       1.4334      1.00000
      7       4.3361     -0.00000
      8       5.4634     -0.00000
      9       5.8683     -0.00000
     10       6.5250     -0.00000
     11       6.8425     -0.00000
     12       7.3027     -0.00000
     13       7.7889     -0.00000
     14       7.8884     -0.00000
     15       8.0372     -0.00000
     16       9.4194      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1724      1.00000
      2      -5.1680      1.00000
      3      -3.7976      1.00000
      4      -1.9765      1.00000
      5       0.4414      1.00000
      6       1.9220      1.00000
      7       2.7978      1.00296
      8       3.5405     -0.03035
      9       4.4592     -0.00000
     10       4.6141     -0.00000
     11       5.5240     -0.00000
     12       6.0673     -0.00000
     13       6.6690     -0.00000
     14       7.1782     -0.00000
     15       8.4509     -0.00000
     16       8.8229      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1724      1.00000
      2      -5.1680      1.00000
      3      -3.7976      1.00000
      4      -1.9765      1.00000
      5       0.4414      1.00000
      6       1.9220      1.00000
      7       2.7978      1.00296
      8       3.5405     -0.03035
      9       4.4592     -0.00000
     10       4.6141     -0.00000
     11       5.5240     -0.00000
     12       6.0673     -0.00000
     13       6.6690     -0.00000
     14       7.1782     -0.00000
     15       8.4670     -0.00000
     16       8.8709      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1724      1.00000
      2      -5.1680      1.00000
      3      -3.7976      1.00000
      4      -1.9765      1.00000
      5       0.4414      1.00000
      6       1.9220      1.00000
      7       2.7978      1.00296
      8       3.5405     -0.03035
      9       4.4592     -0.00000
     10       4.6141     -0.00000
     11       5.5240     -0.00000
     12       6.0673     -0.00000
     13       6.6690     -0.00000
     14       7.1782     -0.00000
     15       8.4594     -0.00000
     16       8.8542      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1724      1.00000
      2      -5.1680      1.00000
      3      -3.7976      1.00000
      4      -1.9765      1.00000
      5       0.4414      1.00000
      6       1.9220      1.00000
      7       2.7978      1.00296
      8       3.5405     -0.03035
      9       4.4592     -0.00000
     10       4.6141     -0.00000
     11       5.5240     -0.00000
     12       6.0673     -0.00000
     13       6.6690     -0.00000
     14       7.1782     -0.00000
     15       8.4507     -0.00000
     16       8.8217      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1724      1.00000
      2      -5.1680      1.00000
      3      -3.7976      1.00000
      4      -1.9765      1.00000
      5       0.4414      1.00000
      6       1.9220      1.00000
      7       2.7978      1.00296
      8       3.5405     -0.03035
      9       4.4592     -0.00000
     10       4.6141     -0.00000
     11       5.5240     -0.00000
     12       6.0673     -0.00000
     13       6.6690     -0.00000
     14       7.1782     -0.00000
     15       8.4520     -0.00000
     16       8.9445      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1724      1.00000
      2      -5.1680      1.00000
      3      -3.7976      1.00000
      4      -1.9765      1.00000
      5       0.4414      1.00000
      6       1.9220      1.00000
      7       2.7978      1.00296
      8       3.5405     -0.03035
      9       4.4592     -0.00000
     10       4.6141     -0.00000
     11       5.5240     -0.00000
     12       6.0673     -0.00000
     13       6.6690     -0.00000
     14       7.1782     -0.00000
     15       8.4533     -0.00000
     16       8.8334      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9268      1.00000
      2      -2.9227      1.00000
      3      -1.5733      1.00000
      4      -1.1950      1.00000
      5      -0.3067      1.00000
      6       0.1906      1.00000
      7       1.3247      1.00000
      8       2.8089      1.00367
      9       3.1738      0.80848
     10       4.0876     -0.00000
     11       4.8517     -0.00000
     12       5.6140     -0.00000
     13       5.9088     -0.00000
     14       6.8017     -0.00000
     15       7.9187     -0.00000
     16       8.2767     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9268      1.00000
      2      -2.9227      1.00000
      3      -1.5733      1.00000
      4      -1.1950      1.00000
      5      -0.3067      1.00000
      6       0.1906      1.00000
      7       1.3247      1.00000
      8       2.8089      1.00367
      9       3.1738      0.80849
     10       4.0876     -0.00000
     11       4.8517     -0.00000
     12       5.6140     -0.00000
     13       5.9088     -0.00000
     14       6.8017     -0.00000
     15       7.9186     -0.00000
     16       8.3029     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9268      1.00000
      2      -2.9227      1.00000
      3      -1.5733      1.00000
      4      -1.1950      1.00000
      5      -0.3067      1.00000
      6       0.1906      1.00000
      7       1.3247      1.00000
      8       2.8089      1.00367
      9       3.1738      0.80847
     10       4.0876     -0.00000
     11       4.8517     -0.00000
     12       5.6140     -0.00000
     13       5.9088     -0.00000
     14       6.8017     -0.00000
     15       7.9186     -0.00000
     16       8.2776     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9268      1.00000
      2      -2.9227      1.00000
      3      -1.5733      1.00000
      4      -1.1950      1.00000
      5      -0.3067      1.00000
      6       0.1906      1.00000
      7       1.3247      1.00000
      8       2.8089      1.00367
      9       3.1738      0.80848
     10       4.0876     -0.00000
     11       4.8517     -0.00000
     12       5.6140     -0.00000
     13       5.9088     -0.00000
     14       6.8017     -0.00000
     15       7.9188     -0.00000
     16       8.4191     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9268      1.00000
      2      -2.9227      1.00000
      3      -1.5733      1.00000
      4      -1.1950      1.00000
      5      -0.3067      1.00000
      6       0.1906      1.00000
      7       1.3247      1.00000
      8       2.8089      1.00367
      9       3.1738      0.80847
     10       4.0876     -0.00000
     11       4.8517     -0.00000
     12       5.6140     -0.00000
     13       5.9088     -0.00000
     14       6.8017     -0.00000
     15       7.9187     -0.00000
     16       8.3420     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9268      1.00000
      2      -2.9227      1.00000
      3      -1.5733      1.00000
      4      -1.1950      1.00000
      5      -0.3067      1.00000
      6       0.1906      1.00000
      7       1.3247      1.00000
      8       2.8089      1.00367
      9       3.1738      0.80849
     10       4.0876     -0.00000
     11       4.8517     -0.00000
     12       5.6140     -0.00000
     13       5.9088     -0.00000
     14       6.8017     -0.00000
     15       7.9209     -0.00000
     16       8.3143     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1745      1.00000
      2      -3.1707      1.00000
      3      -1.8092      1.00000
      4      -0.0676      1.00000
      5       1.2141      1.00000
      6       1.2280      1.00000
      7       1.7934      1.00000
      8       2.2055      1.00000
      9       2.9445      1.02572
     10       3.4628     -0.02941
     11       4.2186     -0.00000
     12       5.3036     -0.00000
     13       5.3476     -0.00000
     14       6.0085     -0.00000
     15       7.8794     -0.00000
     16       7.9187     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1745      1.00000
      2      -3.1707      1.00000
      3      -1.8092      1.00000
      4      -0.0676      1.00000
      5       1.2141      1.00000
      6       1.2280      1.00000
      7       1.7934      1.00000
      8       2.2055      1.00000
      9       2.9445      1.02572
     10       3.4628     -0.02941
     11       4.2186     -0.00000
     12       5.3036     -0.00000
     13       5.3476     -0.00000
     14       6.0085     -0.00000
     15       7.8718     -0.00000
     16       7.9142     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1745      1.00000
      2      -3.1707      1.00000
      3      -1.8092      1.00000
      4      -0.0676      1.00000
      5       1.2141      1.00000
      6       1.2280      1.00000
      7       1.7934      1.00000
      8       2.2055      1.00000
      9       2.9445      1.02572
     10       3.4628     -0.02941
     11       4.2186     -0.00000
     12       5.3036     -0.00000
     13       5.3476     -0.00000
     14       6.0085     -0.00000
     15       7.8777     -0.00000
     16       7.9150     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6948      1.00000
      2      -1.6685      1.00000
      3      -0.7272      1.00000
      4      -0.6767      1.00000
      5       0.3951      1.00000
      6       0.7562      1.00000
      7       1.0200      1.00000
      8       1.8028      1.00000
      9       2.3255      1.00000
     10       2.5900      1.00001
     11       3.9151     -0.00001
     12       5.1969     -0.00000
     13       5.4452     -0.00000
     14       5.5996     -0.00000
     15       7.3043     -0.00000
     16       7.6610     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6948      1.00000
      2      -1.6685      1.00000
      3      -0.7272      1.00000
      4      -0.6767      1.00000
      5       0.3951      1.00000
      6       0.7562      1.00000
      7       1.0200      1.00000
      8       1.8028      1.00000
      9       2.3255      1.00000
     10       2.5900      1.00001
     11       3.9151     -0.00001
     12       5.1969     -0.00000
     13       5.4452     -0.00000
     14       5.5996     -0.00000
     15       7.3042     -0.00000
     16       7.6345     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6948      1.00000
      2      -1.6685      1.00000
      3      -0.7272      1.00000
      4      -0.6767      1.00000
      5       0.3951      1.00000
      6       0.7562      1.00000
      7       1.0200      1.00000
      8       1.8028      1.00000
      9       2.3255      1.00000
     10       2.5900      1.00001
     11       3.9151     -0.00001
     12       5.1969     -0.00000
     13       5.4452     -0.00000
     14       5.5996     -0.00000
     15       7.3042     -0.00000
     16       7.6374     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.063  13.764   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.764  23.489   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.757  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.757
 pseudopotential strength for first ion, spin component:           2
  8.063  13.764  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.764  23.489  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.757  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.757
 total augmentation occupancy for first ion, spin component:           1
116.400 -62.166  -0.000  -0.159   0.000   0.000  -0.009  -0.000
-62.166  33.202   0.000   0.076  -0.000  -0.000   0.006   0.000
 -0.000   0.000   2.107   0.000  -0.000  -0.327  -0.000   0.000
 -0.159   0.076   0.000   1.614   0.000  -0.000  -0.248  -0.000
  0.000  -0.000  -0.000   0.000   2.107   0.000  -0.000  -0.327
  0.000  -0.000  -0.327  -0.000   0.000   0.051   0.000  -0.000
 -0.009   0.006  -0.000  -0.248  -0.000   0.000   0.038   0.000
 -0.000   0.000   0.000  -0.000  -0.327  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0009: real time      0.0010
    FORHF :  cpu time    199.6464: real time    200.3297
    FORNL :  cpu time      0.0797: real time      0.0800
    FORCOR:  cpu time      1.1849: real time      1.1877
    OFIELD:  cpu time      0.0002: real time      0.0002

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

  length of vectors
     2.857459769  2.857459769 19.332424526     0.404100366  0.404100366  0.051726569


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.385E-05 -.114E-05 0.183E+03   0.504E-13 0.261E-13 -.182E+03   0.450E-05 0.747E-06 -.102E+01
   0.367E-05 0.105E-05 0.932E+02   0.352E-14 0.352E-14 -.932E+02   -.842E-05 -.363E-05 -.826E-02
   -.197E-05 0.446E-07 -.219E+00   -.148E-12 -.856E-13 0.201E+00   0.211E-05 0.131E-05 0.194E-01
   -.870E-06 -.404E-06 -.934E+02   0.141E-12 0.814E-13 0.933E+02   -.141E-05 -.237E-06 0.354E-01
   -.718E-05 -.182E-05 -.182E+03   -.420E-13 -.220E-13 0.181E+03   0.977E-05 0.241E-05 0.975E+00
 -----------------------------------------------------------------------------------------------
   -.120E-04 -.311E-05 -.217E-01   0.439E-14 0.346E-14 -.284E-13   0.655E-05 0.598E-06 -.239E-04
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000001     -0.000000      0.006042
      0.00000      0.00000      2.37037        -0.000003     -0.000002      0.001614
      1.42873      0.82488      4.66659         0.000000      0.000001      0.005717
      2.85746      1.64976      6.96666        -0.000001     -0.000000     -0.003396
      0.00000      0.00000      9.34702         0.000003      0.000001     -0.009976
 -----------------------------------------------------------------------------------
    total drift:                               -0.000005     -0.000003     -0.021778


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89037581 eV

  energy  without entropy=      -13.89199453  energy(sigma->0) =      -13.89091539
 
 d Force = 0.2436330E-04[ 0.156E-04, 0.331E-04]  d Energy = 0.4920959E-04-0.248E-04
 d Force =-0.3530105E+00[-0.353E+00,-0.353E+00]  d Ewald  =-0.3530105E+00 0.177E-08


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


    POTLOK:  cpu time      1.1881: real time      1.1909


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




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


    WAVPRE:  cpu time      0.7584: real time      0.9179
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0510: real time      0.0512
    POTLOK:  cpu time      1.1885: real time      1.1913
    EDDIAG:  cpu time    253.8127: real time    254.7674
    CHARGE:  cpu time      0.1109: real time      0.1113
 writing wavefunctions
     LOOP+:  cpu time   3265.9641: real time   3278.4090


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


    POTLOK:  cpu time      0.4205: real time      0.4218
    SETDIJ:  cpu time      0.7663: real time      0.7676
    TRIAL :  cpu time    254.3958: real time    255.3508
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1119: real time      0.1123
    --------------------------------------------
      LOOP:  cpu time    255.7016: real time    256.7199

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1901547E-02  (-0.7366306E-02)
 number of electron      15.0000000 magnetization      -0.0000009
 augmentation part       -0.0010975 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.12814410
  -Hartree energ DENC   =      -709.60259027
  -exchange      EXHF   =        33.33275851
  -V(xc)+E(xc)   XCENC  =       -83.53423997
  PAW double counting   =    101752.48551416  -101651.53274787
  entropy T*S    EENTRO =         0.00173178
  eigenvalues    EBANDS =       -34.74840785
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88847202 eV

  energy without entropy =      -13.89020380  energy(sigma->0) =      -13.88904928
  exchange ACFDT corr.  =        -0.00221296  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4218: real time      0.4232
    SETDIJ:  cpu time      0.7678: real time      0.7691
    TRIAL :  cpu time    254.1580: real time    255.1141
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1106: real time      0.1110
    --------------------------------------------
      LOOP:  cpu time    255.4609: real time    256.4200

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.8196696E-03  (-0.6906728E-02)
 number of electron      15.0000000 magnetization      -0.0000010
 augmentation part       -0.0010967 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.12814410
  -Hartree energ DENC   =      -709.73361670
  -exchange      EXHF   =        33.33350440
  -V(xc)+E(xc)   XCENC  =       -83.53399135
  PAW double counting   =    101752.12570957  -101651.17298137
  entropy T*S    EENTRO =         0.00173322
  eigenvalues    EBANDS =       -34.61753703
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.88765235 eV

  energy without entropy =      -13.88938558  energy(sigma->0) =      -13.88823010
  exchange ACFDT corr.  =        -0.00228452  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4209: real time      0.4223
    SETDIJ:  cpu time      0.7649: real time      0.7662
    TRIAL :  cpu time    254.7819: real time    255.7230
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1108: real time      0.1112
    --------------------------------------------
      LOOP:  cpu time    256.0810: real time    257.0253

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2366761E-02  (-0.1687722E-03)
 number of electron      15.0000000 magnetization      -0.0000011
 augmentation part       -0.0010943 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.12814410
  -Hartree energ DENC   =      -709.78326154
  -exchange      EXHF   =        33.33399573
  -V(xc)+E(xc)   XCENC  =       -83.53382912
  PAW double counting   =    101753.39559663  -101652.44283311
  entropy T*S    EENTRO =         0.00172902
  eigenvalues    EBANDS =       -34.57094928
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89001912 eV

  energy without entropy =      -13.89174814  energy(sigma->0) =      -13.89059546
  exchange ACFDT corr.  =        -0.00220733  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4220: real time      0.4234
    SETDIJ:  cpu time      0.7641: real time      0.7654
    TRIAL :  cpu time    254.1981: real time    255.1506
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1112: real time      0.1116
    --------------------------------------------
      LOOP:  cpu time    255.4979: real time    256.4535

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1424234E-03  (-0.9373189E-03)
 number of electron      15.0000000 magnetization      -0.0000013
 augmentation part       -0.0010918 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.12814410
  -Hartree energ DENC   =      -709.76311868
  -exchange      EXHF   =        33.33418749
  -V(xc)+E(xc)   XCENC  =       -83.53376887
  PAW double counting   =    101753.59989273  -101652.64710428
  entropy T*S    EENTRO =         0.00172637
  eigenvalues    EBANDS =       -34.59150729
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89016154 eV

  energy without entropy =      -13.89188791  energy(sigma->0) =      -13.89073699
  exchange ACFDT corr.  =        -0.00220702  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4215: real time      0.4229
    SETDIJ:  cpu time      0.7647: real time      0.7660
    TRIAL :  cpu time    253.7962: real time    254.7207
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1109: real time      0.1113
    --------------------------------------------
      LOOP:  cpu time    255.0958: real time    256.0233

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1412672E-03  (-0.9937293E-03)
 number of electron      15.0000000 magnetization      -0.0000013
 augmentation part       -0.0010904 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.12814410
  -Hartree energ DENC   =      -709.74015860
  -exchange      EXHF   =        33.33423390
  -V(xc)+E(xc)   XCENC  =       -83.53375897
  PAW double counting   =    101753.06997021  -101652.11720097
  entropy T*S    EENTRO =         0.00172582
  eigenvalues    EBANDS =       -34.61436055
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89002027 eV

  energy without entropy =      -13.89174609  energy(sigma->0) =      -13.89059554
  exchange ACFDT corr.  =        -0.00220749  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4223: real time      0.4237
    SETDIJ:  cpu time      0.7667: real time      0.7679
    TRIAL :  cpu time    254.5869: real time    255.5236
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1105: real time      0.1109
    --------------------------------------------
      LOOP:  cpu time    255.8890: real time    256.8287

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3282591E-03  (-0.4285912E-04)
 number of electron      15.0000000 magnetization      -0.0000014
 augmentation part       -0.0010893 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.12814410
  -Hartree energ DENC   =      -709.74156385
  -exchange      EXHF   =        33.33423671
  -V(xc)+E(xc)   XCENC  =       -83.53376093
  PAW double counting   =    101752.61914189  -101651.66634008
  entropy T*S    EENTRO =         0.00172799
  eigenvalues    EBANDS =       -34.61331643
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89034853 eV

  energy without entropy =      -13.89207652  energy(sigma->0) =      -13.89092453
  exchange ACFDT corr.  =        -0.00220750  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4218: real time      0.4232
    SETDIJ:  cpu time      0.7650: real time      0.7664
    TRIAL :  cpu time    253.8287: real time    254.7692
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1118: real time      0.1122
    --------------------------------------------
      LOOP:  cpu time    255.1299: real time    256.0735

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3597535E-04  (-0.1214780E-03)
 number of electron      15.0000000 magnetization      -0.0000014
 augmentation part       -0.0010884 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.12814410
  -Hartree energ DENC   =      -709.75422918
  -exchange      EXHF   =        33.33423408
  -V(xc)+E(xc)   XCENC  =       -83.53376379
  PAW double counting   =    101751.57570217  -101650.62284618
  entropy T*S    EENTRO =         0.00172861
  eigenvalues    EBANDS =       -34.60073794
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89038451 eV

  energy without entropy =      -13.89211312  energy(sigma->0) =      -13.89096071
  exchange ACFDT corr.  =        -0.00220754  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4210: real time      0.4224
    SETDIJ:  cpu time      0.7675: real time      0.7688
    TRIAL :  cpu time    254.3816: real time    255.3133
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1122: real time      0.1127
    --------------------------------------------
      LOOP:  cpu time    255.6850: real time    256.6198

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2018368E-04  (-0.1453332E-03)
 number of electron      15.0000000 magnetization      -0.0000014
 augmentation part       -0.0010877 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.12814410
  -Hartree energ DENC   =      -709.75329564
  -exchange      EXHF   =        33.33419733
  -V(xc)+E(xc)   XCENC  =       -83.53377743
  PAW double counting   =    101750.38543043  -101649.43257082
  entropy T*S    EENTRO =         0.00172687
  eigenvalues    EBANDS =       -34.60160516
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89036432 eV

  energy without entropy =      -13.89209119  energy(sigma->0) =      -13.89093995
  exchange ACFDT corr.  =        -0.00220782  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4215: real time      0.4229
    SETDIJ:  cpu time      0.7703: real time      0.7716
    TRIAL :  cpu time    254.4964: real time    255.4313
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1120: real time      0.1124
    --------------------------------------------
      LOOP:  cpu time    255.8028: real time    256.7407

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4700728E-04  (-0.1001722E-04)
 number of electron      15.0000000 magnetization      -0.0000014
 augmentation part       -0.0010871 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.12814410
  -Hartree energ DENC   =      -709.74179404
  -exchange      EXHF   =        33.33414789
  -V(xc)+E(xc)   XCENC  =       -83.53379625
  PAW double counting   =    101749.58527804  -101648.63241091
  entropy T*S    EENTRO =         0.00172639
  eigenvalues    EBANDS =       -34.61309128
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89041133 eV

  energy without entropy =      -13.89213772  energy(sigma->0) =      -13.89098679
  exchange ACFDT corr.  =        -0.00220812  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  10)  ---------------------------------------


    POTLOK:  cpu time      0.4219: real time      0.4232
    SETDIJ:  cpu time      0.7699: real time      0.7712
    TRIAL :  cpu time    252.9750: real time    253.9070
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1113: real time      0.1117
    --------------------------------------------
      LOOP:  cpu time    254.2807: real time    255.2157

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8171322E-05  (-0.1618218E-04)
 number of electron      15.0000000 magnetization      -0.0000014
 augmentation part       -0.0010864 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.12814410
  -Hartree energ DENC   =      -709.73780212
  -exchange      EXHF   =        33.33414128
  -V(xc)+E(xc)   XCENC  =       -83.53380016
  PAW double counting   =    101749.13445911  -101648.18160918
  entropy T*S    EENTRO =         0.00172711
  eigenvalues    EBANDS =       -34.61706316
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89041950 eV

  energy without entropy =      -13.89214661  energy(sigma->0) =      -13.89099520
  exchange ACFDT corr.  =        -0.00220824  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(  11)  ---------------------------------------


    POTLOK:  cpu time      0.4217: real time      0.4231
    SETDIJ:  cpu time      0.7696: real time      0.7709
    TRIAL :  cpu time    253.3026: real time    254.2348
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1115: real time      0.1119
    --------------------------------------------
      LOOP:  cpu time    254.6080: real time    255.5433

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2271445E-05  (-0.2137180E-04)
 number of electron      15.0000000 magnetization      -0.0000014
 augmentation part       -0.0010857 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.12814410
  -Hartree energ DENC   =      -709.74233276
  -exchange      EXHF   =        33.33416879
  -V(xc)+E(xc)   XCENC  =       -83.53379204
  PAW double counting   =    101748.92539889  -101647.97255270
  entropy T*S    EENTRO =         0.00172748
  eigenvalues    EBANDS =       -34.61256286
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89041723 eV

  energy without entropy =      -13.89214471  energy(sigma->0) =      -13.89099306
  exchange ACFDT corr.  =        -0.00220820  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4222: real time      0.4236
    SETDIJ:  cpu time      0.7699: real time      0.7712
    TRIAL :  cpu time    253.6402: real time    254.5800
    CORREC:  cpu time      0.0023: real time      0.0023
    EDDIAG:  cpu time    252.0576: real time    252.9861
    CHARGE:  cpu time      0.1119: real time      0.1123
    --------------------------------------------
      LOOP:  cpu time    507.0046: real time    508.8759

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7159417E-05  (-0.2220437E-05)
 number of electron      15.0000000 magnetization      -0.0000013
 augmentation part       -0.0010848 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.12814410
  -Hartree energ DENC   =      -709.74646589
  -exchange      EXHF   =        33.33420357
  -V(xc)+E(xc)   XCENC  =       -83.53378484
  PAW double counting   =    101749.11046118  -101648.15761092
  entropy T*S    EENTRO =         0.00172749
  eigenvalues    EBANDS =       -34.60847335
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89042439 eV

  energy without entropy =      -13.89215188  energy(sigma->0) =      -13.89100022
  exchange ACFDT corr.  =        -0.00220816  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0109


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8213       2 -69.7027       3 -69.7475       4 -69.6937       5 -69.8071
 
 
 
 E-fermi :   3.2513     XC(G=0):  -5.1124     alpha+bet : -8.9779

 Fermi energy:         3.2513008123

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8923      1.00000
      2      -9.9005      1.00000
      3      -8.5493      1.00000
      4      -6.7234      1.00000
      5      -4.2423      1.00000
      6      -1.5052      1.00000
      7       1.7781      1.00000
      8       4.6599     -0.00000
      9       5.3552     -0.00000
     10       7.9078     -0.00000
     11       8.0028     -0.00000
     12      11.8849      0.00000
     13      12.2055      0.00000
     14      16.0473      0.00000
     15      16.0711      0.00000
     16      16.1046      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6446      1.00000
      2      -9.6522      1.00000
      3      -8.2996      1.00000
      4      -6.4721      1.00000
      5      -3.9856      1.00000
      6      -1.2545      1.00000
      7       2.0322      1.00000
      8       4.8781     -0.00000
      9       5.5629     -0.00000
     10       8.1073     -0.00000
     11       8.1985     -0.00000
     12      12.0231      0.00000
     13      12.3009      0.00000
     14      12.8254      0.00000
     15      13.6345      0.00000
     16      14.1684      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6446      1.00000
      2      -9.6522      1.00000
      3      -8.2996      1.00000
      4      -6.4721      1.00000
      5      -3.9856      1.00000
      6      -1.2545      1.00000
      7       2.0322      1.00000
      8       4.8781     -0.00000
      9       5.5629     -0.00000
     10       8.1073     -0.00000
     11       8.1985     -0.00000
     12      12.0231      0.00000
     13      12.3009      0.00000
     14      12.8254      0.00000
     15      13.6345      0.00000
     16      14.1755      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6446      1.00000
      2      -9.6522      1.00000
      3      -8.2996      1.00000
      4      -6.4721      1.00000
      5      -3.9856      1.00000
      6      -1.2545      1.00000
      7       2.0322      1.00000
      8       4.8781     -0.00000
      9       5.5629     -0.00000
     10       8.1073     -0.00000
     11       8.1985     -0.00000
     12      12.0231      0.00000
     13      12.3009      0.00000
     14      12.8254      0.00000
     15      13.6345      0.00000
     16      14.3471      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9016      1.00000
      2      -8.9069      1.00000
      3      -7.5505      1.00000
      4      -5.7187      1.00000
      5      -3.2186      1.00000
      6      -0.5059      1.00000
      7       2.7671      1.00163
      8       5.5040     -0.00000
      9       6.1766     -0.00000
     10       8.3824     -0.00000
     11       8.7436      0.00000
     12       9.2800      0.00000
     13       9.7586      0.00000
     14      10.8321      0.00000
     15      12.2687      0.00000
     16      12.6245      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9016      1.00000
      2      -8.9069      1.00000
      3      -7.5505      1.00000
      4      -5.7187      1.00000
      5      -3.2186      1.00000
      6      -0.5059      1.00000
      7       2.7671      1.00163
      8       5.5040     -0.00000
      9       6.1766     -0.00000
     10       8.3824     -0.00000
     11       8.7436      0.00000
     12       9.2800      0.00000
     13       9.7586      0.00000
     14      10.8321      0.00000
     15      12.3433      0.00000
     16      12.6252      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9016      1.00000
      2      -8.9069      1.00000
      3      -7.5505      1.00000
      4      -5.7187      1.00000
      5      -3.2186      1.00000
      6      -0.5059      1.00000
      7       2.7671      1.00163
      8       5.5040     -0.00000
      9       6.1766     -0.00000
     10       8.3824     -0.00000
     11       8.7436      0.00000
     12       9.2800      0.00000
     13       9.7586      0.00000
     14      10.8321      0.00000
     15      12.2684      0.00000
     16      12.6243      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6623      1.00000
      2      -7.6633      1.00000
      3      -6.3007      1.00000
      4      -4.4644      1.00000
      5      -1.9529      1.00000
      6       0.7162      1.00000
      7       3.7650     -0.00085
      8       5.0205     -0.00000
      9       6.0076     -0.00000
     10       6.7049     -0.00000
     11       7.1860     -0.00000
     12       7.3432     -0.00000
     13       8.7912      0.00000
     14       9.7196      0.00000
     15       9.9644      0.00000
     16      10.9513      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6623      1.00000
      2      -7.6633      1.00000
      3      -6.3007      1.00000
      4      -4.4644      1.00000
      5      -1.9529      1.00000
      6       0.7162      1.00000
      7       3.7650     -0.00085
      8       5.0205     -0.00000
      9       6.0076     -0.00000
     10       6.7049     -0.00000
     11       7.1860     -0.00000
     12       7.3432     -0.00000
     13       8.7912      0.00000
     14       9.7196      0.00000
     15       9.9644      0.00000
     16      10.8766      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6623      1.00000
      2      -7.6633      1.00000
      3      -6.3007      1.00000
      4      -4.4644      1.00000
      5      -1.9529      1.00000
      6       0.7162      1.00000
      7       3.7650     -0.00085
      8       5.0205     -0.00000
      9       6.0076     -0.00000
     10       6.7049     -0.00000
     11       7.1860     -0.00000
     12       7.3432     -0.00000
     13       8.7912      0.00000
     14       9.7196      0.00000
     15       9.9644      0.00000
     16      10.8766      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9239      1.00000
      2      -5.9182      1.00000
      3      -4.5491      1.00000
      4      -2.7188      1.00000
      5      -0.2715      1.00000
      6       1.1911      1.00000
      7       2.1205      1.00000
      8       2.8832      1.01289
      9       3.7982     -0.00038
     10       5.4576     -0.00000
     11       5.7268     -0.00000
     12       7.7293     -0.00000
     13       8.1930     -0.00000
     14       8.6811     -0.00000
     15       9.9669      0.00000
     16      10.9102      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9239      1.00000
      2      -5.9182      1.00000
      3      -4.5491      1.00000
      4      -2.7188      1.00000
      5      -0.2715      1.00000
      6       1.1911      1.00000
      7       2.1205      1.00000
      8       2.8832      1.01289
      9       3.7982     -0.00038
     10       5.4576     -0.00000
     11       5.7268     -0.00000
     12       7.7293     -0.00000
     13       8.1930     -0.00000
     14       8.6811     -0.00000
     15       9.9668      0.00000
     16      10.9247      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9239      1.00000
      2      -5.9182      1.00000
      3      -4.5491      1.00000
      4      -2.7188      1.00000
      5      -0.2715      1.00000
      6       1.1911      1.00000
      7       2.1205      1.00000
      8       2.8832      1.01289
      9       3.7982     -0.00038
     10       5.4576     -0.00000
     11       5.7268     -0.00000
     12       7.7293     -0.00000
     13       8.1930     -0.00000
     14       8.6811     -0.00000
     15       9.9668      0.00000
     16      10.8811      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6828      1.00000
      2      -3.6720      1.00000
      3      -2.3166      1.00000
      4      -1.9512      1.00000
      5      -1.0402      1.00000
      6      -0.5286      1.00000
      7       0.5972      1.00000
      8       2.1824      1.00000
      9       2.5834      1.00001
     10       4.6681     -0.00000
     11       4.8759     -0.00000
     12       7.1619     -0.00000
     13       7.6565     -0.00000
     14       9.7873      0.00000
     15       9.9877      0.00000
     16      10.4967      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6828      1.00000
      2      -3.6720      1.00000
      3      -2.3166      1.00000
      4      -1.9512      1.00000
      5      -1.0402      1.00000
      6      -0.5286      1.00000
      7       0.5972      1.00000
      8       2.1824      1.00000
      9       2.5834      1.00001
     10       4.6681     -0.00000
     11       4.8759     -0.00000
     12       7.1619     -0.00000
     13       7.6565     -0.00000
     14       9.7872      0.00000
     15       9.9877      0.00000
     16      10.5059      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6828      1.00000
      2      -3.6720      1.00000
      3      -2.3166      1.00000
      4      -1.9512      1.00000
      5      -1.0402      1.00000
      6      -0.5286      1.00000
      7       0.5972      1.00000
      8       2.1824      1.00000
      9       2.5834      1.00001
     10       4.6681     -0.00000
     11       4.8759     -0.00000
     12       7.1619     -0.00000
     13       7.6565     -0.00000
     14       9.7873      0.00000
     15       9.9869      0.00000
     16      10.5051      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1493      1.00000
      2      -9.1554      1.00000
      3      -7.8003      1.00000
      4      -5.9698      1.00000
      5      -3.4738      1.00000
      6      -0.7546      1.00000
      7       2.5276      1.00000
      8       5.3039     -0.00000
      9       5.9749     -0.00000
     10       8.4864     -0.00000
     11       8.5523     -0.00000
     12      10.9687      0.00000
     13      11.0148      0.00000
     14      11.5619      0.00000
     15      11.7353      0.00000
     16      12.6014      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1493      1.00000
      2      -9.1554      1.00000
      3      -7.8003      1.00000
      4      -5.9698      1.00000
      5      -3.4738      1.00000
      6      -0.7546      1.00000
      7       2.5276      1.00000
      8       5.3039     -0.00000
      9       5.9749     -0.00000
     10       8.4864     -0.00000
     11       8.5523     -0.00000
     12      10.9687      0.00000
     13      11.0148      0.00000
     14      11.5620      0.00000
     15      11.7356      0.00000
     16      12.5756      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1493      1.00000
      2      -9.1554      1.00000
      3      -7.8003      1.00000
      4      -5.9698      1.00000
      5      -3.4738      1.00000
      6      -0.7546      1.00000
      7       2.5276      1.00000
      8       5.3039     -0.00000
      9       5.9749     -0.00000
     10       8.4864     -0.00000
     11       8.5523     -0.00000
     12      10.9687      0.00000
     13      11.0148      0.00000
     14      11.5620      0.00000
     15      11.7363      0.00000
     16      12.5884      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1581      1.00000
      2      -8.1610      1.00000
      3      -6.8008      1.00000
      4      -4.9659      1.00000
      5      -2.4568      1.00000
      6       0.2347      1.00000
      7       3.4521     -0.02543
      8       5.9967     -0.00000
      9       6.7200     -0.00000
     10       7.2813     -0.00000
     11       7.9565     -0.00000
     12       8.9590      0.00000
     13       9.1843      0.00000
     14       9.5900      0.00000
     15       9.8113      0.00000
     16      10.2807      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1581      1.00000
      2      -8.1610      1.00000
      3      -6.8008      1.00000
      4      -4.9659      1.00000
      5      -2.4568      1.00000
      6       0.2347      1.00000
      7       3.4521     -0.02543
      8       5.9967     -0.00000
      9       6.7200     -0.00000
     10       7.2813     -0.00000
     11       7.9565     -0.00000
     12       8.9590      0.00000
     13       9.1843      0.00000
     14       9.5900      0.00000
     15       9.8113      0.00000
     16      10.2810      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1581      1.00000
      2      -8.1610      1.00000
      3      -6.8008      1.00000
      4      -4.9659      1.00000
      5      -2.4568      1.00000
      6       0.2347      1.00000
      7       3.4521     -0.02543
      8       5.9967     -0.00000
      9       6.7200     -0.00000
     10       7.2813     -0.00000
     11       7.9565     -0.00000
     12       8.9590      0.00000
     13       9.1843      0.00000
     14       9.5900      0.00000
     15       9.8113      0.00000
     16      10.2811      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1581      1.00000
      2      -8.1610      1.00000
      3      -6.8008      1.00000
      4      -4.9659      1.00000
      5      -2.4568      1.00000
      6       0.2347      1.00000
      7       3.4521     -0.02543
      8       5.9967     -0.00000
      9       6.7200     -0.00000
     10       7.2813     -0.00000
     11       7.9565     -0.00000
     12       8.9590      0.00000
     13       9.1843      0.00000
     14       9.5900      0.00000
     15       9.8113      0.00000
     16      10.2807      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1581      1.00000
      2      -8.1610      1.00000
      3      -6.8008      1.00000
      4      -4.9659      1.00000
      5      -2.4568      1.00000
      6       0.2347      1.00000
      7       3.4521     -0.02543
      8       5.9967     -0.00000
      9       6.7200     -0.00000
     10       7.2813     -0.00000
     11       7.9565     -0.00000
     12       8.9590      0.00000
     13       9.1842      0.00000
     14       9.5900      0.00000
     15       9.8113      0.00000
     16      10.2815      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1581      1.00000
      2      -8.1610      1.00000
      3      -6.8008      1.00000
      4      -4.9659      1.00000
      5      -2.4568      1.00000
      6       0.2347      1.00000
      7       3.4521     -0.02543
      8       5.9967     -0.00000
      9       6.7200     -0.00000
     10       7.2813     -0.00000
     11       7.9565     -0.00000
     12       8.9590      0.00000
     13       9.1843      0.00000
     14       9.5900      0.00000
     15       9.8113      0.00000
     16      10.2808      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6692      1.00000
      2      -6.6667      1.00000
      3      -5.2998      1.00000
      4      -3.4643      1.00000
      5      -0.9617      1.00000
      6       1.6232      1.00000
      7       3.1772      0.79156
      8       4.2581     -0.00000
      9       5.1561     -0.00000
     10       5.6291     -0.00000
     11       7.1480     -0.00000
     12       7.4975     -0.00000
     13       8.0372     -0.00000
     14       8.4905     -0.00000
     15       9.0570      0.00000
     16       9.6593      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6692      1.00000
      2      -6.6667      1.00000
      3      -5.2998      1.00000
      4      -3.4643      1.00000
      5      -0.9617      1.00000
      6       1.6232      1.00000
      7       3.1772      0.79156
      8       4.2581     -0.00000
      9       5.1561     -0.00000
     10       5.6291     -0.00000
     11       7.1480     -0.00000
     12       7.4975     -0.00000
     13       8.0372     -0.00000
     14       8.4905     -0.00000
     15       9.0570      0.00000
     16       9.6593      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6692      1.00000
      2      -6.6667      1.00000
      3      -5.2998      1.00000
      4      -3.4643      1.00000
      5      -0.9617      1.00000
      6       1.6232      1.00000
      7       3.1772      0.79156
      8       4.2581     -0.00000
      9       5.1561     -0.00000
     10       5.6291     -0.00000
     11       7.1480     -0.00000
     12       7.4975     -0.00000
     13       8.0372     -0.00000
     14       8.4905     -0.00000
     15       9.0570      0.00000
     16       9.6593      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6692      1.00000
      2      -6.6667      1.00000
      3      -5.2998      1.00000
      4      -3.4643      1.00000
      5      -0.9617      1.00000
      6       1.6232      1.00000
      7       3.1772      0.79156
      8       4.2581     -0.00000
      9       5.1561     -0.00000
     10       5.6291     -0.00000
     11       7.1480     -0.00000
     12       7.4975     -0.00000
     13       8.0372     -0.00000
     14       8.4905     -0.00000
     15       9.0570      0.00000
     16       9.6593      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6692      1.00000
      2      -6.6667      1.00000
      3      -5.2998      1.00000
      4      -3.4643      1.00000
      5      -0.9617      1.00000
      6       1.6232      1.00000
      7       3.1772      0.79156
      8       4.2581     -0.00000
      9       5.1561     -0.00000
     10       5.6291     -0.00000
     11       7.1480     -0.00000
     12       7.4975     -0.00000
     13       8.0372     -0.00000
     14       8.4905     -0.00000
     15       9.0570      0.00000
     16       9.6594      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6692      1.00000
      2      -6.6667      1.00000
      3      -5.2998      1.00000
      4      -3.4643      1.00000
      5      -0.9617      1.00000
      6       1.6232      1.00000
      7       3.1772      0.79156
      8       4.2581     -0.00000
      9       5.1561     -0.00000
     10       5.6291     -0.00000
     11       7.1480     -0.00000
     12       7.4975     -0.00000
     13       8.0372     -0.00000
     14       8.4905     -0.00000
     15       9.0570      0.00000
     16       9.6594      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6787      1.00000
      2      -4.6697      1.00000
      3      -3.3008      1.00000
      4      -1.5018      1.00000
      5      -0.2599      1.00000
      6       0.5023      1.00000
      7       1.3516      1.00000
      8       2.4375      1.00000
      9       3.7921     -0.00045
     10       4.0826     -0.00000
     11       6.2556     -0.00000
     12       6.7278     -0.00000
     13       7.7158     -0.00000
     14       8.4668     -0.00000
     15       8.9640      0.00000
     16       9.5958      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6787      1.00000
      2      -4.6697      1.00000
      3      -3.3008      1.00000
      4      -1.5018      1.00000
      5      -0.2599      1.00000
      6       0.5023      1.00000
      7       1.3516      1.00000
      8       2.4375      1.00000
      9       3.7921     -0.00045
     10       4.0826     -0.00000
     11       6.2556     -0.00000
     12       6.7278     -0.00000
     13       7.7158     -0.00000
     14       8.4664     -0.00000
     15       8.9786      0.00000
     16       9.6933      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6787      1.00000
      2      -4.6697      1.00000
      3      -3.3008      1.00000
      4      -1.5018      1.00000
      5      -0.2599      1.00000
      6       0.5023      1.00000
      7       1.3516      1.00000
      8       2.4375      1.00000
      9       3.7921     -0.00045
     10       4.0826     -0.00000
     11       6.2556     -0.00000
     12       6.7278     -0.00000
     13       7.7158     -0.00000
     14       8.4664     -0.00000
     15       8.9635      0.00000
     16       9.3864      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6787      1.00000
      2      -4.6697      1.00000
      3      -3.3008      1.00000
      4      -1.5018      1.00000
      5      -0.2599      1.00000
      6       0.5023      1.00000
      7       1.3516      1.00000
      8       2.4375      1.00000
      9       3.7921     -0.00045
     10       4.0826     -0.00000
     11       6.2556     -0.00000
     12       6.7278     -0.00000
     13       7.7158     -0.00000
     14       8.4664     -0.00000
     15       8.9635      0.00000
     16       9.4231      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6787      1.00000
      2      -4.6697      1.00000
      3      -3.3008      1.00000
      4      -1.5018      1.00000
      5      -0.2599      1.00000
      6       0.5023      1.00000
      7       1.3516      1.00000
      8       2.4375      1.00000
      9       3.7921     -0.00045
     10       4.0826     -0.00000
     11       6.2556     -0.00000
     12       6.7278     -0.00000
     13       7.7158     -0.00000
     14       8.4664     -0.00000
     15       8.9635      0.00000
     16       9.3883      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6787      1.00000
      2      -4.6697      1.00000
      3      -3.3008      1.00000
      4      -1.5018      1.00000
      5      -0.2599      1.00000
      6       0.5023      1.00000
      7       1.3516      1.00000
      8       2.4375      1.00000
      9       3.7921     -0.00045
     10       4.0826     -0.00000
     11       6.2556     -0.00000
     12       6.7278     -0.00000
     13       7.7158     -0.00000
     14       8.4664     -0.00000
     15       8.9635      0.00000
     16       9.3850      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1987      1.00000
      2      -3.1759      1.00000
      3      -2.1893      1.00000
      4      -2.1806      1.00000
      5      -1.0572      1.00000
      6      -0.6686      1.00000
      7       0.8121      1.00000
      8       1.5722      1.00000
      9       3.5937     -0.01806
     10       3.7487     -0.00124
     11       5.8265     -0.00000
     12       6.2208     -0.00000
     13       7.3739     -0.00000
     14       8.2037     -0.00000
     15       9.0442      0.00000
     16       9.3125      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1987      1.00000
      2      -3.1759      1.00000
      3      -2.1893      1.00000
      4      -2.1806      1.00000
      5      -1.0572      1.00000
      6      -0.6686      1.00000
      7       0.8121      1.00000
      8       1.5722      1.00000
      9       3.5937     -0.01806
     10       3.7487     -0.00124
     11       5.8265     -0.00000
     12       6.2208     -0.00000
     13       7.3739     -0.00000
     14       8.2037     -0.00000
     15       9.0442      0.00000
     16       9.3088      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1987      1.00000
      2      -3.1759      1.00000
      3      -2.1893      1.00000
      4      -2.1806      1.00000
      5      -1.0572      1.00000
      6      -0.6686      1.00000
      7       0.8121      1.00000
      8       1.5722      1.00000
      9       3.5937     -0.01806
     10       3.7487     -0.00124
     11       5.8265     -0.00000
     12       6.2208     -0.00000
     13       7.3739     -0.00000
     14       8.2037     -0.00000
     15       9.0442      0.00000
     16       9.3100      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9174      1.00000
      2      -6.9161      1.00000
      3      -5.5502      1.00000
      4      -3.7142      1.00000
      5      -1.2049      1.00000
      6       1.4335      1.00000
      7       4.3371     -0.00000
      8       5.4603     -0.00000
      9       5.8662     -0.00000
     10       6.5235     -0.00000
     11       6.8422     -0.00000
     12       7.3027     -0.00000
     13       7.7888     -0.00000
     14       7.8894     -0.00000
     15       8.0364     -0.00000
     16       9.4063      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9174      1.00000
      2      -6.9161      1.00000
      3      -5.5502      1.00000
      4      -3.7142      1.00000
      5      -1.2049      1.00000
      6       1.4335      1.00000
      7       4.3371     -0.00000
      8       5.4603     -0.00000
      9       5.8662     -0.00000
     10       6.5235     -0.00000
     11       6.8422     -0.00000
     12       7.3027     -0.00000
     13       7.7888     -0.00000
     14       7.8894     -0.00000
     15       8.0364     -0.00000
     16       9.4523      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9174      1.00000
      2      -6.9161      1.00000
      3      -5.5502      1.00000
      4      -3.7142      1.00000
      5      -1.2049      1.00000
      6       1.4335      1.00000
      7       4.3371     -0.00000
      8       5.4603     -0.00000
      9       5.8662     -0.00000
     10       6.5235     -0.00000
     11       6.8422     -0.00000
     12       7.3027     -0.00000
     13       7.7888     -0.00000
     14       7.8894     -0.00000
     15       8.0364     -0.00000
     16       9.4088      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1758      1.00000
      2      -5.1693      1.00000
      3      -3.7986      1.00000
      4      -1.9776      1.00000
      5       0.4428      1.00000
      6       1.9188      1.00000
      7       2.7966      1.00299
      8       3.5399     -0.03014
      9       4.4582     -0.00000
     10       4.6113     -0.00000
     11       5.5227     -0.00000
     12       6.0664     -0.00000
     13       6.6713     -0.00000
     14       7.1779     -0.00000
     15       8.4536     -0.00000
     16       8.8304      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1758      1.00000
      2      -5.1693      1.00000
      3      -3.7986      1.00000
      4      -1.9776      1.00000
      5       0.4428      1.00000
      6       1.9188      1.00000
      7       2.7966      1.00299
      8       3.5399     -0.03014
      9       4.4582     -0.00000
     10       4.6113     -0.00000
     11       5.5227     -0.00000
     12       6.0664     -0.00000
     13       6.6713     -0.00000
     14       7.1779     -0.00000
     15       8.4524     -0.00000
     16       8.8270      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1758      1.00000
      2      -5.1693      1.00000
      3      -3.7986      1.00000
      4      -1.9776      1.00000
      5       0.4428      1.00000
      6       1.9188      1.00000
      7       2.7966      1.00299
      8       3.5399     -0.03014
      9       4.4582     -0.00000
     10       4.6113     -0.00000
     11       5.5227     -0.00000
     12       6.0664     -0.00000
     13       6.6713     -0.00000
     14       7.1779     -0.00000
     15       8.4509     -0.00000
     16       8.8196      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1758      1.00000
      2      -5.1693      1.00000
      3      -3.7986      1.00000
      4      -1.9776      1.00000
      5       0.4428      1.00000
      6       1.9188      1.00000
      7       2.7966      1.00299
      8       3.5399     -0.03014
      9       4.4582     -0.00000
     10       4.6113     -0.00000
     11       5.5227     -0.00000
     12       6.0664     -0.00000
     13       6.6713     -0.00000
     14       7.1779     -0.00000
     15       8.4502     -0.00000
     16       8.8229      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1758      1.00000
      2      -5.1693      1.00000
      3      -3.7986      1.00000
      4      -1.9776      1.00000
      5       0.4428      1.00000
      6       1.9188      1.00000
      7       2.7966      1.00299
      8       3.5399     -0.03014
      9       4.4582     -0.00000
     10       4.6113     -0.00000
     11       5.5227     -0.00000
     12       6.0664     -0.00000
     13       6.6713     -0.00000
     14       7.1779     -0.00000
     15       8.4513     -0.00000
     16       8.8337      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1758      1.00000
      2      -5.1693      1.00000
      3      -3.7986      1.00000
      4      -1.9776      1.00000
      5       0.4428      1.00000
      6       1.9188      1.00000
      7       2.7966      1.00299
      8       3.5399     -0.03014
      9       4.4582     -0.00000
     10       4.6113     -0.00000
     11       5.5227     -0.00000
     12       6.0664     -0.00000
     13       6.6713     -0.00000
     14       7.1779     -0.00000
     15       8.4898     -0.00000
     16       8.9058      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9303      1.00000
      2      -2.9241      1.00000
      3      -1.5744      1.00000
      4      -1.1986      1.00000
      5      -0.3081      1.00000
      6       0.1896      1.00000
      7       1.3238      1.00000
      8       2.8093      1.00382
      9       3.1735      0.80409
     10       4.0846     -0.00000
     11       4.8516     -0.00000
     12       5.6142     -0.00000
     13       5.9091     -0.00000
     14       6.8013     -0.00000
     15       7.9193     -0.00000
     16       8.2758     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9303      1.00000
      2      -2.9241      1.00000
      3      -1.5744      1.00000
      4      -1.1986      1.00000
      5      -0.3081      1.00000
      6       0.1896      1.00000
      7       1.3237      1.00000
      8       2.8093      1.00382
      9       3.1735      0.80409
     10       4.0846     -0.00000
     11       4.8516     -0.00000
     12       5.6142     -0.00000
     13       5.9091     -0.00000
     14       6.8013     -0.00000
     15       7.9190     -0.00000
     16       8.3335     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9303      1.00000
      2      -2.9241      1.00000
      3      -1.5744      1.00000
      4      -1.1986      1.00000
      5      -0.3081      1.00000
      6       0.1896      1.00000
      7       1.3238      1.00000
      8       2.8093      1.00382
      9       3.1735      0.80411
     10       4.0846     -0.00000
     11       4.8516     -0.00000
     12       5.6142     -0.00000
     13       5.9091     -0.00000
     14       6.8013     -0.00000
     15       7.9190     -0.00000
     16       8.3731     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9303      1.00000
      2      -2.9241      1.00000
      3      -1.5744      1.00000
      4      -1.1986      1.00000
      5      -0.3081      1.00000
      6       0.1896      1.00000
      7       1.3238      1.00000
      8       2.8093      1.00382
      9       3.1735      0.80408
     10       4.0846     -0.00000
     11       4.8516     -0.00000
     12       5.6142     -0.00000
     13       5.9091     -0.00000
     14       6.8013     -0.00000
     15       7.9190     -0.00000
     16       8.2973     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9303      1.00000
      2      -2.9241      1.00000
      3      -1.5744      1.00000
      4      -1.1986      1.00000
      5      -0.3081      1.00000
      6       0.1896      1.00000
      7       1.3238      1.00000
      8       2.8093      1.00382
      9       3.1735      0.80411
     10       4.0846     -0.00000
     11       4.8516     -0.00000
     12       5.6142     -0.00000
     13       5.9091     -0.00000
     14       6.8013     -0.00000
     15       7.9191     -0.00000
     16       8.2694     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9303      1.00000
      2      -2.9241      1.00000
      3      -1.5744      1.00000
      4      -1.1986      1.00000
      5      -0.3081      1.00000
      6       0.1896      1.00000
      7       1.3237      1.00000
      8       2.8093      1.00382
      9       3.1735      0.80409
     10       4.0846     -0.00000
     11       4.8516     -0.00000
     12       5.6142     -0.00000
     13       5.9091     -0.00000
     14       6.8013     -0.00000
     15       7.9192     -0.00000
     16       8.3989     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1779      1.00000
      2      -3.1720      1.00000
      3      -1.8102      1.00000
      4      -0.0687      1.00000
      5       1.2107      1.00000
      6       1.2246      1.00000
      7       1.7932      1.00000
      8       2.2039      1.00000
      9       2.9443      1.02606
     10       3.4617     -0.02964
     11       4.2185     -0.00000
     12       5.3039     -0.00000
     13       5.3467     -0.00000
     14       6.0079     -0.00000
     15       7.8761     -0.00000
     16       7.9210     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1779      1.00000
      2      -3.1720      1.00000
      3      -1.8102      1.00000
      4      -0.0687      1.00000
      5       1.2107      1.00000
      6       1.2246      1.00000
      7       1.7932      1.00000
      8       2.2039      1.00000
      9       2.9443      1.02606
     10       3.4617     -0.02964
     11       4.2185     -0.00000
     12       5.3039     -0.00000
     13       5.3467     -0.00000
     14       6.0079     -0.00000
     15       7.8759     -0.00000
     16       7.9152     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1779      1.00000
      2      -3.1720      1.00000
      3      -1.8102      1.00000
      4      -0.0687      1.00000
      5       1.2107      1.00000
      6       1.2246      1.00000
      7       1.7932      1.00000
      8       2.2039      1.00000
      9       2.9443      1.02606
     10       3.4617     -0.02964
     11       4.2185     -0.00000
     12       5.3039     -0.00000
     13       5.3467     -0.00000
     14       6.0079     -0.00000
     15       7.8789     -0.00000
     16       7.9155     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6982      1.00000
      2      -1.6721      1.00000
      3      -0.7289      1.00000
      4      -0.6778      1.00000
      5       0.3940      1.00000
      6       0.7551      1.00000
      7       1.0166      1.00000
      8       1.8013      1.00000
      9       2.3245      1.00000
     10       2.5889      1.00001
     11       3.9146     -0.00001
     12       5.1973     -0.00000
     13       5.4474     -0.00000
     14       5.5998     -0.00000
     15       7.3043     -0.00000
     16       7.6341     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6982      1.00000
      2      -1.6721      1.00000
      3      -0.7289      1.00000
      4      -0.6778      1.00000
      5       0.3940      1.00000
      6       0.7551      1.00000
      7       1.0166      1.00000
      8       1.8013      1.00000
      9       2.3245      1.00000
     10       2.5889      1.00001
     11       3.9146     -0.00001
     12       5.1973     -0.00000
     13       5.4473     -0.00000
     14       5.5998     -0.00000
     15       7.3044     -0.00000
     16       7.6708     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6982      1.00000
      2      -1.6721      1.00000
      3      -0.7289      1.00000
      4      -0.6778      1.00000
      5       0.3940      1.00000
      6       0.7551      1.00000
      7       1.0166      1.00000
      8       1.8013      1.00000
      9       2.3245      1.00000
     10       2.5889      1.00001
     11       3.9146     -0.00001
     12       5.1973     -0.00000
     13       5.4473     -0.00000
     14       5.5998     -0.00000
     15       7.3043     -0.00000
     16       7.6530     -0.00000
 Fermi energy:         3.2513008123

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8923      1.00000
      2      -9.9005      1.00000
      3      -8.5493      1.00000
      4      -6.7234      1.00000
      5      -4.2423      1.00000
      6      -1.5052      1.00000
      7       1.7781      1.00000
      8       4.6599     -0.00000
      9       5.3552     -0.00000
     10       7.9078     -0.00000
     11       8.0028     -0.00000
     12      11.8849      0.00000
     13      12.2055      0.00000
     14      16.0541      0.00000
     15      16.0766      0.00000
     16      16.1972      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6446      1.00000
      2      -9.6522      1.00000
      3      -8.2996      1.00000
      4      -6.4721      1.00000
      5      -3.9856      1.00000
      6      -1.2545      1.00000
      7       2.0322      1.00000
      8       4.8781     -0.00000
      9       5.5629     -0.00000
     10       8.1073     -0.00000
     11       8.1985     -0.00000
     12      12.0231      0.00000
     13      12.3009      0.00000
     14      12.8254      0.00000
     15      13.6345      0.00000
     16      14.2035      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6446      1.00000
      2      -9.6522      1.00000
      3      -8.2996      1.00000
      4      -6.4721      1.00000
      5      -3.9856      1.00000
      6      -1.2545      1.00000
      7       2.0322      1.00000
      8       4.8781     -0.00000
      9       5.5629     -0.00000
     10       8.1073     -0.00000
     11       8.1985     -0.00000
     12      12.0231      0.00000
     13      12.3009      0.00000
     14      12.8254      0.00000
     15      13.6345      0.00000
     16      14.1722      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6446      1.00000
      2      -9.6522      1.00000
      3      -8.2996      1.00000
      4      -6.4721      1.00000
      5      -3.9856      1.00000
      6      -1.2545      1.00000
      7       2.0322      1.00000
      8       4.8781     -0.00000
      9       5.5629     -0.00000
     10       8.1073     -0.00000
     11       8.1985     -0.00000
     12      12.0231      0.00000
     13      12.3009      0.00000
     14      12.8254      0.00000
     15      13.6345      0.00000
     16      14.1791      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9016      1.00000
      2      -8.9069      1.00000
      3      -7.5505      1.00000
      4      -5.7187      1.00000
      5      -3.2186      1.00000
      6      -0.5059      1.00000
      7       2.7671      1.00163
      8       5.5040     -0.00000
      9       6.1766     -0.00000
     10       8.3823     -0.00000
     11       8.7436      0.00000
     12       9.2800      0.00000
     13       9.7586      0.00000
     14      10.8321      0.00000
     15      12.2692      0.00000
     16      12.6294      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9016      1.00000
      2      -8.9069      1.00000
      3      -7.5505      1.00000
      4      -5.7187      1.00000
      5      -3.2186      1.00000
      6      -0.5059      1.00000
      7       2.7671      1.00163
      8       5.5040     -0.00000
      9       6.1766     -0.00000
     10       8.3823     -0.00000
     11       8.7436      0.00000
     12       9.2800      0.00000
     13       9.7586      0.00000
     14      10.8321      0.00000
     15      12.2680      0.00000
     16      12.6243      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9016      1.00000
      2      -8.9069      1.00000
      3      -7.5505      1.00000
      4      -5.7187      1.00000
      5      -3.2186      1.00000
      6      -0.5059      1.00000
      7       2.7671      1.00163
      8       5.5040     -0.00000
      9       6.1766     -0.00000
     10       8.3823     -0.00000
     11       8.7436      0.00000
     12       9.2800      0.00000
     13       9.7586      0.00000
     14      10.8321      0.00000
     15      12.2681      0.00000
     16      12.6241      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6623      1.00000
      2      -7.6633      1.00000
      3      -6.3007      1.00000
      4      -4.4644      1.00000
      5      -1.9529      1.00000
      6       0.7162      1.00000
      7       3.7650     -0.00085
      8       5.0205     -0.00000
      9       6.0076     -0.00000
     10       6.7049     -0.00000
     11       7.1860     -0.00000
     12       7.3432     -0.00000
     13       8.7912      0.00000
     14       9.7196      0.00000
     15       9.9644      0.00000
     16      10.8766      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6623      1.00000
      2      -7.6633      1.00000
      3      -6.3007      1.00000
      4      -4.4644      1.00000
      5      -1.9529      1.00000
      6       0.7162      1.00000
      7       3.7650     -0.00085
      8       5.0205     -0.00000
      9       6.0076     -0.00000
     10       6.7049     -0.00000
     11       7.1859     -0.00000
     12       7.3432     -0.00000
     13       8.7912      0.00000
     14       9.7196      0.00000
     15       9.9644      0.00000
     16      10.8766      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6623      1.00000
      2      -7.6633      1.00000
      3      -6.3007      1.00000
      4      -4.4644      1.00000
      5      -1.9529      1.00000
      6       0.7162      1.00000
      7       3.7650     -0.00085
      8       5.0205     -0.00000
      9       6.0076     -0.00000
     10       6.7049     -0.00000
     11       7.1859     -0.00000
     12       7.3432     -0.00000
     13       8.7912      0.00000
     14       9.7196      0.00000
     15       9.9644      0.00000
     16      10.8766      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9239      1.00000
      2      -5.9182      1.00000
      3      -4.5491      1.00000
      4      -2.7188      1.00000
      5      -0.2715      1.00000
      6       1.1911      1.00000
      7       2.1205      1.00000
      8       2.8832      1.01289
      9       3.7982     -0.00038
     10       5.4576     -0.00000
     11       5.7268     -0.00000
     12       7.7293     -0.00000
     13       8.1930     -0.00000
     14       8.6811     -0.00000
     15       9.9668      0.00000
     16      10.8803      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9239      1.00000
      2      -5.9182      1.00000
      3      -4.5491      1.00000
      4      -2.7188      1.00000
      5      -0.2715      1.00000
      6       1.1911      1.00000
      7       2.1205      1.00000
      8       2.8832      1.01289
      9       3.7982     -0.00038
     10       5.4576     -0.00000
     11       5.7268     -0.00000
     12       7.7293     -0.00000
     13       8.1930     -0.00000
     14       8.6811     -0.00000
     15       9.9668      0.00000
     16      10.8992      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9239      1.00000
      2      -5.9182      1.00000
      3      -4.5491      1.00000
      4      -2.7188      1.00000
      5      -0.2715      1.00000
      6       1.1911      1.00000
      7       2.1205      1.00000
      8       2.8832      1.01289
      9       3.7982     -0.00038
     10       5.4576     -0.00000
     11       5.7268     -0.00000
     12       7.7293     -0.00000
     13       8.1930     -0.00000
     14       8.6811     -0.00000
     15       9.9668      0.00000
     16      10.9359      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6828      1.00000
      2      -3.6720      1.00000
      3      -2.3166      1.00000
      4      -1.9512      1.00000
      5      -1.0402      1.00000
      6      -0.5286      1.00000
      7       0.5972      1.00000
      8       2.1824      1.00000
      9       2.5834      1.00001
     10       4.6681     -0.00000
     11       4.8759     -0.00000
     12       7.1619     -0.00000
     13       7.6565     -0.00000
     14       9.7872      0.00000
     15       9.9882      0.00000
     16      10.4967      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6828      1.00000
      2      -3.6720      1.00000
      3      -2.3166      1.00000
      4      -1.9512      1.00000
      5      -1.0402      1.00000
      6      -0.5286      1.00000
      7       0.5972      1.00000
      8       2.1824      1.00000
      9       2.5834      1.00001
     10       4.6681     -0.00000
     11       4.8759     -0.00000
     12       7.1619     -0.00000
     13       7.6565     -0.00000
     14       9.7879      0.00000
     15       9.9894      0.00000
     16      10.4337      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6828      1.00000
      2      -3.6720      1.00000
      3      -2.3166      1.00000
      4      -1.9512      1.00000
      5      -1.0402      1.00000
      6      -0.5286      1.00000
      7       0.5972      1.00000
      8       2.1824      1.00000
      9       2.5834      1.00001
     10       4.6681     -0.00000
     11       4.8759     -0.00000
     12       7.1619     -0.00000
     13       7.6565     -0.00000
     14       9.7873      0.00000
     15       9.9873      0.00000
     16      10.5002      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1493      1.00000
      2      -9.1554      1.00000
      3      -7.8003      1.00000
      4      -5.9698      1.00000
      5      -3.4738      1.00000
      6      -0.7546      1.00000
      7       2.5276      1.00000
      8       5.3039     -0.00000
      9       5.9749     -0.00000
     10       8.4864     -0.00000
     11       8.5523     -0.00000
     12      10.9687      0.00000
     13      11.0148      0.00000
     14      11.5620      0.00000
     15      11.7357      0.00000
     16      12.5765      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1493      1.00000
      2      -9.1554      1.00000
      3      -7.8003      1.00000
      4      -5.9698      1.00000
      5      -3.4738      1.00000
      6      -0.7546      1.00000
      7       2.5276      1.00000
      8       5.3039     -0.00000
      9       5.9749     -0.00000
     10       8.4864     -0.00000
     11       8.5523     -0.00000
     12      10.9687      0.00000
     13      11.0148      0.00000
     14      11.5620      0.00000
     15      11.7354      0.00000
     16      12.5833      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1493      1.00000
      2      -9.1554      1.00000
      3      -7.8003      1.00000
      4      -5.9698      1.00000
      5      -3.4738      1.00000
      6      -0.7546      1.00000
      7       2.5276      1.00000
      8       5.3039     -0.00000
      9       5.9749     -0.00000
     10       8.4864     -0.00000
     11       8.5523     -0.00000
     12      10.9687      0.00000
     13      11.0148      0.00000
     14      11.5620      0.00000
     15      11.7355      0.00000
     16      12.5629      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1581      1.00000
      2      -8.1610      1.00000
      3      -6.8008      1.00000
      4      -4.9659      1.00000
      5      -2.4568      1.00000
      6       0.2347      1.00000
      7       3.4521     -0.02543
      8       5.9967     -0.00000
      9       6.7200     -0.00000
     10       7.2813     -0.00000
     11       7.9565     -0.00000
     12       8.9590      0.00000
     13       9.1842      0.00000
     14       9.5900      0.00000
     15       9.8113      0.00000
     16      10.2831      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1581      1.00000
      2      -8.1610      1.00000
      3      -6.8008      1.00000
      4      -4.9659      1.00000
      5      -2.4568      1.00000
      6       0.2347      1.00000
      7       3.4521     -0.02543
      8       5.9967     -0.00000
      9       6.7200     -0.00000
     10       7.2813     -0.00000
     11       7.9565     -0.00000
     12       8.9590      0.00000
     13       9.1842      0.00000
     14       9.5900      0.00000
     15       9.8113      0.00000
     16      10.2831      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1581      1.00000
      2      -8.1610      1.00000
      3      -6.8008      1.00000
      4      -4.9659      1.00000
      5      -2.4568      1.00000
      6       0.2347      1.00000
      7       3.4521     -0.02543
      8       5.9967     -0.00000
      9       6.7200     -0.00000
     10       7.2813     -0.00000
     11       7.9565     -0.00000
     12       8.9590      0.00000
     13       9.1842      0.00000
     14       9.5900      0.00000
     15       9.8113      0.00000
     16      10.2814      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1581      1.00000
      2      -8.1610      1.00000
      3      -6.8008      1.00000
      4      -4.9659      1.00000
      5      -2.4568      1.00000
      6       0.2347      1.00000
      7       3.4521     -0.02543
      8       5.9967     -0.00000
      9       6.7200     -0.00000
     10       7.2813     -0.00000
     11       7.9565     -0.00000
     12       8.9590      0.00000
     13       9.1842      0.00000
     14       9.5900      0.00000
     15       9.8113      0.00000
     16      10.2809      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1581      1.00000
      2      -8.1610      1.00000
      3      -6.8008      1.00000
      4      -4.9659      1.00000
      5      -2.4568      1.00000
      6       0.2347      1.00000
      7       3.4521     -0.02543
      8       5.9967     -0.00000
      9       6.7200     -0.00000
     10       7.2813     -0.00000
     11       7.9565     -0.00000
     12       8.9590      0.00000
     13       9.1843      0.00000
     14       9.5900      0.00000
     15       9.8113      0.00000
     16      10.2808      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1581      1.00000
      2      -8.1610      1.00000
      3      -6.8008      1.00000
      4      -4.9659      1.00000
      5      -2.4568      1.00000
      6       0.2347      1.00000
      7       3.4521     -0.02543
      8       5.9967     -0.00000
      9       6.7200     -0.00000
     10       7.2813     -0.00000
     11       7.9565     -0.00000
     12       8.9590      0.00000
     13       9.1843      0.00000
     14       9.5900      0.00000
     15       9.8113      0.00000
     16      10.2809      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6692      1.00000
      2      -6.6667      1.00000
      3      -5.2998      1.00000
      4      -3.4643      1.00000
      5      -0.9617      1.00000
      6       1.6232      1.00000
      7       3.1772      0.79156
      8       4.2581     -0.00000
      9       5.1561     -0.00000
     10       5.6291     -0.00000
     11       7.1480     -0.00000
     12       7.4975     -0.00000
     13       8.0372     -0.00000
     14       8.4905     -0.00000
     15       9.0570      0.00000
     16       9.6593      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6692      1.00000
      2      -6.6667      1.00000
      3      -5.2998      1.00000
      4      -3.4643      1.00000
      5      -0.9617      1.00000
      6       1.6232      1.00000
      7       3.1772      0.79156
      8       4.2581     -0.00000
      9       5.1561     -0.00000
     10       5.6291     -0.00000
     11       7.1480     -0.00000
     12       7.4975     -0.00000
     13       8.0372     -0.00000
     14       8.4905     -0.00000
     15       9.0570      0.00000
     16       9.6597      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6692      1.00000
      2      -6.6667      1.00000
      3      -5.2998      1.00000
      4      -3.4643      1.00000
      5      -0.9617      1.00000
      6       1.6232      1.00000
      7       3.1772      0.79156
      8       4.2581     -0.00000
      9       5.1561     -0.00000
     10       5.6291     -0.00000
     11       7.1480     -0.00000
     12       7.4975     -0.00000
     13       8.0372     -0.00000
     14       8.4905     -0.00000
     15       9.0570      0.00000
     16       9.6593      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6692      1.00000
      2      -6.6667      1.00000
      3      -5.2998      1.00000
      4      -3.4643      1.00000
      5      -0.9617      1.00000
      6       1.6232      1.00000
      7       3.1772      0.79156
      8       4.2581     -0.00000
      9       5.1561     -0.00000
     10       5.6291     -0.00000
     11       7.1480     -0.00000
     12       7.4975     -0.00000
     13       8.0372     -0.00000
     14       8.4905     -0.00000
     15       9.0570      0.00000
     16       9.6593      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6692      1.00000
      2      -6.6667      1.00000
      3      -5.2998      1.00000
      4      -3.4643      1.00000
      5      -0.9617      1.00000
      6       1.6232      1.00000
      7       3.1772      0.79156
      8       4.2581     -0.00000
      9       5.1561     -0.00000
     10       5.6291     -0.00000
     11       7.1480     -0.00000
     12       7.4975     -0.00000
     13       8.0372     -0.00000
     14       8.4905     -0.00000
     15       9.0570      0.00000
     16       9.6593      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6692      1.00000
      2      -6.6667      1.00000
      3      -5.2998      1.00000
      4      -3.4643      1.00000
      5      -0.9617      1.00000
      6       1.6232      1.00000
      7       3.1772      0.79156
      8       4.2581     -0.00000
      9       5.1561     -0.00000
     10       5.6291     -0.00000
     11       7.1480     -0.00000
     12       7.4975     -0.00000
     13       8.0372     -0.00000
     14       8.4905     -0.00000
     15       9.0570      0.00000
     16       9.6595      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6787      1.00000
      2      -4.6697      1.00000
      3      -3.3008      1.00000
      4      -1.5018      1.00000
      5      -0.2599      1.00000
      6       0.5023      1.00000
      7       1.3516      1.00000
      8       2.4375      1.00000
      9       3.7921     -0.00045
     10       4.0826     -0.00000
     11       6.2556     -0.00000
     12       6.7278     -0.00000
     13       7.7158     -0.00000
     14       8.4664     -0.00000
     15       8.9635      0.00000
     16       9.3944      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6787      1.00000
      2      -4.6697      1.00000
      3      -3.3008      1.00000
      4      -1.5018      1.00000
      5      -0.2599      1.00000
      6       0.5023      1.00000
      7       1.3516      1.00000
      8       2.4375      1.00000
      9       3.7921     -0.00045
     10       4.0826     -0.00000
     11       6.2556     -0.00000
     12       6.7278     -0.00000
     13       7.7158     -0.00000
     14       8.4664     -0.00000
     15       8.9640      0.00000
     16       9.6349      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6787      1.00000
      2      -4.6697      1.00000
      3      -3.3008      1.00000
      4      -1.5018      1.00000
      5      -0.2599      1.00000
      6       0.5023      1.00000
      7       1.3516      1.00000
      8       2.4375      1.00000
      9       3.7921     -0.00045
     10       4.0826     -0.00000
     11       6.2556     -0.00000
     12       6.7278     -0.00000
     13       7.7158     -0.00000
     14       8.4664     -0.00000
     15       8.9635      0.00000
     16       9.3856      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6787      1.00000
      2      -4.6697      1.00000
      3      -3.3008      1.00000
      4      -1.5018      1.00000
      5      -0.2599      1.00000
      6       0.5023      1.00000
      7       1.3516      1.00000
      8       2.4375      1.00000
      9       3.7921     -0.00045
     10       4.0826     -0.00000
     11       6.2556     -0.00000
     12       6.7278     -0.00000
     13       7.7158     -0.00000
     14       8.4664     -0.00000
     15       8.9635      0.00000
     16       9.3851      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6787      1.00000
      2      -4.6697      1.00000
      3      -3.3008      1.00000
      4      -1.5018      1.00000
      5      -0.2599      1.00000
      6       0.5023      1.00000
      7       1.3516      1.00000
      8       2.4375      1.00000
      9       3.7921     -0.00045
     10       4.0826     -0.00000
     11       6.2556     -0.00000
     12       6.7278     -0.00000
     13       7.7158     -0.00000
     14       8.4664     -0.00000
     15       8.9635      0.00000
     16       9.3909      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6787      1.00000
      2      -4.6697      1.00000
      3      -3.3008      1.00000
      4      -1.5018      1.00000
      5      -0.2599      1.00000
      6       0.5023      1.00000
      7       1.3516      1.00000
      8       2.4375      1.00000
      9       3.7921     -0.00045
     10       4.0826     -0.00000
     11       6.2556     -0.00000
     12       6.7278     -0.00000
     13       7.7158     -0.00000
     14       8.4664     -0.00000
     15       8.9636      0.00000
     16       9.5763      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.1987      1.00000
      2      -3.1759      1.00000
      3      -2.1893      1.00000
      4      -2.1806      1.00000
      5      -1.0572      1.00000
      6      -0.6686      1.00000
      7       0.8121      1.00000
      8       1.5722      1.00000
      9       3.5937     -0.01806
     10       3.7487     -0.00124
     11       5.8265     -0.00000
     12       6.2208     -0.00000
     13       7.3739     -0.00000
     14       8.2037     -0.00000
     15       9.0442      0.00000
     16       9.3091      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1987      1.00000
      2      -3.1759      1.00000
      3      -2.1893      1.00000
      4      -2.1806      1.00000
      5      -1.0572      1.00000
      6      -0.6686      1.00000
      7       0.8121      1.00000
      8       1.5722      1.00000
      9       3.5937     -0.01806
     10       3.7487     -0.00124
     11       5.8265     -0.00000
     12       6.2208     -0.00000
     13       7.3739     -0.00000
     14       8.2037     -0.00000
     15       9.0442      0.00000
     16       9.3091      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.1987      1.00000
      2      -3.1759      1.00000
      3      -2.1893      1.00000
      4      -2.1806      1.00000
      5      -1.0572      1.00000
      6      -0.6686      1.00000
      7       0.8121      1.00000
      8       1.5722      1.00000
      9       3.5937     -0.01806
     10       3.7487     -0.00124
     11       5.8265     -0.00000
     12       6.2208     -0.00000
     13       7.3739     -0.00000
     14       8.2037     -0.00000
     15       9.0442      0.00000
     16       9.3087      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9174      1.00000
      2      -6.9161      1.00000
      3      -5.5502      1.00000
      4      -3.7142      1.00000
      5      -1.2049      1.00000
      6       1.4335      1.00000
      7       4.3371     -0.00000
      8       5.4603     -0.00000
      9       5.8662     -0.00000
     10       6.5235     -0.00000
     11       6.8422     -0.00000
     12       7.3027     -0.00000
     13       7.7888     -0.00000
     14       7.8894     -0.00000
     15       8.0364     -0.00000
     16       9.5604      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9174      1.00000
      2      -6.9161      1.00000
      3      -5.5502      1.00000
      4      -3.7142      1.00000
      5      -1.2049      1.00000
      6       1.4335      1.00000
      7       4.3371     -0.00000
      8       5.4603     -0.00000
      9       5.8662     -0.00000
     10       6.5235     -0.00000
     11       6.8422     -0.00000
     12       7.3027     -0.00000
     13       7.7888     -0.00000
     14       7.8894     -0.00000
     15       8.0364     -0.00000
     16       9.5607      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9174      1.00000
      2      -6.9161      1.00000
      3      -5.5502      1.00000
      4      -3.7142      1.00000
      5      -1.2049      1.00000
      6       1.4335      1.00000
      7       4.3371     -0.00000
      8       5.4603     -0.00000
      9       5.8662     -0.00000
     10       6.5235     -0.00000
     11       6.8422     -0.00000
     12       7.3027     -0.00000
     13       7.7888     -0.00000
     14       7.8894     -0.00000
     15       8.0364     -0.00000
     16       9.4116      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1758      1.00000
      2      -5.1693      1.00000
      3      -3.7986      1.00000
      4      -1.9776      1.00000
      5       0.4428      1.00000
      6       1.9188      1.00000
      7       2.7966      1.00299
      8       3.5399     -0.03014
      9       4.4582     -0.00000
     10       4.6113     -0.00000
     11       5.5227     -0.00000
     12       6.0664     -0.00000
     13       6.6713     -0.00000
     14       7.1779     -0.00000
     15       8.4508     -0.00000
     16       8.8224      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1758      1.00000
      2      -5.1693      1.00000
      3      -3.7986      1.00000
      4      -1.9776      1.00000
      5       0.4428      1.00000
      6       1.9188      1.00000
      7       2.7966      1.00299
      8       3.5399     -0.03014
      9       4.4582     -0.00000
     10       4.6113     -0.00000
     11       5.5227     -0.00000
     12       6.0664     -0.00000
     13       6.6713     -0.00000
     14       7.1779     -0.00000
     15       8.4608     -0.00000
     16       8.8508      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1758      1.00000
      2      -5.1693      1.00000
      3      -3.7986      1.00000
      4      -1.9776      1.00000
      5       0.4428      1.00000
      6       1.9188      1.00000
      7       2.7966      1.00299
      8       3.5399     -0.03014
      9       4.4582     -0.00000
     10       4.6113     -0.00000
     11       5.5227     -0.00000
     12       6.0664     -0.00000
     13       6.6713     -0.00000
     14       7.1779     -0.00000
     15       8.4567     -0.00000
     16       8.8475      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1758      1.00000
      2      -5.1693      1.00000
      3      -3.7986      1.00000
      4      -1.9776      1.00000
      5       0.4428      1.00000
      6       1.9188      1.00000
      7       2.7966      1.00299
      8       3.5399     -0.03014
      9       4.4582     -0.00000
     10       4.6113     -0.00000
     11       5.5227     -0.00000
     12       6.0664     -0.00000
     13       6.6713     -0.00000
     14       7.1779     -0.00000
     15       8.4507     -0.00000
     16       8.8214      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1758      1.00000
      2      -5.1693      1.00000
      3      -3.7986      1.00000
      4      -1.9776      1.00000
      5       0.4428      1.00000
      6       1.9188      1.00000
      7       2.7966      1.00299
      8       3.5399     -0.03014
      9       4.4582     -0.00000
     10       4.6113     -0.00000
     11       5.5227     -0.00000
     12       6.0664     -0.00000
     13       6.6713     -0.00000
     14       7.1779     -0.00000
     15       8.4513     -0.00000
     16       8.9305      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1758      1.00000
      2      -5.1693      1.00000
      3      -3.7986      1.00000
      4      -1.9776      1.00000
      5       0.4428      1.00000
      6       1.9188      1.00000
      7       2.7966      1.00299
      8       3.5399     -0.03014
      9       4.4582     -0.00000
     10       4.6113     -0.00000
     11       5.5227     -0.00000
     12       6.0664     -0.00000
     13       6.6713     -0.00000
     14       7.1779     -0.00000
     15       8.4514     -0.00000
     16       8.8235      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9303      1.00000
      2      -2.9241      1.00000
      3      -1.5744      1.00000
      4      -1.1986      1.00000
      5      -0.3081      1.00000
      6       0.1896      1.00000
      7       1.3238      1.00000
      8       2.8093      1.00382
      9       3.1735      0.80411
     10       4.0846     -0.00000
     11       4.8516     -0.00000
     12       5.6142     -0.00000
     13       5.9091     -0.00000
     14       6.8013     -0.00000
     15       7.9189     -0.00000
     16       8.2750     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9303      1.00000
      2      -2.9241      1.00000
      3      -1.5744      1.00000
      4      -1.1986      1.00000
      5      -0.3081      1.00000
      6       0.1896      1.00000
      7       1.3238      1.00000
      8       2.8093      1.00382
      9       3.1735      0.80413
     10       4.0846     -0.00000
     11       4.8516     -0.00000
     12       5.6142     -0.00000
     13       5.9091     -0.00000
     14       6.8013     -0.00000
     15       7.9189     -0.00000
     16       8.2952     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9303      1.00000
      2      -2.9241      1.00000
      3      -1.5744      1.00000
      4      -1.1986      1.00000
      5      -0.3081      1.00000
      6       0.1896      1.00000
      7       1.3237      1.00000
      8       2.8093      1.00382
      9       3.1735      0.80409
     10       4.0846     -0.00000
     11       4.8516     -0.00000
     12       5.6142     -0.00000
     13       5.9091     -0.00000
     14       6.8013     -0.00000
     15       7.9189     -0.00000
     16       8.2743     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9303      1.00000
      2      -2.9241      1.00000
      3      -1.5744      1.00000
      4      -1.1986      1.00000
      5      -0.3081      1.00000
      6       0.1896      1.00000
      7       1.3238      1.00000
      8       2.8093      1.00382
      9       3.1735      0.80411
     10       4.0846     -0.00000
     11       4.8516     -0.00000
     12       5.6142     -0.00000
     13       5.9091     -0.00000
     14       6.8013     -0.00000
     15       7.9190     -0.00000
     16       8.4121     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9303      1.00000
      2      -2.9241      1.00000
      3      -1.5744      1.00000
      4      -1.1986      1.00000
      5      -0.3081      1.00000
      6       0.1896      1.00000
      7       1.3237      1.00000
      8       2.8093      1.00382
      9       3.1735      0.80409
     10       4.0846     -0.00000
     11       4.8516     -0.00000
     12       5.6142     -0.00000
     13       5.9091     -0.00000
     14       6.8013     -0.00000
     15       7.9190     -0.00000
     16       8.3358     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9303      1.00000
      2      -2.9241      1.00000
      3      -1.5744      1.00000
      4      -1.1986      1.00000
      5      -0.3081      1.00000
      6       0.1896      1.00000
      7       1.3238      1.00000
      8       2.8093      1.00382
      9       3.1735      0.80412
     10       4.0846     -0.00000
     11       4.8516     -0.00000
     12       5.6142     -0.00000
     13       5.9091     -0.00000
     14       6.8013     -0.00000
     15       7.9202     -0.00000
     16       8.3015     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1779      1.00000
      2      -3.1720      1.00000
      3      -1.8102      1.00000
      4      -0.0687      1.00000
      5       1.2107      1.00000
      6       1.2246      1.00000
      7       1.7932      1.00000
      8       2.2039      1.00000
      9       2.9443      1.02606
     10       3.4617     -0.02965
     11       4.2185     -0.00000
     12       5.3039     -0.00000
     13       5.3467     -0.00000
     14       6.0079     -0.00000
     15       7.8796     -0.00000
     16       7.9174     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1779      1.00000
      2      -3.1720      1.00000
      3      -1.8102      1.00000
      4      -0.0687      1.00000
      5       1.2107      1.00000
      6       1.2246      1.00000
      7       1.7932      1.00000
      8       2.2039      1.00000
      9       2.9443      1.02606
     10       3.4617     -0.02964
     11       4.2185     -0.00000
     12       5.3039     -0.00000
     13       5.3467     -0.00000
     14       6.0079     -0.00000
     15       7.8740     -0.00000
     16       7.9153     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1779      1.00000
      2      -3.1720      1.00000
      3      -1.8102      1.00000
      4      -0.0687      1.00000
      5       1.2107      1.00000
      6       1.2246      1.00000
      7       1.7932      1.00000
      8       2.2039      1.00000
      9       2.9443      1.02606
     10       3.4617     -0.02964
     11       4.2185     -0.00000
     12       5.3039     -0.00000
     13       5.3467     -0.00000
     14       6.0079     -0.00000
     15       7.8781     -0.00000
     16       7.9157     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.6982      1.00000
      2      -1.6721      1.00000
      3      -0.7289      1.00000
      4      -0.6778      1.00000
      5       0.3940      1.00000
      6       0.7551      1.00000
      7       1.0166      1.00000
      8       1.8013      1.00000
      9       2.3245      1.00000
     10       2.5889      1.00001
     11       3.9146     -0.00001
     12       5.1973     -0.00000
     13       5.4473     -0.00000
     14       5.5998     -0.00000
     15       7.3044     -0.00000
     16       7.6582     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6982      1.00000
      2      -1.6721      1.00000
      3      -0.7289      1.00000
      4      -0.6778      1.00000
      5       0.3940      1.00000
      6       0.7551      1.00000
      7       1.0166      1.00000
      8       1.8013      1.00000
      9       2.3245      1.00000
     10       2.5889      1.00001
     11       3.9146     -0.00001
     12       5.1973     -0.00000
     13       5.4474     -0.00000
     14       5.5998     -0.00000
     15       7.3043     -0.00000
     16       7.6346     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.6982      1.00000
      2      -1.6721      1.00000
      3      -0.7289      1.00000
      4      -0.6778      1.00000
      5       0.3940      1.00000
      6       0.7551      1.00000
      7       1.0166      1.00000
      8       1.8013      1.00000
      9       2.3245      1.00000
     10       2.5889      1.00001
     11       3.9146     -0.00001
     12       5.1973     -0.00000
     13       5.4474     -0.00000
     14       5.5998     -0.00000
     15       7.3043     -0.00000
     16       7.6366     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.063  13.764   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.764  23.490   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.757  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.757
 pseudopotential strength for first ion, spin component:           2
  8.063  13.764  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.764  23.490  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.757  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.766  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.757
 total augmentation occupancy for first ion, spin component:           1
116.399 -62.165  -0.000  -0.166   0.000   0.000  -0.008  -0.000
-62.165  33.201   0.000   0.080  -0.000  -0.000   0.006   0.000
 -0.000   0.000   2.106  -0.000  -0.000  -0.326  -0.000   0.000
 -0.166   0.080  -0.000   1.611   0.000  -0.000  -0.248  -0.000
  0.000  -0.000  -0.000   0.000   2.106   0.000  -0.000  -0.326
  0.000  -0.000  -0.326  -0.000   0.000   0.051   0.000  -0.000
 -0.008   0.006  -0.000  -0.248  -0.000   0.000   0.038   0.000
 -0.000   0.000   0.000  -0.000  -0.326  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000


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


    FORLOC:  cpu time      0.0009: real time      0.0009
    FORHF :  cpu time    199.2622: real time    199.9453
    FORNL :  cpu time      0.0791: real time      0.0794
    FORCOR:  cpu time      1.1860: real time      1.1891
    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
 -----------------------------------------------------------------------------------------------
   -.741E-05 -.107E-05 0.183E+03   0.424E-13 0.242E-13 -.182E+03   0.876E-05 0.809E-06 -.101E+01
   0.176E-05 -.885E-06 0.933E+02   0.125E-13 0.700E-14 -.933E+02   -.619E-05 -.166E-06 -.369E-01
   -.412E-06 0.351E-07 -.204E+00   -.149E-12 -.823E-13 0.191E+00   -.717E-06 0.114E-05 0.374E-01
   -.406E-05 -.635E-06 -.933E+02   0.145E-12 0.815E-13 0.933E+02   0.287E-05 0.554E-06 0.156E-01
   -.116E-04 -.826E-06 -.182E+03   -.460E-13 -.270E-13 0.181E+03   0.143E-04 0.208E-05 0.991E+00
 -----------------------------------------------------------------------------------------------
   -.234E-04 -.387E-05 0.538E-02   0.439E-14 0.346E-14 0.284E-13   0.190E-04 0.442E-05 0.206E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000002     -0.000001      0.004408
      0.00000      0.00000      2.37337        -0.000004     -0.000001     -0.007466
      1.42873      0.82488      4.66689        -0.000000      0.000001      0.022024
      2.85746      1.64976      6.96733        -0.000000     -0.000000     -0.007008
      0.00000      0.00000      9.34432         0.000003      0.000001     -0.011957
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004      0.000001      0.007452


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89042439 eV

  energy  without entropy=      -13.89215188  energy(sigma->0) =      -13.89100022
 
 d Force = 0.2144581E-04[ 0.117E-04, 0.312E-04]  d Energy = 0.4857418E-04-0.271E-04
 d Force =-0.7067131E+00[-0.707E+00,-0.706E+00]  d Ewald  =-0.7067131E+00 0.145E-07


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


    POTLOK:  cpu time      1.1922: real time      1.1952


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




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


    WAVPRE:  cpu time      0.0034: real time      0.0588
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0508: real time      0.0510
    POTLOK:  cpu time      1.1904: real time      1.1934
    EDDIAG:  cpu time    254.1641: real time    255.1203
    CHARGE:  cpu time      0.1117: real time      0.1121
 writing wavefunctions
     LOOP+:  cpu time   3774.1321: real time   3788.3547


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


    POTLOK:  cpu time      0.4194: real time      0.4207
    SETDIJ:  cpu time      0.7676: real time      0.7689
    TRIAL :  cpu time    252.7954: real time    253.8369
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1122: real time      0.1125
    --------------------------------------------
      LOOP:  cpu time    254.0986: real time    255.2191

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3051704E-03  (-0.8383672E-03)
 number of electron      15.0000000 magnetization      -0.0000013
 augmentation part       -0.0010745 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.60593352
  -Hartree energ DENC   =      -710.05501314
  -exchange      EXHF   =        33.33573946
  -V(xc)+E(xc)   XCENC  =       -83.53329728
  PAW double counting   =    101749.20123895  -101648.24858049
  entropy T*S    EENTRO =         0.00177526
  eigenvalues    EBANDS =       -34.77927856
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89011206 eV

  energy without entropy =      -13.89188732  energy(sigma->0) =      -13.89070381
  exchange ACFDT corr.  =        -0.00220156  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time      0.4214: real time      0.4228
    SETDIJ:  cpu time      0.7701: real time      0.7714
    TRIAL :  cpu time    252.4237: real time    253.3426
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1109: real time      0.1113
    --------------------------------------------
      LOOP:  cpu time    253.7288: real time    254.6508

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2208318E-04  (-0.7696538E-03)
 number of electron      15.0000000 magnetization      -0.0000014
 augmentation part       -0.0010738 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.60593352
  -Hartree energ DENC   =      -710.19005428
  -exchange      EXHF   =        33.33643110
  -V(xc)+E(xc)   XCENC  =       -83.53305519
  PAW double counting   =    101750.14039955  -101649.18778366
  entropy T*S    EENTRO =         0.00178069
  eigenvalues    EBANDS =       -34.64512053
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89008998 eV

  energy without entropy =      -13.89187067  energy(sigma->0) =      -13.89068354
  exchange ACFDT corr.  =        -0.00223691  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4212: real time      0.4226
    SETDIJ:  cpu time      0.7649: real time      0.7662
    TRIAL :  cpu time    253.1525: real time    254.1206
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1114: real time      0.1117
    --------------------------------------------
      LOOP:  cpu time    254.4525: real time    255.4237

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2873561E-03  (-0.5253184E-04)
 number of electron      15.0000000 magnetization      -0.0000015
 augmentation part       -0.0010725 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.60593352
  -Hartree energ DENC   =      -710.25840457
  -exchange      EXHF   =        33.33695712
  -V(xc)+E(xc)   XCENC  =       -83.53287074
  PAW double counting   =    101750.30326634  -101649.35065927
  entropy T*S    EENTRO =         0.00177467
  eigenvalues    EBANDS =       -34.57776467
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89037733 eV

  energy without entropy =      -13.89215200  energy(sigma->0) =      -13.89096889
  exchange ACFDT corr.  =        -0.00219726  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.4219: real time      0.4233
    SETDIJ:  cpu time      0.7687: real time      0.7702
    TRIAL :  cpu time    253.4728: real time    254.4128
    CORREC:  cpu time      0.0022: real time      0.0023
    CHARGE:  cpu time      0.1158: real time      0.1162
    --------------------------------------------
      LOOP:  cpu time    254.7818: real time    255.7251

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4227455E-04  (-0.1153940E-03)
 number of electron      15.0000000 magnetization      -0.0000016
 augmentation part       -0.0010713 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.60593352
  -Hartree energ DENC   =      -710.23372658
  -exchange      EXHF   =        33.33709050
  -V(xc)+E(xc)   XCENC  =       -83.53282352
  PAW double counting   =    101749.68663254  -101648.73400377
  entropy T*S    EENTRO =         0.00176900
  eigenvalues    EBANDS =       -34.60268122
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89041961 eV

  energy without entropy =      -13.89218861  energy(sigma->0) =      -13.89100927
  exchange ACFDT corr.  =        -0.00219765  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time      0.4238: real time      0.4249
    SETDIJ:  cpu time      0.7693: real time      0.7706
    TRIAL :  cpu time    253.0284: real time    253.9649
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1122: real time      0.1126
    --------------------------------------------
      LOOP:  cpu time    254.3362: real time    255.2756

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1794052E-07  (-0.1148863E-03)
 number of electron      15.0000000 magnetization      -0.0000017
 augmentation part       -0.0010705 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.60593352
  -Hartree energ DENC   =      -710.20189328
  -exchange      EXHF   =        33.33706497
  -V(xc)+E(xc)   XCENC  =       -83.53283386
  PAW double counting   =    101748.60028672  -101647.64765356
  entropy T*S    EENTRO =         0.00176946
  eigenvalues    EBANDS =       -34.63447738
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89041962 eV

  energy without entropy =      -13.89218908  energy(sigma->0) =      -13.89100944
  exchange ACFDT corr.  =        -0.00219861  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.4225: real time      0.4238
    SETDIJ:  cpu time      0.7704: real time      0.7717
    TRIAL :  cpu time    252.9377: real time    253.8662
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1115: real time      0.1119
    --------------------------------------------
      LOOP:  cpu time    254.2445: real time    255.1761

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4294998E-04  (-0.1119245E-04)
 number of electron      15.0000000 magnetization      -0.0000018
 augmentation part       -0.0010701 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.60593352
  -Hartree energ DENC   =      -710.20644583
  -exchange      EXHF   =        33.33705271
  -V(xc)+E(xc)   XCENC  =       -83.53283763
  PAW double counting   =    101747.28170755  -101646.32903721
  entropy T*S    EENTRO =         0.00177153
  eigenvalues    EBANDS =       -34.62998939
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89046257 eV

  energy without entropy =      -13.89223410  energy(sigma->0) =      -13.89105308
  exchange ACFDT corr.  =        -0.00219914  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.4219: real time      0.4233
    SETDIJ:  cpu time      0.7685: real time      0.7698
    TRIAL :  cpu time    252.6193: real time    253.5549
    CORREC:  cpu time      0.0022: real time      0.0022
    CHARGE:  cpu time      0.1118: real time      0.1122
    --------------------------------------------
      LOOP:  cpu time    253.9241: real time    254.8627

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8906328E-05  (-0.1549366E-04)
 number of electron      15.0000000 magnetization      -0.0000018
 augmentation part       -0.0010697 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.60593352
  -Hartree energ DENC   =      -710.22057368
  -exchange      EXHF   =        33.33703489
  -V(xc)+E(xc)   XCENC  =       -83.53284407
  PAW double counting   =    101746.01221264  -101645.05953617
  entropy T*S    EENTRO =         0.00177132
  eigenvalues    EBANDS =       -34.61585438
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89047148 eV

  energy without entropy =      -13.89224280  energy(sigma->0) =      -13.89106192
  exchange ACFDT corr.  =        -0.00219950  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.4221: real time      0.4235
    SETDIJ:  cpu time      0.7672: real time      0.7685
    TRIAL :  cpu time    253.6972: real time    254.6382
    CORREC:  cpu time      0.0023: real time      0.0023
    CHARGE:  cpu time      0.1116: real time      0.1120
    --------------------------------------------
      LOOP:  cpu time    255.0007: real time    255.9448

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6658451E-06  (-0.1775756E-04)
 number of electron      15.0000000 magnetization      -0.0000018
 augmentation part       -0.0010695 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.60593352
  -Hartree energ DENC   =      -710.21772373
  -exchange      EXHF   =        33.33698389
  -V(xc)+E(xc)   XCENC  =       -83.53286213
  PAW double counting   =    101744.92326590  -101643.97060442
  entropy T*S    EENTRO =         0.00176984
  eigenvalues    EBANDS =       -34.61862075
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89047215 eV

  energy without entropy =      -13.89224199  energy(sigma->0) =      -13.89106209
  exchange ACFDT corr.  =        -0.00219996  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time      0.4218: real time      0.4232
    SETDIJ:  cpu time      0.7683: real time      0.7696
    TRIAL :  cpu time    254.1820: real time    255.1417
    CORREC:  cpu time      0.0022: real time      0.0023
    EDDIAG:  cpu time    252.3622: real time    253.3158
    CHARGE:  cpu time      0.1112: real time      0.1116
    --------------------------------------------
      LOOP:  cpu time    507.8481: real time    509.7645

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6984410E-05  (-0.2839229E-05)
 number of electron      15.0000000 magnetization      -0.0000018
 augmentation part       -0.0010694 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.61425433
  Ewald energy   TEWEN  =       411.60593352
  -Hartree energ DENC   =      -710.20586874
  -exchange      EXHF   =        33.33693105
  -V(xc)+E(xc)   XCENC  =       -83.53287897
  PAW double counting   =    101743.78069138  -101642.82800002
  entropy T*S    EENTRO =         0.00176918
  eigenvalues    EBANDS =       -34.63044667
  atomic energy  EATOM  =       269.19563858
  ---------------------------------------------------
  free energy    TOTEN  =       -13.89047913 eV

  energy without entropy =      -13.89224831  energy(sigma->0) =      -13.89106886
  exchange ACFDT corr.  =        -0.00220037  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9410


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -69.8082       2 -69.6932       3 -69.7478       4 -69.7054       5 -69.8211
 
 
 
 E-fermi :   3.2505     XC(G=0):  -5.1120     alpha+bet : -8.9779

 Fermi energy:         3.2504650162

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8946      1.00000
      2      -9.9034      1.00000
      3      -8.5509      1.00000
      4      -6.7239      1.00000
      5      -4.2414      1.00000
      6      -1.5053      1.00000
      7       1.7796      1.00000
      8       4.6618     -0.00000
      9       5.3566     -0.00000
     10       7.9087     -0.00000
     11       8.0042     -0.00000
     12      11.8856      0.00000
     13      12.2064      0.00000
     14      16.0446      0.00000
     15      16.0674      0.00000
     16      16.0939      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6470      1.00000
      2      -9.6550      1.00000
      3      -8.3012      1.00000
      4      -6.4725      1.00000
      5      -3.9848      1.00000
      6      -1.2546      1.00000
      7       2.0337      1.00000
      8       4.8800     -0.00000
      9       5.5643     -0.00000
     10       8.1081     -0.00000
     11       8.1999     -0.00000
     12      12.0235      0.00000
     13      12.3016      0.00000
     14      12.8234      0.00000
     15      13.6322      0.00000
     16      14.1661      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6470      1.00000
      2      -9.6550      1.00000
      3      -8.3012      1.00000
      4      -6.4725      1.00000
      5      -3.9848      1.00000
      6      -1.2546      1.00000
      7       2.0337      1.00000
      8       4.8800     -0.00000
      9       5.5643     -0.00000
     10       8.1081     -0.00000
     11       8.1999     -0.00000
     12      12.0235      0.00000
     13      12.3016      0.00000
     14      12.8234      0.00000
     15      13.6322      0.00000
     16      14.1716      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6470      1.00000
      2      -9.6550      1.00000
      3      -8.3012      1.00000
      4      -6.4725      1.00000
      5      -3.9848      1.00000
      6      -1.2546      1.00000
      7       2.0337      1.00000
      8       4.8800     -0.00000
      9       5.5643     -0.00000
     10       8.1081     -0.00000
     11       8.1999     -0.00000
     12      12.0235      0.00000
     13      12.3016      0.00000
     14      12.8234      0.00000
     15      13.6321      0.00000
     16      14.3241      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9039      1.00000
      2      -8.9097      1.00000
      3      -7.5521      1.00000
      4      -5.7191      1.00000
      5      -3.2178      1.00000
      6      -0.5060      1.00000
      7       2.7685      1.00172
      8       5.5058     -0.00000
      9       6.1780     -0.00000
     10       8.3817     -0.00000
     11       8.7446      0.00000
     12       9.2792      0.00000
     13       9.7562      0.00000
     14      10.8306      0.00000
     15      12.2682      0.00000
     16      12.6247      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9039      1.00000
      2      -8.9097      1.00000
      3      -7.5521      1.00000
      4      -5.7191      1.00000
      5      -3.2178      1.00000
      6      -0.5060      1.00000
      7       2.7685      1.00172
      8       5.5058     -0.00000
      9       6.1780     -0.00000
     10       8.3817     -0.00000
     11       8.7446      0.00000
     12       9.2792      0.00000
     13       9.7562      0.00000
     14      10.8306      0.00000
     15      12.3325      0.00000
     16      12.6252      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9039      1.00000
      2      -8.9097      1.00000
      3      -7.5521      1.00000
      4      -5.7191      1.00000
      5      -3.2178      1.00000
      6      -0.5060      1.00000
      7       2.7685      1.00172
      8       5.5058     -0.00000
      9       6.1780     -0.00000
     10       8.3817     -0.00000
     11       8.7446      0.00000
     12       9.2792      0.00000
     13       9.7562      0.00000
     14      10.8306      0.00000
     15      12.2679      0.00000
     16      12.6245      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6646      1.00000
      2      -7.6661      1.00000
      3      -6.3023      1.00000
      4      -4.4648      1.00000
      5      -1.9521      1.00000
      6       0.7160      1.00000
      7       3.7655     -0.00082
      8       5.0187     -0.00000
      9       6.0051     -0.00000
     10       6.7061     -0.00000
     11       7.1862     -0.00000
     12       7.3431     -0.00000
     13       8.7907      0.00000
     14       9.7205      0.00000
     15       9.9656      0.00000
     16      10.9243      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6646      1.00000
      2      -7.6661      1.00000
      3      -6.3023      1.00000
      4      -4.4648      1.00000
      5      -1.9521      1.00000
      6       0.7160      1.00000
      7       3.7655     -0.00082
      8       5.0187     -0.00000
      9       6.0051     -0.00000
     10       6.7061     -0.00000
     11       7.1862     -0.00000
     12       7.3431     -0.00000
     13       8.7907      0.00000
     14       9.7205      0.00000
     15       9.9656      0.00000
     16      10.8770      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6646      1.00000
      2      -7.6661      1.00000
      3      -6.3023      1.00000
      4      -4.4648      1.00000
      5      -1.9521      1.00000
      6       0.7160      1.00000
      7       3.7655     -0.00082
      8       5.0187     -0.00000
      9       6.0051     -0.00000
     10       6.7061     -0.00000
     11       7.1862     -0.00000
     12       7.3431     -0.00000
     13       8.7907      0.00000
     14       9.7205      0.00000
     15       9.9656      0.00000
     16      10.8770      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9263      1.00000
      2      -5.9211      1.00000
      3      -4.5508      1.00000
      4      -2.7193      1.00000
      5      -0.2709      1.00000
      6       1.1887      1.00000
      7       2.1186      1.00000
      8       2.8820      1.01289
      9       3.7967     -0.00039
     10       5.4571     -0.00000
     11       5.7282     -0.00000
     12       7.7300     -0.00000
     13       8.1948     -0.00000
     14       8.6825     -0.00000
     15       9.9667      0.00000
     16      10.8904      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9263      1.00000
      2      -5.9211      1.00000
      3      -4.5508      1.00000
      4      -2.7193      1.00000
      5      -0.2709      1.00000
      6       1.1887      1.00000
      7       2.1186      1.00000
      8       2.8820      1.01289
      9       3.7967     -0.00039
     10       5.4571     -0.00000
     11       5.7282     -0.00000
     12       7.7300     -0.00000
     13       8.1948     -0.00000
     14       8.6825     -0.00000
     15       9.9666      0.00000
     16      10.9219      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9263      1.00000
      2      -5.9211      1.00000
      3      -4.5508      1.00000
      4      -2.7193      1.00000
      5      -0.2709      1.00000
      6       1.1887      1.00000
      7       2.1186      1.00000
      8       2.8820      1.01289
      9       3.7967     -0.00039
     10       5.4571     -0.00000
     11       5.7282     -0.00000
     12       7.7300     -0.00000
     13       8.1948     -0.00000
     14       8.6825     -0.00000
     15       9.9666      0.00000
     16      10.8746      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6853      1.00000
      2      -3.6750      1.00000
      3      -2.3183      1.00000
      4      -1.9538      1.00000
      5      -1.0429      1.00000
      6      -0.5296      1.00000
      7       0.5959      1.00000
      8       2.1826      1.00000
      9       2.5836      1.00001
     10       4.6680     -0.00000
     11       4.8767     -0.00000
     12       7.1619     -0.00000
     13       7.6578     -0.00000
     14       9.7889      0.00000
     15       9.9878      0.00000
     16      10.4971      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6853      1.00000
      2      -3.6750      1.00000
      3      -2.3183      1.00000
      4      -1.9538      1.00000
      5      -1.0429      1.00000
      6      -0.5296      1.00000
      7       0.5959      1.00000
      8       2.1826      1.00000
      9       2.5836      1.00001
     10       4.6680     -0.00000
     11       4.8767     -0.00000
     12       7.1619     -0.00000
     13       7.6578     -0.00000
     14       9.7889      0.00000
     15       9.9878      0.00000
     16      10.5073      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6853      1.00000
      2      -3.6750      1.00000
      3      -2.3183      1.00000
      4      -1.9538      1.00000
      5      -1.0429      1.00000
      6      -0.5296      1.00000
      7       0.5959      1.00000
      8       2.1827      1.00000
      9       2.5836      1.00001
     10       4.6680     -0.00000
     11       4.8767     -0.00000
     12       7.1619     -0.00000
     13       7.6578     -0.00000
     14       9.7889      0.00000
     15       9.9872      0.00000
     16      10.5064      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1516      1.00000
      2      -9.1582      1.00000
      3      -7.8019      1.00000
      4      -5.9702      1.00000
      5      -3.4730      1.00000
      6      -0.7547      1.00000
      7       2.5291      1.00000
      8       5.3058     -0.00000
      9       5.9763     -0.00000
     10       8.4871     -0.00000
     11       8.5535     -0.00000
     12      10.9666      0.00000
     13      11.0127      0.00000
     14      11.5594      0.00000
     15      11.7328      0.00000
     16      12.6017      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1516      1.00000
      2      -9.1582      1.00000
      3      -7.8019      1.00000
      4      -5.9702      1.00000
      5      -3.4730      1.00000
      6      -0.7547      1.00000
      7       2.5291      1.00000
      8       5.3058     -0.00000
      9       5.9763     -0.00000
     10       8.4871     -0.00000
     11       8.5535     -0.00000
     12      10.9666      0.00000
     13      11.0127      0.00000
     14      11.5595      0.00000
     15      11.7330      0.00000
     16      12.5754      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1516      1.00000
      2      -9.1582      1.00000
      3      -7.8019      1.00000
      4      -5.9702      1.00000
      5      -3.4730      1.00000
      6      -0.7547      1.00000
      7       2.5291      1.00000
      8       5.3058     -0.00000
      9       5.9763     -0.00000
     10       8.4871     -0.00000
     11       8.5535     -0.00000
     12      10.9666      0.00000
     13      11.0127      0.00000
     14      11.5595      0.00000
     15      11.7335      0.00000
     16      12.5864      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1605      1.00000
      2      -8.1638      1.00000
      3      -6.8025      1.00000
      4      -4.9663      1.00000
      5      -2.4560      1.00000
      6       0.2346      1.00000
      7       3.4534     -0.02658
      8       5.9977     -0.00000
      9       6.7210     -0.00000
     10       7.2802     -0.00000
     11       7.9538     -0.00000
     12       8.9581      0.00000
     13       9.1830      0.00000
     14       9.5908      0.00000
     15       9.8105      0.00000
     16      10.2785      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1605      1.00000
      2      -8.1638      1.00000
      3      -6.8025      1.00000
      4      -4.9663      1.00000
      5      -2.4560      1.00000
      6       0.2346      1.00000
      7       3.4534     -0.02658
      8       5.9977     -0.00000
      9       6.7210     -0.00000
     10       7.2802     -0.00000
     11       7.9538     -0.00000
     12       8.9581      0.00000
     13       9.1830      0.00000
     14       9.5908      0.00000
     15       9.8105      0.00000
     16      10.2788      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1605      1.00000
      2      -8.1638      1.00000
      3      -6.8025      1.00000
      4      -4.9663      1.00000
      5      -2.4560      1.00000
      6       0.2346      1.00000
      7       3.4534     -0.02658
      8       5.9977     -0.00000
      9       6.7210     -0.00000
     10       7.2802     -0.00000
     11       7.9538     -0.00000
     12       8.9581      0.00000
     13       9.1830      0.00000
     14       9.5908      0.00000
     15       9.8105      0.00000
     16      10.2789      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1605      1.00000
      2      -8.1638      1.00000
      3      -6.8025      1.00000
      4      -4.9663      1.00000
      5      -2.4560      1.00000
      6       0.2346      1.00000
      7       3.4534     -0.02658
      8       5.9977     -0.00000
      9       6.7210     -0.00000
     10       7.2802     -0.00000
     11       7.9538     -0.00000
     12       8.9581      0.00000
     13       9.1830      0.00000
     14       9.5908      0.00000
     15       9.8105      0.00000
     16      10.2785      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1605      1.00000
      2      -8.1638      1.00000
      3      -6.8025      1.00000
      4      -4.9663      1.00000
      5      -2.4560      1.00000
      6       0.2346      1.00000
      7       3.4534     -0.02658
      8       5.9977     -0.00000
      9       6.7210     -0.00000
     10       7.2802     -0.00000
     11       7.9538     -0.00000
     12       8.9581      0.00000
     13       9.1830      0.00000
     14       9.5908      0.00000
     15       9.8105      0.00000
     16      10.2791      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1605      1.00000
      2      -8.1638      1.00000
      3      -6.8025      1.00000
      4      -4.9663      1.00000
      5      -2.4560      1.00000
      6       0.2346      1.00000
      7       3.4534     -0.02658
      8       5.9977     -0.00000
      9       6.7210     -0.00000
     10       7.2802     -0.00000
     11       7.9538     -0.00000
     12       8.9581      0.00000
     13       9.1830      0.00000
     14       9.5908      0.00000
     15       9.8105      0.00000
     16      10.2786      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6716      1.00000
      2      -6.6696      1.00000
      3      -5.3015      1.00000
      4      -3.4647      1.00000
      5      -0.9609      1.00000
      6       1.6228      1.00000
      7       3.1749      0.79517
      8       4.2556     -0.00000
      9       5.1567     -0.00000
     10       5.6277     -0.00000
     11       7.1479     -0.00000
     12       7.4980     -0.00000
     13       8.0384     -0.00000
     14       8.4894     -0.00000
     15       9.0554      0.00000
     16       9.6591      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6716      1.00000
      2      -6.6696      1.00000
      3      -5.3015      1.00000
      4      -3.4647      1.00000
      5      -0.9609      1.00000
      6       1.6228      1.00000
      7       3.1749      0.79517
      8       4.2556     -0.00000
      9       5.1567     -0.00000
     10       5.6277     -0.00000
     11       7.1479     -0.00000
     12       7.4980     -0.00000
     13       8.0384     -0.00000
     14       8.4894     -0.00000
     15       9.0554      0.00000
     16       9.6591      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6716      1.00000
      2      -6.6696      1.00000
      3      -5.3015      1.00000
      4      -3.4647      1.00000
      5      -0.9609      1.00000
      6       1.6228      1.00000
      7       3.1749      0.79517
      8       4.2556     -0.00000
      9       5.1567     -0.00000
     10       5.6277     -0.00000
     11       7.1479     -0.00000
     12       7.4980     -0.00000
     13       8.0384     -0.00000
     14       8.4894     -0.00000
     15       9.0554      0.00000
     16       9.6591      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6716      1.00000
      2      -6.6696      1.00000
      3      -5.3015      1.00000
      4      -3.4647      1.00000
      5      -0.9609      1.00000
      6       1.6228      1.00000
      7       3.1749      0.79517
      8       4.2556     -0.00000
      9       5.1567     -0.00000
     10       5.6277     -0.00000
     11       7.1479     -0.00000
     12       7.4980     -0.00000
     13       8.0384     -0.00000
     14       8.4894     -0.00000
     15       9.0554      0.00000
     16       9.6591      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6716      1.00000
      2      -6.6696      1.00000
      3      -5.3015      1.00000
      4      -3.4647      1.00000
      5      -0.9609      1.00000
      6       1.6228      1.00000
      7       3.1749      0.79517
      8       4.2556     -0.00000
      9       5.1567     -0.00000
     10       5.6277     -0.00000
     11       7.1479     -0.00000
     12       7.4980     -0.00000
     13       8.0384     -0.00000
     14       8.4894     -0.00000
     15       9.0554      0.00000
     16       9.6591      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6716      1.00000
      2      -6.6696      1.00000
      3      -5.3015      1.00000
      4      -3.4647      1.00000
      5      -0.9609      1.00000
      6       1.6228      1.00000
      7       3.1749      0.79517
      8       4.2556     -0.00000
      9       5.1567     -0.00000
     10       5.6277     -0.00000
     11       7.1479     -0.00000
     12       7.4980     -0.00000
     13       8.0384     -0.00000
     14       8.4894     -0.00000
     15       9.0554      0.00000
     16       9.6591      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6811      1.00000
      2      -4.6726      1.00000
      3      -3.3025      1.00000
      4      -1.5023      1.00000
      5      -0.2624      1.00000
      6       0.5005      1.00000
      7       1.3508      1.00000
      8       2.4363      1.00000
      9       3.7920     -0.00044
     10       4.0822     -0.00000
     11       6.2561     -0.00000
     12       6.7286     -0.00000
     13       7.7142     -0.00000
     14       8.4658     -0.00000
     15       8.9628      0.00000
     16       9.5829      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6811      1.00000
      2      -4.6726      1.00000
      3      -3.3025      1.00000
      4      -1.5023      1.00000
      5      -0.2624      1.00000
      6       0.5005      1.00000
      7       1.3508      1.00000
      8       2.4363      1.00000
      9       3.7920     -0.00044
     10       4.0822     -0.00000
     11       6.2561     -0.00000
     12       6.7286     -0.00000
     13       7.7142     -0.00000
     14       8.4656     -0.00000
     15       8.9730      0.00000
     16       9.6873      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6811      1.00000
      2      -4.6726      1.00000
      3      -3.3025      1.00000
      4      -1.5023      1.00000
      5      -0.2624      1.00000
      6       0.5005      1.00000
      7       1.3508      1.00000
      8       2.4363      1.00000
      9       3.7920     -0.00044
     10       4.0822     -0.00000
     11       6.2561     -0.00000
     12       6.7286     -0.00000
     13       7.7142     -0.00000
     14       8.4656     -0.00000
     15       8.9625      0.00000
     16       9.3870      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6811      1.00000
      2      -4.6726      1.00000
      3      -3.3025      1.00000
      4      -1.5023      1.00000
      5      -0.2624      1.00000
      6       0.5005      1.00000
      7       1.3508      1.00000
      8       2.4363      1.00000
      9       3.7920     -0.00044
     10       4.0822     -0.00000
     11       6.2561     -0.00000
     12       6.7286     -0.00000
     13       7.7142     -0.00000
     14       8.4656     -0.00000
     15       8.9625      0.00000
     16       9.4081      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6811      1.00000
      2      -4.6726      1.00000
      3      -3.3025      1.00000
      4      -1.5023      1.00000
      5      -0.2624      1.00000
      6       0.5005      1.00000
      7       1.3508      1.00000
      8       2.4363      1.00000
      9       3.7920     -0.00044
     10       4.0822     -0.00000
     11       6.2561     -0.00000
     12       6.7286     -0.00000
     13       7.7142     -0.00000
     14       8.4656     -0.00000
     15       8.9625      0.00000
     16       9.3881      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6811      1.00000
      2      -4.6726      1.00000
      3      -3.3025      1.00000
      4      -1.5023      1.00000
      5      -0.2624      1.00000
      6       0.5005      1.00000
      7       1.3508      1.00000
      8       2.4363      1.00000
      9       3.7920     -0.00044
     10       4.0822     -0.00000
     11       6.2561     -0.00000
     12       6.7286     -0.00000
     13       7.7142     -0.00000
     14       8.4656     -0.00000
     15       8.9625      0.00000
     16       9.3858      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.2013      1.00000
      2      -3.1784      1.00000
      3      -2.1922      1.00000
      4      -2.1837      1.00000
      5      -1.0591      1.00000
      6      -0.6701      1.00000
      7       0.8116      1.00000
      8       1.5719      1.00000
      9       3.5944     -0.01769
     10       3.7495     -0.00118
     11       5.8262     -0.00000
     12       6.2207     -0.00000
     13       7.3720     -0.00000
     14       8.2024     -0.00000
     15       9.0447      0.00000
     16       9.3126      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2013      1.00000
      2      -3.1784      1.00000
      3      -2.1922      1.00000
      4      -2.1837      1.00000
      5      -1.0591      1.00000
      6      -0.6701      1.00000
      7       0.8116      1.00000
      8       1.5719      1.00000
      9       3.5944     -0.01769
     10       3.7495     -0.00118
     11       5.8262     -0.00000
     12       6.2207     -0.00000
     13       7.3720     -0.00000
     14       8.2024     -0.00000
     15       9.0447      0.00000
     16       9.3094      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2013      1.00000
      2      -3.1784      1.00000
      3      -2.1922      1.00000
      4      -2.1837      1.00000
      5      -1.0591      1.00000
      6      -0.6701      1.00000
      7       0.8116      1.00000
      8       1.5719      1.00000
      9       3.5944     -0.01769
     10       3.7495     -0.00118
     11       5.8262     -0.00000
     12       6.2207     -0.00000
     13       7.3720     -0.00000
     14       8.2024     -0.00000
     15       9.0447      0.00000
     16       9.3104      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9198      1.00000
      2      -6.9190      1.00000
      3      -5.5518      1.00000
      4      -3.7146      1.00000
      5      -1.2040      1.00000
      6       1.4333      1.00000
      7       4.3373     -0.00000
      8       5.4581     -0.00000
      9       5.8644     -0.00000
     10       6.5207     -0.00000
     11       6.8400     -0.00000
     12       7.3028     -0.00000
     13       7.7884     -0.00000
     14       7.8906     -0.00000
     15       8.0351     -0.00000
     16       9.4041      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9198      1.00000
      2      -6.9190      1.00000
      3      -5.5518      1.00000
      4      -3.7146      1.00000
      5      -1.2040      1.00000
      6       1.4333      1.00000
      7       4.3373     -0.00000
      8       5.4581     -0.00000
      9       5.8644     -0.00000
     10       6.5207     -0.00000
     11       6.8400     -0.00000
     12       7.3028     -0.00000
     13       7.7884     -0.00000
     14       7.8906     -0.00000
     15       8.0351     -0.00000
     16       9.4419      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9198      1.00000
      2      -6.9190      1.00000
      3      -5.5518      1.00000
      4      -3.7146      1.00000
      5      -1.2040      1.00000
      6       1.4333      1.00000
      7       4.3373     -0.00000
      8       5.4581     -0.00000
      9       5.8644     -0.00000
     10       6.5207     -0.00000
     11       6.8400     -0.00000
     12       7.3028     -0.00000
     13       7.7884     -0.00000
     14       7.8906     -0.00000
     15       8.0351     -0.00000
     16       9.4060      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1782      1.00000
      2      -5.1722      1.00000
      3      -3.8003      1.00000
      4      -1.9780      1.00000
      5       0.4434      1.00000
      6       1.9164      1.00000
      7       2.7948      1.00295
      8       3.5385     -0.03018
      9       4.4566     -0.00000
     10       4.6091     -0.00000
     11       5.5204     -0.00000
     12       6.0657     -0.00000
     13       6.6721     -0.00000
     14       7.1771     -0.00000
     15       8.4534     -0.00000
     16       8.8290      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1782      1.00000
      2      -5.1722      1.00000
      3      -3.8003      1.00000
      4      -1.9780      1.00000
      5       0.4434      1.00000
      6       1.9164      1.00000
      7       2.7948      1.00295
      8       3.5385     -0.03018
      9       4.4566     -0.00000
     10       4.6091     -0.00000
     11       5.5204     -0.00000
     12       6.0657     -0.00000
     13       6.6721     -0.00000
     14       7.1771     -0.00000
     15       8.4525     -0.00000
     16       8.8263      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1782      1.00000
      2      -5.1722      1.00000
      3      -3.8003      1.00000
      4      -1.9780      1.00000
      5       0.4434      1.00000
      6       1.9164      1.00000
      7       2.7948      1.00295
      8       3.5385     -0.03018
      9       4.4566     -0.00000
     10       4.6091     -0.00000
     11       5.5204     -0.00000
     12       6.0657     -0.00000
     13       6.6721     -0.00000
     14       7.1771     -0.00000
     15       8.4512     -0.00000
     16       8.8199      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1782      1.00000
      2      -5.1722      1.00000
      3      -3.8003      1.00000
      4      -1.9780      1.00000
      5       0.4434      1.00000
      6       1.9164      1.00000
      7       2.7948      1.00295
      8       3.5385     -0.03018
      9       4.4566     -0.00000
     10       4.6091     -0.00000
     11       5.5204     -0.00000
     12       6.0657     -0.00000
     13       6.6721     -0.00000
     14       7.1771     -0.00000
     15       8.4506     -0.00000
     16       8.8223      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1782      1.00000
      2      -5.1722      1.00000
      3      -3.8003      1.00000
      4      -1.9780      1.00000
      5       0.4434      1.00000
      6       1.9164      1.00000
      7       2.7948      1.00295
      8       3.5385     -0.03018
      9       4.4566     -0.00000
     10       4.6091     -0.00000
     11       5.5204     -0.00000
     12       6.0657     -0.00000
     13       6.6721     -0.00000
     14       7.1771     -0.00000
     15       8.4516     -0.00000
     16       8.8316      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1782      1.00000
      2      -5.1722      1.00000
      3      -3.8003      1.00000
      4      -1.9780      1.00000
      5       0.4434      1.00000
      6       1.9164      1.00000
      7       2.7948      1.00295
      8       3.5385     -0.03018
      9       4.4566     -0.00000
     10       4.6091     -0.00000
     11       5.5204     -0.00000
     12       6.0657     -0.00000
     13       6.6721     -0.00000
     14       7.1771     -0.00000
     15       8.4827     -0.00000
     16       8.8834      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9327      1.00000
      2      -2.9270      1.00000
      3      -1.5761      1.00000
      4      -1.2011      1.00000
      5      -0.3108      1.00000
      6       0.1885      1.00000
      7       1.3224      1.00000
      8       2.8094      1.00391
      9       3.1732      0.80122
     10       4.0825     -0.00000
     11       4.8502     -0.00000
     12       5.6141     -0.00000
     13       5.9083     -0.00000
     14       6.8003     -0.00000
     15       7.9192     -0.00000
     16       8.2739     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9327      1.00000
      2      -2.9270      1.00000
      3      -1.5761      1.00000
      4      -1.2011      1.00000
      5      -0.3108      1.00000
      6       0.1885      1.00000
      7       1.3224      1.00000
      8       2.8094      1.00391
      9       3.1732      0.80122
     10       4.0825     -0.00000
     11       4.8502     -0.00000
     12       5.6141     -0.00000
     13       5.9083     -0.00000
     14       6.8003     -0.00000
     15       7.9191     -0.00000
     16       8.3296     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9327      1.00000
      2      -2.9270      1.00000
      3      -1.5761      1.00000
      4      -1.2011      1.00000
      5      -0.3108      1.00000
      6       0.1885      1.00000
      7       1.3224      1.00000
      8       2.8094      1.00391
      9       3.1732      0.80124
     10       4.0825     -0.00000
     11       4.8502     -0.00000
     12       5.6141     -0.00000
     13       5.9083     -0.00000
     14       6.8003     -0.00000
     15       7.9190     -0.00000
     16       8.3686     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9327      1.00000
      2      -2.9270      1.00000
      3      -1.5761      1.00000
      4      -1.2011      1.00000
      5      -0.3108      1.00000
      6       0.1885      1.00000
      7       1.3224      1.00000
      8       2.8094      1.00391
      9       3.1732      0.80122
     10       4.0825     -0.00000
     11       4.8502     -0.00000
     12       5.6141     -0.00000
     13       5.9083     -0.00000
     14       6.8003     -0.00000
     15       7.9190     -0.00000
     16       8.2938     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9327      1.00000
      2      -2.9270      1.00000
      3      -1.5761      1.00000
      4      -1.2011      1.00000
      5      -0.3108      1.00000
      6       0.1885      1.00000
      7       1.3224      1.00000
      8       2.8094      1.00391
      9       3.1732      0.80123
     10       4.0825     -0.00000
     11       4.8502     -0.00000
     12       5.6141     -0.00000
     13       5.9083     -0.00000
     14       6.8003     -0.00000
     15       7.9191     -0.00000
     16       8.2690     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9327      1.00000
      2      -2.9270      1.00000
      3      -1.5761      1.00000
      4      -1.2011      1.00000
      5      -0.3108      1.00000
      6       0.1885      1.00000
      7       1.3224      1.00000
      8       2.8094      1.00391
      9       3.1732      0.80123
     10       4.0825     -0.00000
     11       4.8502     -0.00000
     12       5.6141     -0.00000
     13       5.9083     -0.00000
     14       6.8003     -0.00000
     15       7.9192     -0.00000
     16       8.3949     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1804      1.00000
      2      -3.1750      1.00000
      3      -1.8119      1.00000
      4      -0.0693      1.00000
      5       1.2086      1.00000
      6       1.2221      1.00000
      7       1.7912      1.00000
      8       2.2011      1.00000
      9       2.9431      1.02602
     10       3.4598     -0.02937
     11       4.2178     -0.00000
     12       5.3038     -0.00000
     13       5.3463     -0.00000
     14       6.0077     -0.00000
     15       7.8766     -0.00000
     16       7.9200     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1804      1.00000
      2      -3.1750      1.00000
      3      -1.8119      1.00000
      4      -0.0693      1.00000
      5       1.2086      1.00000
      6       1.2221      1.00000
      7       1.7912      1.00000
      8       2.2011      1.00000
      9       2.9431      1.02602
     10       3.4598     -0.02937
     11       4.2178     -0.00000
     12       5.3038     -0.00000
     13       5.3463     -0.00000
     14       6.0077     -0.00000
     15       7.8765     -0.00000
     16       7.9161     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1804      1.00000
      2      -3.1750      1.00000
      3      -1.8119      1.00000
      4      -0.0693      1.00000
      5       1.2086      1.00000
      6       1.2221      1.00000
      7       1.7912      1.00000
      8       2.2011      1.00000
      9       2.9431      1.02602
     10       3.4598     -0.02937
     11       4.2178     -0.00000
     12       5.3038     -0.00000
     13       5.3463     -0.00000
     14       6.0077     -0.00000
     15       7.8790     -0.00000
     16       7.9163     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.7007      1.00000
      2      -1.6745      1.00000
      3      -0.7317      1.00000
      4      -0.6808      1.00000
      5       0.3920      1.00000
      6       0.7534      1.00000
      7       1.0142      1.00000
      8       1.7988      1.00000
      9       2.3235      1.00000
     10       2.5879      1.00001
     11       3.9139     -0.00001
     12       5.1978     -0.00000
     13       5.4481     -0.00000
     14       5.6000     -0.00000
     15       7.3042     -0.00000
     16       7.6342     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7007      1.00000
      2      -1.6745      1.00000
      3      -0.7317      1.00000
      4      -0.6808      1.00000
      5       0.3920      1.00000
      6       0.7534      1.00000
      7       1.0142      1.00000
      8       1.7988      1.00000
      9       2.3235      1.00000
     10       2.5879      1.00001
     11       3.9139     -0.00001
     12       5.1978     -0.00000
     13       5.4481     -0.00000
     14       5.6000     -0.00000
     15       7.3043     -0.00000
     16       7.6675     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7007      1.00000
      2      -1.6745      1.00000
      3      -0.7317      1.00000
      4      -0.6808      1.00000
      5       0.3920      1.00000
      6       0.7534      1.00000
      7       1.0142      1.00000
      8       1.7988      1.00000
      9       2.3235      1.00000
     10       2.5879      1.00001
     11       3.9139     -0.00001
     12       5.1977     -0.00000
     13       5.4481     -0.00000
     14       5.6000     -0.00000
     15       7.3042     -0.00000
     16       7.6503     -0.00000
 Fermi energy:         3.2504650162

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.8946      1.00000
      2      -9.9034      1.00000
      3      -8.5509      1.00000
      4      -6.7239      1.00000
      5      -4.2414      1.00000
      6      -1.5053      1.00000
      7       1.7796      1.00000
      8       4.6618     -0.00000
      9       5.3566     -0.00000
     10       7.9087     -0.00000
     11       8.0042     -0.00000
     12      11.8856      0.00000
     13      12.2064      0.00000
     14      16.0507      0.00000
     15      16.0684      0.00000
     16      16.1783      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.6470      1.00000
      2      -9.6550      1.00000
      3      -8.3012      1.00000
      4      -6.4725      1.00000
      5      -3.9848      1.00000
      6      -1.2546      1.00000
      7       2.0337      1.00000
      8       4.8800     -0.00000
      9       5.5643     -0.00000
     10       8.1081     -0.00000
     11       8.1999     -0.00000
     12      12.0235      0.00000
     13      12.3016      0.00000
     14      12.8234      0.00000
     15      13.6322      0.00000
     16      14.1935      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6470      1.00000
      2      -9.6550      1.00000
      3      -8.3012      1.00000
      4      -6.4725      1.00000
      5      -3.9848      1.00000
      6      -1.2546      1.00000
      7       2.0337      1.00000
      8       4.8800     -0.00000
      9       5.5643     -0.00000
     10       8.1081     -0.00000
     11       8.1999     -0.00000
     12      12.0235      0.00000
     13      12.3016      0.00000
     14      12.8234      0.00000
     15      13.6322      0.00000
     16      14.1692      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6470      1.00000
      2      -9.6550      1.00000
      3      -8.3012      1.00000
      4      -6.4725      1.00000
      5      -3.9848      1.00000
      6      -1.2546      1.00000
      7       2.0337      1.00000
      8       4.8800     -0.00000
      9       5.5643     -0.00000
     10       8.1081     -0.00000
     11       8.1999     -0.00000
     12      12.0235      0.00000
     13      12.3016      0.00000
     14      12.8234      0.00000
     15      13.6322      0.00000
     16      14.1743      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.9039      1.00000
      2      -8.9097      1.00000
      3      -7.5521      1.00000
      4      -5.7191      1.00000
      5      -3.2178      1.00000
      6      -0.5060      1.00000
      7       2.7685      1.00172
      8       5.5058     -0.00000
      9       6.1780     -0.00000
     10       8.3817     -0.00000
     11       8.7446      0.00000
     12       9.2792      0.00000
     13       9.7562      0.00000
     14      10.8306      0.00000
     15      12.2686      0.00000
     16      12.6282      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9039      1.00000
      2      -8.9097      1.00000
      3      -7.5521      1.00000
      4      -5.7191      1.00000
      5      -3.2178      1.00000
      6      -0.5060      1.00000
      7       2.7685      1.00172
      8       5.5058     -0.00000
      9       6.1780     -0.00000
     10       8.3817     -0.00000
     11       8.7446      0.00000
     12       9.2792      0.00000
     13       9.7562      0.00000
     14      10.8306      0.00000
     15      12.2676      0.00000
     16      12.6246      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.9039      1.00000
      2      -8.9097      1.00000
      3      -7.5521      1.00000
      4      -5.7191      1.00000
      5      -3.2178      1.00000
      6      -0.5060      1.00000
      7       2.7685      1.00172
      8       5.5058     -0.00000
      9       6.1780     -0.00000
     10       8.3817     -0.00000
     11       8.7446      0.00000
     12       9.2792      0.00000
     13       9.7562      0.00000
     14      10.8306      0.00000
     15      12.2677      0.00000
     16      12.6244      0.00000

 k-point     8 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1      -8.6646      1.00000
      2      -7.6661      1.00000
      3      -6.3023      1.00000
      4      -4.4648      1.00000
      5      -1.9521      1.00000
      6       0.7160      1.00000
      7       3.7655     -0.00082
      8       5.0187     -0.00000
      9       6.0051     -0.00000
     10       6.7061     -0.00000
     11       7.1862     -0.00000
     12       7.3431     -0.00000
     13       8.7907      0.00000
     14       9.7205      0.00000
     15       9.9656      0.00000
     16      10.8770      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6646      1.00000
      2      -7.6661      1.00000
      3      -6.3023      1.00000
      4      -4.4648      1.00000
      5      -1.9521      1.00000
      6       0.7160      1.00000
      7       3.7655     -0.00082
      8       5.0187     -0.00000
      9       6.0051     -0.00000
     10       6.7061     -0.00000
     11       7.1862     -0.00000
     12       7.3431     -0.00000
     13       8.7907      0.00000
     14       9.7205      0.00000
     15       9.9656      0.00000
     16      10.8770      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.6646      1.00000
      2      -7.6661      1.00000
      3      -6.3023      1.00000
      4      -4.4648      1.00000
      5      -1.9521      1.00000
      6       0.7160      1.00000
      7       3.7655     -0.00082
      8       5.0187     -0.00000
      9       6.0051     -0.00000
     10       6.7061     -0.00000
     11       7.1862     -0.00000
     12       7.3431     -0.00000
     13       8.7907      0.00000
     14       9.7205      0.00000
     15       9.9656      0.00000
     16      10.8770      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.9263      1.00000
      2      -5.9211      1.00000
      3      -4.5508      1.00000
      4      -2.7193      1.00000
      5      -0.2709      1.00000
      6       1.1887      1.00000
      7       2.1186      1.00000
      8       2.8820      1.01289
      9       3.7967     -0.00039
     10       5.4571     -0.00000
     11       5.7282     -0.00000
     12       7.7300     -0.00000
     13       8.1948     -0.00000
     14       8.6825     -0.00000
     15       9.9666      0.00000
     16      10.8734      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9263      1.00000
      2      -5.9211      1.00000
      3      -4.5508      1.00000
      4      -2.7193      1.00000
      5      -0.2709      1.00000
      6       1.1887      1.00000
      7       2.1186      1.00000
      8       2.8820      1.01289
      9       3.7967     -0.00039
     10       5.4571     -0.00000
     11       5.7282     -0.00000
     12       7.7300     -0.00000
     13       8.1948     -0.00000
     14       8.6825     -0.00000
     15       9.9666      0.00000
     16      10.8945      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.9263      1.00000
      2      -5.9211      1.00000
      3      -4.5508      1.00000
      4      -2.7193      1.00000
      5      -0.2709      1.00000
      6       1.1887      1.00000
      7       2.1186      1.00000
      8       2.8820      1.01289
      9       3.7967     -0.00039
     10       5.4571     -0.00000
     11       5.7282     -0.00000
     12       7.7300     -0.00000
     13       8.1948     -0.00000
     14       8.6825     -0.00000
     15       9.9666      0.00000
     16      10.9351      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -4.6853      1.00000
      2      -3.6750      1.00000
      3      -2.3183      1.00000
      4      -1.9538      1.00000
      5      -1.0429      1.00000
      6      -0.5296      1.00000
      7       0.5959      1.00000
      8       2.1826      1.00000
      9       2.5836      1.00001
     10       4.6680     -0.00000
     11       4.8767     -0.00000
     12       7.1619     -0.00000
     13       7.6578     -0.00000
     14       9.7889      0.00000
     15       9.9882      0.00000
     16      10.4970      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6853      1.00000
      2      -3.6750      1.00000
      3      -2.3183      1.00000
      4      -1.9538      1.00000
      5      -1.0429      1.00000
      6      -0.5296      1.00000
      7       0.5959      1.00000
      8       2.1827      1.00000
      9       2.5836      1.00001
     10       4.6680     -0.00000
     11       4.8767     -0.00000
     12       7.1619     -0.00000
     13       7.6578     -0.00000
     14       9.7893      0.00000
     15       9.9890      0.00000
     16      10.4284      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6853      1.00000
      2      -3.6750      1.00000
      3      -2.3183      1.00000
      4      -1.9538      1.00000
      5      -1.0429      1.00000
      6      -0.5296      1.00000
      7       0.5959      1.00000
      8       2.1826      1.00000
      9       2.5836      1.00001
     10       4.6680     -0.00000
     11       4.8767     -0.00000
     12       7.1619     -0.00000
     13       7.6578     -0.00000
     14       9.7889      0.00000
     15       9.9875      0.00000
     16      10.5011      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1516      1.00000
      2      -9.1582      1.00000
      3      -7.8019      1.00000
      4      -5.9702      1.00000
      5      -3.4730      1.00000
      6      -0.7547      1.00000
      7       2.5291      1.00000
      8       5.3058     -0.00000
      9       5.9763     -0.00000
     10       8.4871     -0.00000
     11       8.5535     -0.00000
     12      10.9666      0.00000
     13      11.0127      0.00000
     14      11.5595      0.00000
     15      11.7330      0.00000
     16      12.5753      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.1516      1.00000
      2      -9.1582      1.00000
      3      -7.8019      1.00000
      4      -5.9702      1.00000
      5      -3.4730      1.00000
      6      -0.7547      1.00000
      7       2.5291      1.00000
      8       5.3058     -0.00000
      9       5.9763     -0.00000
     10       8.4871     -0.00000
     11       8.5535     -0.00000
     12      10.9666      0.00000
     13      11.0127      0.00000
     14      11.5595      0.00000
     15      11.7329      0.00000
     16      12.5841      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.1516      1.00000
      2      -9.1582      1.00000
      3      -7.8019      1.00000
      4      -5.9702      1.00000
      5      -3.4730      1.00000
      6      -0.7547      1.00000
      7       2.5291      1.00000
      8       5.3058     -0.00000
      9       5.9763     -0.00000
     10       8.4871     -0.00000
     11       8.5535     -0.00000
     12      10.9666      0.00000
     13      11.0127      0.00000
     14      11.5595      0.00000
     15      11.7329      0.00000
     16      12.5616      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1605      1.00000
      2      -8.1638      1.00000
      3      -6.8025      1.00000
      4      -4.9663      1.00000
      5      -2.4560      1.00000
      6       0.2346      1.00000
      7       3.4534     -0.02658
      8       5.9977     -0.00000
      9       6.7210     -0.00000
     10       7.2802     -0.00000
     11       7.9538     -0.00000
     12       8.9581      0.00000
     13       9.1830      0.00000
     14       9.5908      0.00000
     15       9.8105      0.00000
     16      10.2804      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1605      1.00000
      2      -8.1638      1.00000
      3      -6.8025      1.00000
      4      -4.9663      1.00000
      5      -2.4560      1.00000
      6       0.2346      1.00000
      7       3.4534     -0.02658
      8       5.9977     -0.00000
      9       6.7210     -0.00000
     10       7.2802     -0.00000
     11       7.9538     -0.00000
     12       8.9581      0.00000
     13       9.1830      0.00000
     14       9.5908      0.00000
     15       9.8105      0.00000
     16      10.2804      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1605      1.00000
      2      -8.1638      1.00000
      3      -6.8025      1.00000
      4      -4.9663      1.00000
      5      -2.4560      1.00000
      6       0.2346      1.00000
      7       3.4534     -0.02658
      8       5.9977     -0.00000
      9       6.7210     -0.00000
     10       7.2802     -0.00000
     11       7.9538     -0.00000
     12       8.9581      0.00000
     13       9.1830      0.00000
     14       9.5908      0.00000
     15       9.8105      0.00000
     16      10.2791      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.1605      1.00000
      2      -8.1638      1.00000
      3      -6.8025      1.00000
      4      -4.9663      1.00000
      5      -2.4560      1.00000
      6       0.2346      1.00000
      7       3.4534     -0.02658
      8       5.9977     -0.00000
      9       6.7210     -0.00000
     10       7.2802     -0.00000
     11       7.9538     -0.00000
     12       8.9581      0.00000
     13       9.1830      0.00000
     14       9.5908      0.00000
     15       9.8105      0.00000
     16      10.2787      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1605      1.00000
      2      -8.1638      1.00000
      3      -6.8025      1.00000
      4      -4.9663      1.00000
      5      -2.4560      1.00000
      6       0.2346      1.00000
      7       3.4534     -0.02658
      8       5.9977     -0.00000
      9       6.7210     -0.00000
     10       7.2802     -0.00000
     11       7.9538     -0.00000
     12       8.9581      0.00000
     13       9.1830      0.00000
     14       9.5908      0.00000
     15       9.8105      0.00000
     16      10.2786      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.1605      1.00000
      2      -8.1638      1.00000
      3      -6.8025      1.00000
      4      -4.9663      1.00000
      5      -2.4560      1.00000
      6       0.2346      1.00000
      7       3.4534     -0.02658
      8       5.9977     -0.00000
      9       6.7210     -0.00000
     10       7.2802     -0.00000
     11       7.9538     -0.00000
     12       8.9581      0.00000
     13       9.1830      0.00000
     14       9.5908      0.00000
     15       9.8105      0.00000
     16      10.2788      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6716      1.00000
      2      -6.6696      1.00000
      3      -5.3015      1.00000
      4      -3.4647      1.00000
      5      -0.9609      1.00000
      6       1.6228      1.00000
      7       3.1749      0.79517
      8       4.2556     -0.00000
      9       5.1567     -0.00000
     10       5.6277     -0.00000
     11       7.1479     -0.00000
     12       7.4980     -0.00000
     13       8.0384     -0.00000
     14       8.4894     -0.00000
     15       9.0554      0.00000
     16       9.6591      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6716      1.00000
      2      -6.6696      1.00000
      3      -5.3015      1.00000
      4      -3.4647      1.00000
      5      -0.9609      1.00000
      6       1.6228      1.00000
      7       3.1749      0.79517
      8       4.2556     -0.00000
      9       5.1567     -0.00000
     10       5.6277     -0.00000
     11       7.1479     -0.00000
     12       7.4980     -0.00000
     13       8.0384     -0.00000
     14       8.4894     -0.00000
     15       9.0554      0.00000
     16       9.6593      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6716      1.00000
      2      -6.6696      1.00000
      3      -5.3015      1.00000
      4      -3.4647      1.00000
      5      -0.9609      1.00000
      6       1.6228      1.00000
      7       3.1749      0.79517
      8       4.2556     -0.00000
      9       5.1567     -0.00000
     10       5.6277     -0.00000
     11       7.1479     -0.00000
     12       7.4980     -0.00000
     13       8.0384     -0.00000
     14       8.4894     -0.00000
     15       9.0554      0.00000
     16       9.6591      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -7.6716      1.00000
      2      -6.6696      1.00000
      3      -5.3015      1.00000
      4      -3.4647      1.00000
      5      -0.9609      1.00000
      6       1.6228      1.00000
      7       3.1749      0.79517
      8       4.2556     -0.00000
      9       5.1567     -0.00000
     10       5.6277     -0.00000
     11       7.1479     -0.00000
     12       7.4980     -0.00000
     13       8.0384     -0.00000
     14       8.4894     -0.00000
     15       9.0554      0.00000
     16       9.6591      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.6716      1.00000
      2      -6.6696      1.00000
      3      -5.3015      1.00000
      4      -3.4647      1.00000
      5      -0.9609      1.00000
      6       1.6228      1.00000
      7       3.1749      0.79517
      8       4.2556     -0.00000
      9       5.1567     -0.00000
     10       5.6277     -0.00000
     11       7.1479     -0.00000
     12       7.4980     -0.00000
     13       8.0384     -0.00000
     14       8.4894     -0.00000
     15       9.0554      0.00000
     16       9.6591      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -7.6716      1.00000
      2      -6.6696      1.00000
      3      -5.3015      1.00000
      4      -3.4647      1.00000
      5      -0.9609      1.00000
      6       1.6228      1.00000
      7       3.1749      0.79517
      8       4.2556     -0.00000
      9       5.1567     -0.00000
     10       5.6277     -0.00000
     11       7.1479     -0.00000
     12       7.4980     -0.00000
     13       8.0384     -0.00000
     14       8.4894     -0.00000
     15       9.0554      0.00000
     16       9.6593      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6811      1.00000
      2      -4.6726      1.00000
      3      -3.3025      1.00000
      4      -1.5023      1.00000
      5      -0.2624      1.00000
      6       0.5005      1.00000
      7       1.3508      1.00000
      8       2.4363      1.00000
      9       3.7920     -0.00044
     10       4.0822     -0.00000
     11       6.2561     -0.00000
     12       6.7286     -0.00000
     13       7.7142     -0.00000
     14       8.4656     -0.00000
     15       8.9625      0.00000
     16       9.3922      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6811      1.00000
      2      -4.6726      1.00000
      3      -3.3025      1.00000
      4      -1.5023      1.00000
      5      -0.2624      1.00000
      6       0.5005      1.00000
      7       1.3508      1.00000
      8       2.4363      1.00000
      9       3.7920     -0.00044
     10       4.0822     -0.00000
     11       6.2561     -0.00000
     12       6.7286     -0.00000
     13       7.7142     -0.00000
     14       8.4656     -0.00000
     15       8.9628      0.00000
     16       9.6208      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6811      1.00000
      2      -4.6726      1.00000
      3      -3.3025      1.00000
      4      -1.5023      1.00000
      5      -0.2624      1.00000
      6       0.5005      1.00000
      7       1.3508      1.00000
      8       2.4363      1.00000
      9       3.7920     -0.00044
     10       4.0822     -0.00000
     11       6.2561     -0.00000
     12       6.7286     -0.00000
     13       7.7142     -0.00000
     14       8.4656     -0.00000
     15       8.9625      0.00000
     16       9.3866      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -5.6811      1.00000
      2      -4.6726      1.00000
      3      -3.3025      1.00000
      4      -1.5023      1.00000
      5      -0.2624      1.00000
      6       0.5005      1.00000
      7       1.3508      1.00000
      8       2.4363      1.00000
      9       3.7920     -0.00044
     10       4.0822     -0.00000
     11       6.2561     -0.00000
     12       6.7286     -0.00000
     13       7.7142     -0.00000
     14       8.4656     -0.00000
     15       8.9625      0.00000
     16       9.3858      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.6811      1.00000
      2      -4.6726      1.00000
      3      -3.3025      1.00000
      4      -1.5023      1.00000
      5      -0.2624      1.00000
      6       0.5005      1.00000
      7       1.3508      1.00000
      8       2.4363      1.00000
      9       3.7920     -0.00044
     10       4.0822     -0.00000
     11       6.2561     -0.00000
     12       6.7286     -0.00000
     13       7.7142     -0.00000
     14       8.4656     -0.00000
     15       8.9625      0.00000
     16       9.3898      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -5.6811      1.00000
      2      -4.6726      1.00000
      3      -3.3025      1.00000
      4      -1.5023      1.00000
      5      -0.2624      1.00000
      6       0.5005      1.00000
      7       1.3508      1.00000
      8       2.4363      1.00000
      9       3.7920     -0.00044
     10       4.0822     -0.00000
     11       6.2561     -0.00000
     12       6.7286     -0.00000
     13       7.7142     -0.00000
     14       8.4656     -0.00000
     15       8.9625      0.00000
     16       9.5513      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.2013      1.00000
      2      -3.1784      1.00000
      3      -2.1922      1.00000
      4      -2.1837      1.00000
      5      -1.0591      1.00000
      6      -0.6702      1.00000
      7       0.8116      1.00000
      8       1.5719      1.00000
      9       3.5944     -0.01769
     10       3.7495     -0.00118
     11       5.8262     -0.00000
     12       6.2207     -0.00000
     13       7.3720     -0.00000
     14       8.2024     -0.00000
     15       9.0447      0.00000
     16       9.3096      0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2013      1.00000
      2      -3.1784      1.00000
      3      -2.1922      1.00000
      4      -2.1837      1.00000
      5      -1.0591      1.00000
      6      -0.6701      1.00000
      7       0.8116      1.00000
      8       1.5719      1.00000
      9       3.5944     -0.01769
     10       3.7495     -0.00118
     11       5.8262     -0.00000
     12       6.2207     -0.00000
     13       7.3720     -0.00000
     14       8.2024     -0.00000
     15       9.0447      0.00000
     16       9.3096      0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.2013      1.00000
      2      -3.1784      1.00000
      3      -2.1922      1.00000
      4      -2.1837      1.00000
      5      -1.0591      1.00000
      6      -0.6702      1.00000
      7       0.8116      1.00000
      8       1.5719      1.00000
      9       3.5944     -0.01769
     10       3.7495     -0.00118
     11       5.8262     -0.00000
     12       6.2207     -0.00000
     13       7.3720     -0.00000
     14       8.2024     -0.00000
     15       9.0447      0.00000
     16       9.3093      0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9198      1.00000
      2      -6.9190      1.00000
      3      -5.5518      1.00000
      4      -3.7146      1.00000
      5      -1.2040      1.00000
      6       1.4333      1.00000
      7       4.3373     -0.00000
      8       5.4581     -0.00000
      9       5.8644     -0.00000
     10       6.5207     -0.00000
     11       6.8400     -0.00000
     12       7.3028     -0.00000
     13       7.7884     -0.00000
     14       7.8906     -0.00000
     15       8.0351     -0.00000
     16       9.5414      0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.9198      1.00000
      2      -6.9190      1.00000
      3      -5.5518      1.00000
      4      -3.7146      1.00000
      5      -1.2040      1.00000
      6       1.4333      1.00000
      7       4.3373     -0.00000
      8       5.4581     -0.00000
      9       5.8644     -0.00000
     10       6.5207     -0.00000
     11       6.8400     -0.00000
     12       7.3028     -0.00000
     13       7.7884     -0.00000
     14       7.8906     -0.00000
     15       8.0351     -0.00000
     16       9.5397      0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -7.9198      1.00000
      2      -6.9190      1.00000
      3      -5.5518      1.00000
      4      -3.7146      1.00000
      5      -1.2040      1.00000
      6       1.4333      1.00000
      7       4.3373     -0.00000
      8       5.4581     -0.00000
      9       5.8644     -0.00000
     10       6.5207     -0.00000
     11       6.8400     -0.00000
     12       7.3028     -0.00000
     13       7.7884     -0.00000
     14       7.8906     -0.00000
     15       8.0351     -0.00000
     16       9.4083      0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1782      1.00000
      2      -5.1722      1.00000
      3      -3.8003      1.00000
      4      -1.9780      1.00000
      5       0.4434      1.00000
      6       1.9164      1.00000
      7       2.7948      1.00295
      8       3.5385     -0.03018
      9       4.4566     -0.00000
     10       4.6091     -0.00000
     11       5.5204     -0.00000
     12       6.0657     -0.00000
     13       6.6721     -0.00000
     14       7.1771     -0.00000
     15       8.4512     -0.00000
     16       8.8224      0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1782      1.00000
      2      -5.1722      1.00000
      3      -3.8003      1.00000
      4      -1.9780      1.00000
      5       0.4434      1.00000
      6       1.9164      1.00000
      7       2.7948      1.00295
      8       3.5385     -0.03018
      9       4.4566     -0.00000
     10       4.6091     -0.00000
     11       5.5204     -0.00000
     12       6.0657     -0.00000
     13       6.6721     -0.00000
     14       7.1771     -0.00000
     15       8.4577     -0.00000
     16       8.8405      0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1782      1.00000
      2      -5.1722      1.00000
      3      -3.8003      1.00000
      4      -1.9780      1.00000
      5       0.4434      1.00000
      6       1.9164      1.00000
      7       2.7948      1.00295
      8       3.5385     -0.03018
      9       4.4566     -0.00000
     10       4.6091     -0.00000
     11       5.5204     -0.00000
     12       6.0657     -0.00000
     13       6.6721     -0.00000
     14       7.1771     -0.00000
     15       8.4560     -0.00000
     16       8.8434      0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.1782      1.00000
      2      -5.1722      1.00000
      3      -3.8003      1.00000
      4      -1.9780      1.00000
      5       0.4434      1.00000
      6       1.9164      1.00000
      7       2.7948      1.00295
      8       3.5385     -0.03018
      9       4.4566     -0.00000
     10       4.6091     -0.00000
     11       5.5204     -0.00000
     12       6.0657     -0.00000
     13       6.6721     -0.00000
     14       7.1771     -0.00000
     15       8.4511     -0.00000
     16       8.8215      0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1782      1.00000
      2      -5.1722      1.00000
      3      -3.8003      1.00000
      4      -1.9780      1.00000
      5       0.4434      1.00000
      6       1.9164      1.00000
      7       2.7948      1.00295
      8       3.5385     -0.03018
      9       4.4566     -0.00000
     10       4.6091     -0.00000
     11       5.5204     -0.00000
     12       6.0657     -0.00000
     13       6.6721     -0.00000
     14       7.1771     -0.00000
     15       8.4517     -0.00000
     16       8.9171      0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.1782      1.00000
      2      -5.1722      1.00000
      3      -3.8003      1.00000
      4      -1.9780      1.00000
      5       0.4434      1.00000
      6       1.9164      1.00000
      7       2.7948      1.00295
      8       3.5385     -0.03018
      9       4.4566     -0.00000
     10       4.6091     -0.00000
     11       5.5204     -0.00000
     12       6.0657     -0.00000
     13       6.6721     -0.00000
     14       7.1771     -0.00000
     15       8.4513     -0.00000
     16       8.8219      0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9327      1.00000
      2      -2.9270      1.00000
      3      -1.5761      1.00000
      4      -1.2011      1.00000
      5      -0.3108      1.00000
      6       0.1885      1.00000
      7       1.3224      1.00000
      8       2.8094      1.00391
      9       3.1732      0.80124
     10       4.0825     -0.00000
     11       4.8502     -0.00000
     12       5.6141     -0.00000
     13       5.9083     -0.00000
     14       6.8003     -0.00000
     15       7.9190     -0.00000
     16       8.2741     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9327      1.00000
      2      -2.9270      1.00000
      3      -1.5761      1.00000
      4      -1.2011      1.00000
      5      -0.3108      1.00000
      6       0.1885      1.00000
      7       1.3224      1.00000
      8       2.8094      1.00391
      9       3.1732      0.80125
     10       4.0825     -0.00000
     11       4.8502     -0.00000
     12       5.6141     -0.00000
     13       5.9083     -0.00000
     14       6.8003     -0.00000
     15       7.9190     -0.00000
     16       8.2913     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9327      1.00000
      2      -2.9270      1.00000
      3      -1.5761      1.00000
      4      -1.2011      1.00000
      5      -0.3108      1.00000
      6       0.1885      1.00000
      7       1.3224      1.00000
      8       2.8094      1.00391
      9       3.1732      0.80123
     10       4.0825     -0.00000
     11       4.8502     -0.00000
     12       5.6142     -0.00000
     13       5.9083     -0.00000
     14       6.8003     -0.00000
     15       7.9190     -0.00000
     16       8.2726     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -3.9327      1.00000
      2      -2.9270      1.00000
      3      -1.5761      1.00000
      4      -1.2011      1.00000
      5      -0.3108      1.00000
      6       0.1885      1.00000
      7       1.3224      1.00000
      8       2.8094      1.00391
      9       3.1732      0.80124
     10       4.0825     -0.00000
     11       4.8502     -0.00000
     12       5.6141     -0.00000
     13       5.9083     -0.00000
     14       6.8003     -0.00000
     15       7.9191     -0.00000
     16       8.4082     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.9327      1.00000
      2      -2.9270      1.00000
      3      -1.5761      1.00000
      4      -1.2011      1.00000
      5      -0.3108      1.00000
      6       0.1885      1.00000
      7       1.3224      1.00000
      8       2.8094      1.00391
      9       3.1732      0.80123
     10       4.0825     -0.00000
     11       4.8502     -0.00000
     12       5.6142     -0.00000
     13       5.9083     -0.00000
     14       6.8003     -0.00000
     15       7.9190     -0.00000
     16       8.3317     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -3.9327      1.00000
      2      -2.9270      1.00000
      3      -1.5761      1.00000
      4      -1.2011      1.00000
      5      -0.3108      1.00000
      6       0.1885      1.00000
      7       1.3224      1.00000
      8       2.8094      1.00391
      9       3.1732      0.80125
     10       4.0825     -0.00000
     11       4.8502     -0.00000
     12       5.6141     -0.00000
     13       5.9083     -0.00000
     14       6.8003     -0.00000
     15       7.9201     -0.00000
     16       8.2967     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1804      1.00000
      2      -3.1750      1.00000
      3      -1.8119      1.00000
      4      -0.0693      1.00000
      5       1.2086      1.00000
      6       1.2221      1.00000
      7       1.7912      1.00000
      8       2.2011      1.00000
      9       2.9431      1.02603
     10       3.4598     -0.02937
     11       4.2178     -0.00000
     12       5.3038     -0.00000
     13       5.3463     -0.00000
     14       6.0077     -0.00000
     15       7.8795     -0.00000
     16       7.9176     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.1804      1.00000
      2      -3.1750      1.00000
      3      -1.8119      1.00000
      4      -0.0693      1.00000
      5       1.2086      1.00000
      6       1.2221      1.00000
      7       1.7912      1.00000
      8       2.2011      1.00000
      9       2.9431      1.02602
     10       3.4598     -0.02937
     11       4.2178     -0.00000
     12       5.3038     -0.00000
     13       5.3463     -0.00000
     14       6.0077     -0.00000
     15       7.8749     -0.00000
     16       7.9161     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.1804      1.00000
      2      -3.1750      1.00000
      3      -1.8119      1.00000
      4      -0.0693      1.00000
      5       1.2086      1.00000
      6       1.2221      1.00000
      7       1.7912      1.00000
      8       2.2011      1.00000
      9       2.9431      1.02602
     10       3.4598     -0.02937
     11       4.2178     -0.00000
     12       5.3038     -0.00000
     13       5.3463     -0.00000
     14       6.0077     -0.00000
     15       7.8783     -0.00000
     16       7.9165     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -1.7007      1.00000
      2      -1.6745      1.00000
      3      -0.7317      1.00000
      4      -0.6808      1.00000
      5       0.3920      1.00000
      6       0.7534      1.00000
      7       1.0142      1.00000
      8       1.7988      1.00000
      9       2.3235      1.00000
     10       2.5879      1.00001
     11       3.9139     -0.00001
     12       5.1978     -0.00000
     13       5.4481     -0.00000
     14       5.6000     -0.00000
     15       7.3043     -0.00000
     16       7.6554     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7007      1.00000
      2      -1.6745      1.00000
      3      -0.7317      1.00000
      4      -0.6808      1.00000
      5       0.3920      1.00000
      6       0.7534      1.00000
      7       1.0142      1.00000
      8       1.7988      1.00000
      9       2.3235      1.00000
     10       2.5879      1.00001
     11       3.9139     -0.00001
     12       5.1977     -0.00000
     13       5.4481     -0.00000
     14       5.6000     -0.00000
     15       7.3043     -0.00000
     16       7.6347     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -1.7007      1.00000
      2      -1.6745      1.00000
      3      -0.7317      1.00000
      4      -0.6808      1.00000
      5       0.3920      1.00000
      6       0.7534      1.00000
      7       1.0142      1.00000
      8       1.7988      1.00000
      9       2.3235      1.00000
     10       2.5879      1.00001
     11       3.9139     -0.00001
     12       5.1978     -0.00000
     13       5.4481     -0.00000
     14       5.6000     -0.00000
     15       7.3043     -0.00000
     16       7.6370     -0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  8.063  13.763   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.763  23.488   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
  0.000   0.000   5.466  -0.000   0.000  15.757  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.765  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.757
 pseudopotential strength for first ion, spin component:           2
  8.063  13.763  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.763  23.488  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.466  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.469  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.466
 -0.000  -0.000   5.466  -0.000   0.000  15.757  -0.000   0.000
 -0.006  -0.010  -0.000   5.469  -0.000  -0.000  15.765  -0.000
  0.000   0.000   0.000  -0.000   5.466   0.000  -0.000  15.757
 total augmentation occupancy for first ion, spin component:           1
116.411 -62.172  -0.000  -0.166   0.000   0.000  -0.008  -0.000
-62.172  33.205   0.000   0.080  -0.000  -0.000   0.006   0.000
 -0.000   0.000   2.106   0.000  -0.000  -0.326  -0.000   0.000
 -0.166   0.080   0.000   1.611   0.000  -0.000  -0.248  -0.000
  0.000  -0.000  -0.000   0.000   2.106   0.000  -0.000  -0.326
  0.000  -0.000  -0.326  -0.000   0.000   0.051   0.000  -0.000
 -0.008   0.006  -0.000  -0.248  -0.000   0.000   0.038   0.000
 -0.000   0.000   0.000  -0.000  -0.326  -0.000   0.000   0.051
 total augmentation occupancy for first ion, spin component:           2
 -0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000
  0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000
  0.000  -0.000   0.000   0.000  -0.000  -0.000  -0.000  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000  -0.000   0.000  -0.000   0.000  -0.000
 -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000
  0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000


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


    FORLOC:  cpu time      0.0009: real time      0.0009
    FORHF :  cpu time    199.7486: real time    200.4684
    FORNL :  cpu time      0.0800: real time      0.0802
    FORCOR:  cpu time      1.1834: real time      1.1861
    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
 -----------------------------------------------------------------------------------------------
   -.922E-05 -.270E-05 0.183E+03   0.422E-13 0.255E-13 -.182E+03   0.105E-04 0.274E-05 -.100E+01
   0.144E-05 0.243E-05 0.933E+02   0.131E-13 0.670E-14 -.933E+02   -.512E-05 -.367E-05 -.260E-01
   0.167E-05 -.193E-06 -.683E-01   -.155E-12 -.878E-13 0.606E-01   -.261E-05 -.224E-05 0.686E-02
   0.276E-06 0.127E-05 -.934E+02   0.146E-12 0.819E-13 0.933E+02   -.130E-05 -.853E-06 0.231E-01
   -.220E-06 -.133E-05 -.182E+03   -.419E-13 -.229E-13 0.182E+03   0.139E-05 0.186E-05 0.100E+01
 -----------------------------------------------------------------------------------------------
   -.670E-05 -.615E-06 -.896E-02   0.439E-14 0.346E-14 0.000E+00   0.288E-05 -.217E-05 0.112E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.85746      1.64976      0.00000         0.000002      0.000000      0.006382
      0.00000      0.00000      2.37369        -0.000003     -0.000001     -0.002611
      1.42873      0.82488      4.66928        -0.000001     -0.000002      0.000098
      2.85746      1.64976      6.96684         0.000000      0.000001     -0.002565
      0.00000      0.00000      9.34210         0.000002      0.000001     -0.001304
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004     -0.000003     -0.007825


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -13.89047913 eV

  energy  without entropy=      -13.89224831  energy(sigma->0) =      -13.89106886
 
 d Force = 0.4201063E-04[ 0.357E-05, 0.805E-04]  d Energy = 0.5474213E-04-0.127E-04
 d Force =-0.4777904E+00[-0.478E+00,-0.477E+00]  d Ewald  =-0.4777894E+00-0.102E-05


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


    POTLOK:  cpu time      1.1911: real time      1.1938


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000055  1 .order   -0.000042   -0.000080   -0.000004
  (g-gl).g = 0.281E-04      g.g   = 0.354E-04  gl.gl    = 0.814E-04
 g(Force)  = 0.354E-04   g(Stress)= 0.000E+00 ortho     = 0.571E-05
 gamma     =   0.34520
 trial     =   2.15538
 opt step  =   2.25535  (harmonic =   2.25535) maximal distance =0.00250872
 next E    =   -13.890466   (d E  =  -0.00004)


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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time   2745.0002: real time   2755.5578
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    60754. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2581. kBytes
   fftplans  :       1672. kBytes
   grid      :       3201. kBytes
   one-center:         12. kBytes
   HF        :          4. kBytes
   nonlr-proj:       4639. kBytes
   wavefun   :      15552. kBytes
   fock_wrk  :       3093. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    49028.094
                            User time (sec):    45310.871
                          System time (sec):     3717.222
                         Elapsed time (sec):    49214.974
  
                   Maximum memory used (kb):      281196.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1271660
                          Major page faults:            0
                 Voluntary context switches:         1012
