 vasp.6.3.2 27Jun22 (build Jan 30 2023 11:23:05) complex                        
  
 executed on             LinuxIFC date 2023.02.14  17:25:59
 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  0.000  0.000  0.000-   2 2.86   2 2.86   2 2.86
   2  0.333  0.333  0.137-   1 2.86   1 2.86   1 2.86   3 2.86   3 2.86   3 2.86
   3  0.667  0.667  0.274-   4 2.86   4 2.86   4 2.86   2 2.86   2 2.86   2 2.86
   4  0.000  0.000  0.412-   3 2.86   3 2.86   3 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 :     120.2050

  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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888

  position of ions in fractional coordinates (direct lattice)
     0.000000000  0.000000000  0.000000000
     0.333333333  0.333333333  0.137247040
     0.666666667  0.666666667  0.274494080
     0.000000000  0.000000000  0.411741120

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

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

 
 
 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  0.058825888     0.000000000  0.000000000  1.000000000

  Length of vectors
     0.036736397  0.036736397  0.058825888

  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=     12
   number of dos      NEDOS =    301   number of ions     NIONS =      4
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  44800
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  14703
   dimension x,y,z NGX =    20 NGY =   20 NGZ =  112
   dimension x,y,z NGXF=    40 NGYF=   40 NGZF=  224
   support grid    NGXF=    40 NGYF=   40 NGZF=  224
   ions per type =               4
   NGX,Y,Z   is equivalent  to a cutoff of  11.64, 11.64, 10.95 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  23.27, 23.27, 21.91 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 27.72*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 =      12.0000    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 =  0.21E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.20     timestep for ELM

  volume/ion in A,a.u.               =      30.05       202.80
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.759442  1.435137  7.847184  0.576752
  Thomas-Fermi vector in A             =   1.858237
 
 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            6
 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 :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  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) 
   0.00000000  0.00000000  0.00000000
   0.33333333  0.33333333  0.13724704
   0.66666667  0.66666667  0.27449408
   0.00000000  0.00000000  0.41174112
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   1.42872988  0.82487758  2.33310613
   2.85745977  1.64975517  4.66621226
   0.00000000  0.00000000  6.99931839
 


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


 k-point   1 :   0.0000 0.0000 0.0000  plane waves:    2203
 k-point   2 :   0.0909-0.0000 0.0000  plane waves:    2200
 k-point   3 :   0.0909 0.0909 0.0000  plane waves:    2200
 k-point   4 :   0.0000 0.0909 0.0000  plane waves:    2200
 k-point   5 :   0.1818 0.0000 0.0000  plane waves:    2196
 k-point   6 :   0.1818 0.1818 0.0000  plane waves:    2196
 k-point   7 :   0.0000 0.1818 0.0000  plane waves:    2196
 k-point   8 :   0.2727-0.0000 0.0000  plane waves:    2200
 k-point   9 :   0.2727 0.2727 0.0000  plane waves:    2200
 k-point  10 :   0.0000 0.2727 0.0000  plane waves:    2200
 k-point  11 :   0.3636-0.0000 0.0000  plane waves:    2180
 k-point  12 :   0.3636 0.3636 0.0000  plane waves:    2180
 k-point  13 :   0.0000 0.3636 0.0000  plane waves:    2180
 k-point  14 :   0.4545-0.0000 0.0000  plane waves:    2180
 k-point  15 :   0.4545 0.4545 0.0000  plane waves:    2180
 k-point  16 :   0.0000 0.4545 0.0000  plane waves:    2180
 k-point  17 :   0.1818 0.0909 0.0000  plane waves:    2197
 k-point  18 :   0.0909 0.1818 0.0000  plane waves:    2197
 k-point  19 :  -0.0909 0.0909 0.0000  plane waves:    2197
 k-point  20 :   0.2727 0.0909 0.0000  plane waves:    2198
 k-point  21 :   0.1818 0.2727 0.0000  plane waves:    2198
 k-point  22 :  -0.0909 0.1818 0.0000  plane waves:    2198
 k-point  23 :   0.1818-0.0909 0.0000  plane waves:    2198
 k-point  24 :  -0.0909-0.2727 0.0000  plane waves:    2198
 k-point  25 :  -0.2727-0.1818 0.0000  plane waves:    2198
 k-point  26 :   0.3636 0.0909 0.0000  plane waves:    2180
 k-point  27 :   0.2727 0.3636 0.0000  plane waves:    2180
 k-point  28 :  -0.0909 0.2727 0.0000  plane waves:    2180
 k-point  29 :   0.2727-0.0909 0.0000  plane waves:    2180
 k-point  30 :  -0.0909-0.3636 0.0000  plane waves:    2180
 k-point  31 :  -0.3636-0.2727 0.0000  plane waves:    2180
 k-point  32 :   0.4545 0.0909 0.0000  plane waves:    2187
 k-point  33 :   0.3636 0.4545 0.0000  plane waves:    2187
 k-point  34 :  -0.0909 0.3636 0.0000  plane waves:    2187
 k-point  35 :   0.3636-0.0909 0.0000  plane waves:    2187
 k-point  36 :  -0.0909-0.4545 0.0000  plane waves:    2187
 k-point  37 :  -0.4545-0.3636 0.0000  plane waves:    2187
 k-point  38 :  -0.4545 0.0909 0.0000  plane waves:    2176
 k-point  39 :   0.4545-0.4545 0.0000  plane waves:    2176
 k-point  40 :  -0.0909 0.4545 0.0000  plane waves:    2176
 k-point  41 :   0.3636 0.1818 0.0000  plane waves:    2185
 k-point  42 :   0.1818 0.3636 0.0000  plane waves:    2185
 k-point  43 :  -0.1818 0.1818 0.0000  plane waves:    2185
 k-point  44 :   0.4545 0.1818 0.0000  plane waves:    2182
 k-point  45 :   0.2727 0.4545 0.0000  plane waves:    2182
 k-point  46 :  -0.1818 0.2727 0.0000  plane waves:    2182
 k-point  47 :   0.2727-0.1818 0.0000  plane waves:    2182
 k-point  48 :  -0.1818-0.4545 0.0000  plane waves:    2182
 k-point  49 :  -0.4545-0.2727 0.0000  plane waves:    2182
 k-point  50 :  -0.4545 0.1818 0.0000  plane waves:    2177
 k-point  51 :   0.3636-0.4545 0.0000  plane waves:    2177
 k-point  52 :  -0.1818 0.3636 0.0000  plane waves:    2177
 k-point  53 :   0.3636-0.1818 0.0000  plane waves:    2177
 k-point  54 :  -0.1818 0.4545 0.0000  plane waves:    2177
 k-point  55 :   0.4545-0.3636 0.0000  plane waves:    2177
 k-point  56 :  -0.4545 0.2727 0.0000  plane waves:    2167
 k-point  57 :   0.2727-0.4545 0.0000  plane waves:    2167
 k-point  58 :  -0.2727 0.2727 0.0000  plane waves:    2167
 k-point  59 :  -0.3636 0.2727 0.0000  plane waves:    2150
 k-point  60 :   0.3636-0.3636 0.0000  plane waves:    2150
 k-point  61 :  -0.2727 0.3636 0.0000  plane waves:    2150

 maximum and minimum number of plane-waves per node :       560      531

 maximum number of plane-waves:      2203
 maximum index in each direction: 
   IXMAX=    5   IYMAX=    5   IZMAX=   27
   IXMIN=   -5   IYMIN=   -5   IZMIN=  -27


 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 = 84

 
 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   :        356.20 KBytes
  max/ min on nodes  :        105.75         72.14

 Maximum index for augmentation-charges in exchange          392
  SETUP_FOCK is finished

 total amount of memory used by VASP MPI-rank0    46923. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2253. kBytes
   fftplans  :       1477. kBytes
   grid      :       2848. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:        216. kBytes
   wavefun   :      10119. kBytes
 
     INWAV:  cpu time      0.2942: real time      0.2951
 Broyden mixing: mesh for mixing (old mesh)
   NGX =  9   NGY =  9   NGZ = 55
  (NGX  = 40   NGY  = 40   NGZ  =224)
  gives a total of   4455 points

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


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


 Maximum index for augmentation-charges         1173 (set IRDMAX)


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


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.359
 Maximum number of real-space cells 5x 5x 1
 Maximum number of reciprocal cells 2x 2x 8

    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      0.7373: real time      0.7395
    SETDIJ:  cpu time      0.7707: real time      0.7721
    TRIAL :  cpu time    139.1590: real time    139.7023
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0780: real time      0.0783
    --------------------------------------------
      LOOP:  cpu time    140.7508: real time    141.2988

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1012414E+02  (-0.1237191E+00)
 number of electron      12.0000000 magnetization       0.0000127
 augmentation part       -0.1704305 magnetization       0.0000036

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.99167838
  -exchange      EXHF   =        26.44001110
  -V(xc)+E(xc)   XCENC  =       -66.97482955
  PAW double counting   =       338.82595783     -258.07894644
  entropy T*S    EENTRO =        -0.00987226
  eigenvalues    EBANDS =       -33.84581520
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.12413985 eV

  energy without entropy =      -10.11426758  energy(sigma->0) =      -10.12084909
  exchange ACFDT corr.  =        -0.01132626  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3827: real time      0.3838
    SETDIJ:  cpu time      0.7710: real time      0.7723
    TRIAL :  cpu time    137.7537: real time    138.3212
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0778: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    138.9876: real time    139.5577

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1150446E+00  (-0.1568553E+00)
 number of electron      12.0000000 magnetization       0.0000154
 augmentation part       -0.1480390 magnetization       0.0000063

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.54146787
  -exchange      EXHF   =        26.44171316
  -V(xc)+E(xc)   XCENC  =       -66.95526959
  PAW double counting   =       497.00397630     -416.24170256
  entropy T*S    EENTRO =        -0.00950673
  eigenvalues    EBANDS =       -34.44780441
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.23918448 eV

  energy without entropy =      -10.22967775  energy(sigma->0) =      -10.23601557
  exchange ACFDT corr.  =        -0.01151538  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3805: real time      0.3816
    SETDIJ:  cpu time      0.7682: real time      0.7696
    TRIAL :  cpu time    137.3448: real time    137.8758
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0788: real time      0.0791
    --------------------------------------------
      LOOP:  cpu time    138.5747: real time    139.1085

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1409697E+00  (-0.1416470E+00)
 number of electron      12.0000000 magnetization       0.0000206
 augmentation part       -0.1248129 magnetization       0.0000046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.19888044
  -exchange      EXHF   =        26.44797509
  -V(xc)+E(xc)   XCENC  =       -66.92849182
  PAW double counting   =       973.56807569     -892.78673065
  entropy T*S    EENTRO =        -0.00900865
  eigenvalues    EBANDS =       -34.98383811
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.38015421 eV

  energy without entropy =      -10.37114555  energy(sigma->0) =      -10.37715132
  exchange ACFDT corr.  =        -0.01072330  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3798: real time      0.3811
    SETDIJ:  cpu time      0.7670: real time      0.7683
    TRIAL :  cpu time    137.3175: real time    137.8506
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0795: real time      0.0797
    --------------------------------------------
      LOOP:  cpu time    138.5461: real time    139.0821

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1267722E+00  (-0.1179426E+00)
 number of electron      12.0000000 magnetization       0.0000272
 augmentation part       -0.1035672 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.18392985
  -exchange      EXHF   =        26.45956401
  -V(xc)+E(xc)   XCENC  =       -66.90362198
  PAW double counting   =      2098.14478923    -2017.34831285
  entropy T*S    EENTRO =        -0.00839506
  eigenvalues    EBANDS =       -35.17764911
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.50692645 eV

  energy without entropy =      -10.49853139  energy(sigma->0) =      -10.50412810
  exchange ACFDT corr.  =        -0.00987283  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3802: real time      0.3814
    SETDIJ:  cpu time      0.7664: real time      0.7677
    TRIAL :  cpu time    137.8036: real time    138.3408
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0795: real time      0.0797
    --------------------------------------------
      LOOP:  cpu time    139.0319: real time    139.5719

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1068101E+00  (-0.9814827E-01)
 number of electron      12.0000000 magnetization       0.0000327
 augmentation part       -0.0850830 magnetization      -0.0000045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.38088189
  -exchange      EXHF   =        26.47340574
  -V(xc)+E(xc)   XCENC  =       -66.88633842
  PAW double counting   =      4266.64284828    -4185.83898119
  entropy T*S    EENTRO =        -0.00770577
  eigenvalues    EBANDS =       -35.12663674
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.61373651 eV

  energy without entropy =      -10.60603074  energy(sigma->0) =      -10.61116792
  exchange ACFDT corr.  =        -0.00902996  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3798: real time      0.3809
    SETDIJ:  cpu time      0.7696: real time      0.7710
    TRIAL :  cpu time    138.1180: real time    138.6475
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0796: real time      0.0799
    --------------------------------------------
      LOOP:  cpu time    139.3493: real time    139.8816

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8939894E-01  (-0.8009291E-01)
 number of electron      12.0000000 magnetization       0.0000359
 augmentation part       -0.0690377 magnetization      -0.0000049

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.60160909
  -exchange      EXHF   =        26.48503301
  -V(xc)+E(xc)   XCENC  =       -66.87834249
  PAW double counting   =      7818.78095684    -7737.97745338
  entropy T*S    EENTRO =        -0.00699430
  eigenvalues    EBANDS =       -35.01525733
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.70313546 eV

  energy without entropy =      -10.69614116  energy(sigma->0) =      -10.70080403
  exchange ACFDT corr.  =        -0.00823264  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3798: real time      0.3810
    SETDIJ:  cpu time      0.7676: real time      0.7689
    TRIAL :  cpu time    137.6356: real time    138.1631
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0803: real time      0.0806
    --------------------------------------------
      LOOP:  cpu time    138.8656: real time    139.3958

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7240240E-01  (-0.6187779E-01)
 number of electron      12.0000000 magnetization       0.0000361
 augmentation part       -0.0548089 magnetization      -0.0000024

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.75278205
  -exchange      EXHF   =        26.49176051
  -V(xc)+E(xc)   XCENC  =       -66.87780146
  PAW double counting   =     12993.91034497   -12913.11284201
  entropy T*S    EENTRO =        -0.00630035
  eigenvalues    EBANDS =       -34.93846628
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.77553785 eV

  energy without entropy =      -10.76923750  energy(sigma->0) =      -10.77343774
  exchange ACFDT corr.  =        -0.00750980  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3793: real time      0.3805
    SETDIJ:  cpu time      0.7683: real time      0.7698
    TRIAL :  cpu time    137.5056: real time    138.0356
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0802: real time      0.0805
    --------------------------------------------
      LOOP:  cpu time    138.7357: real time    139.2687

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5515375E-01  (-0.4481645E-01)
 number of electron      12.0000000 magnetization       0.0000344
 augmentation part       -0.0420050 magnetization       0.0000012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.82685547
  -exchange      EXHF   =        26.49390179
  -V(xc)+E(xc)   XCENC  =       -66.88104099
  PAW double counting   =     19944.41869453   -19863.62941110
  entropy T*S    EENTRO =        -0.00563942
  eigenvalues    EBANDS =       -34.91092277
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.83069160 eV

  energy without entropy =      -10.82505218  energy(sigma->0) =      -10.82881179
  exchange ACFDT corr.  =        -0.00687020  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3802: real time      0.3815
    SETDIJ:  cpu time      0.7679: real time      0.7692
    TRIAL :  cpu time    137.6981: real time    138.2302
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0798: real time      0.0801
    --------------------------------------------
      LOOP:  cpu time    138.9284: real time    139.4635

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3935071E-01  (-0.3034385E-01)
 number of electron      12.0000000 magnetization       0.0000316
 augmentation part       -0.0307125 magnetization       0.0000023

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.85185423
  -exchange      EXHF   =        26.49384352
  -V(xc)+E(xc)   XCENC  =       -66.88451161
  PAW double counting   =     28684.31491879   -28603.53322355
  entropy T*S    EENTRO =        -0.00502096
  eigenvalues    EBANDS =       -34.91481857
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.87004231 eV

  energy without entropy =      -10.86502135  energy(sigma->0) =      -10.86836866
  exchange ACFDT corr.  =        -0.00630459  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3798: real time      0.3810
    SETDIJ:  cpu time      0.7684: real time      0.7697
    TRIAL :  cpu time    137.4713: real time    138.0090
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0803: real time      0.0807
    --------------------------------------------
      LOOP:  cpu time    138.7022: real time    139.2427

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2620437E-01  (-0.1886636E-01)
 number of electron      12.0000000 magnetization       0.0000289
 augmentation part       -0.0213364 magnetization      -0.0000004

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.86889653
  -exchange      EXHF   =        26.49401284
  -V(xc)+E(xc)   XCENC  =       -66.88629007
  PAW double counting   =     38861.57482781   -38780.79887605
  entropy T*S    EENTRO =        -0.00445811
  eigenvalues    EBANDS =       -34.91724648
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.89624669 eV

  energy without entropy =      -10.89178858  energy(sigma->0) =      -10.89476065
  exchange ACFDT corr.  =        -0.00580497  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3808: real time      0.3821
    SETDIJ:  cpu time      0.7681: real time      0.7694
    TRIAL :  cpu time    137.7972: real time    138.3300
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0802: real time      0.0805
    --------------------------------------------
      LOOP:  cpu time    139.0286: real time    139.5643

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1596004E-01  (-0.1058747E-01)
 number of electron      12.0000000 magnetization       0.0000268
 augmentation part       -0.0141359 magnetization      -0.0000056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.90474260
  -exchange      EXHF   =        26.49520649
  -V(xc)+E(xc)   XCENC  =       -66.88649868
  PAW double counting   =     49575.08013573   -49494.30812215
  entropy T*S    EENTRO =        -0.00395898
  eigenvalues    EBANDS =       -34.89497015
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.91220672 eV

  energy without entropy =      -10.90824775  energy(sigma->0) =      -10.91088707
  exchange ACFDT corr.  =        -0.00537132  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3802: real time      0.3814
    SETDIJ:  cpu time      0.7684: real time      0.7697
    TRIAL :  cpu time    137.3788: real time    137.9081
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0803: real time      0.0806
    --------------------------------------------
      LOOP:  cpu time    138.6101: real time    139.1421

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8738185E-02  (-0.5346048E-02)
 number of electron      12.0000000 magnetization       0.0000255
 augmentation part       -0.0090143 magnetization      -0.0000099

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.94943243
  -exchange      EXHF   =        26.49678440
  -V(xc)+E(xc)   XCENC  =       -66.88628929
  PAW double counting   =     59657.06013213   -59576.29103438
  entropy T*S    EENTRO =        -0.00352267
  eigenvalues    EBANDS =       -34.85838912
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92094491 eV

  energy without entropy =      -10.91742224  energy(sigma->0) =      -10.91977069
  exchange ACFDT corr.  =        -0.00515229  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3804: real time      0.3816
    SETDIJ:  cpu time      0.7700: real time      0.7713
    TRIAL :  cpu time    137.4742: real time    137.9990
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0778: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    138.7048: real time    139.2324

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4285790E-02  (-0.2421847E-02)
 number of electron      12.0000000 magnetization       0.0000245
 augmentation part       -0.0056252 magnetization      -0.0000116

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.98085097
  -exchange      EXHF   =        26.49803441
  -V(xc)+E(xc)   XCENC  =       -66.88649426
  PAW double counting   =     68169.04033968   -68088.27369094
  entropy T*S    EENTRO =        -0.00314381
  eigenvalues    EBANDS =       -34.83028872
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92523070 eV

  energy without entropy =      -10.92208689  energy(sigma->0) =      -10.92418276
  exchange ACFDT corr.  =        -0.00480757  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3802: real time      0.3814
    SETDIJ:  cpu time      0.7701: real time      0.7715
    TRIAL :  cpu time    137.6651: real time    138.1905
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0776: real time      0.0779
    --------------------------------------------
      LOOP:  cpu time    138.8954: real time    139.4236

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1871328E-02  (-0.9775773E-03)
 number of electron      12.0000000 magnetization       0.0000239
 augmentation part       -0.0035432 magnetization      -0.0000110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.99342037
  -exchange      EXHF   =        26.49883160
  -V(xc)+E(xc)   XCENC  =       -66.88716609
  PAW double counting   =     74642.59827990   -74561.83405285
  entropy T*S    EENTRO =        -0.00281743
  eigenvalues    EBANDS =       -34.81767316
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92710203 eV

  energy without entropy =      -10.92428460  energy(sigma->0) =      -10.92616289
  exchange ACFDT corr.  =        -0.00451623  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3806: real time      0.3818
    SETDIJ:  cpu time      0.7711: real time      0.7724
    TRIAL :  cpu time    137.7285: real time    138.2529
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0778: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    138.9604: real time    139.4876

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7275790E-03  (-0.3760205E-03)
 number of electron      12.0000000 magnetization       0.0000235
 augmentation part       -0.0023744 magnetization      -0.0000090

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -508.99679818
  -exchange      EXHF   =        26.49941199
  -V(xc)+E(xc)   XCENC  =       -66.88791782
  PAW double counting   =     79054.00274992   -78973.24030479
  entropy T*S    EENTRO =        -0.00253910
  eigenvalues    EBANDS =       -34.81339606
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92782961 eV

  energy without entropy =      -10.92529051  energy(sigma->0) =      -10.92698324
  exchange ACFDT corr.  =        -0.00427141  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3799: real time      0.3812
    SETDIJ:  cpu time      0.7677: real time      0.7689
    TRIAL :  cpu time    137.3612: real time    137.8857
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0778: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    138.5889: real time    139.1162

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2755299E-03  (-0.1670689E-03)
 number of electron      12.0000000 magnetization       0.0000228
 augmentation part       -0.0018049 magnetization      -0.0000067

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.00002494
  -exchange      EXHF   =        26.49998228
  -V(xc)+E(xc)   XCENC  =       -66.88844014
  PAW double counting   =     81707.55969553   -81626.79844825
  entropy T*S    EENTRO =        -0.00230374
  eigenvalues    EBANDS =       -34.80957327
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92810514 eV

  energy without entropy =      -10.92580139  energy(sigma->0) =      -10.92733722
  exchange ACFDT corr.  =        -0.00406748  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3799: real time      0.3810
    SETDIJ:  cpu time      0.7681: real time      0.7695
    TRIAL :  cpu time    137.8915: real time    138.4137
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0777: real time      0.0779
    --------------------------------------------
      LOOP:  cpu time    139.1195: real time    139.6446

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1297448E-03  (-0.1014118E-03)
 number of electron      12.0000000 magnetization       0.0000218
 augmentation part       -0.0016023 magnetization      -0.0000045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.00503872
  -exchange      EXHF   =        26.50057384
  -V(xc)+E(xc)   XCENC  =       -66.88870359
  PAW double counting   =     83069.20413533   -82988.44351986
  entropy T*S    EENTRO =        -0.00210560
  eigenvalues    EBANDS =       -34.80462090
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92823488 eV

  energy without entropy =      -10.92612928  energy(sigma->0) =      -10.92753302
  exchange ACFDT corr.  =        -0.00389870  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3799: real time      0.3810
    SETDIJ:  cpu time      0.7705: real time      0.7719
    TRIAL :  cpu time    137.7189: real time    138.2777
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0778: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    138.9494: real time    139.5110

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8638346E-04  (-0.7454781E-04)
 number of electron      12.0000000 magnetization       0.0000207
 augmentation part       -0.0016018 magnetization      -0.0000026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.00987623
  -exchange      EXHF   =        26.50114110
  -V(xc)+E(xc)   XCENC  =       -66.88881052
  PAW double counting   =     83600.24522702   -83519.48484675
  entropy T*S    EENTRO =        -0.00193917
  eigenvalues    EBANDS =       -34.80029304
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92832126 eV

  energy without entropy =      -10.92638210  energy(sigma->0) =      -10.92767488
  exchange ACFDT corr.  =        -0.00375925  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3797: real time      0.3809
    SETDIJ:  cpu time      0.7694: real time      0.7708
    TRIAL :  cpu time    138.1137: real time    138.6440
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0778: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    139.3430: real time    139.8762

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6687976E-04  (-0.5557868E-04)
 number of electron      12.0000000 magnetization       0.0000195
 augmentation part       -0.0016950 magnetization      -0.0000013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.01300007
  -exchange      EXHF   =        26.50164068
  -V(xc)+E(xc)   XCENC  =       -66.88886260
  PAW double counting   =     83667.98579902   -83587.22558345
  entropy T*S    EENTRO =        -0.00179975
  eigenvalues    EBANDS =       -34.79768531
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92838814 eV

  energy without entropy =      -10.92658839  energy(sigma->0) =      -10.92778823
  exchange ACFDT corr.  =        -0.00364400  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3807: real time      0.3819
    SETDIJ:  cpu time      0.7695: real time      0.7708
    TRIAL :  cpu time    137.7299: real time    138.2553
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0777: real time      0.0780
    --------------------------------------------
      LOOP:  cpu time    138.9602: real time    139.4884

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5085461E-04  (-0.3971216E-04)
 number of electron      12.0000000 magnetization       0.0000182
 augmentation part       -0.0018191 magnetization      -0.0000005

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.01473983
  -exchange      EXHF   =        26.50205740
  -V(xc)+E(xc)   XCENC  =       -66.88890493
  PAW double counting   =     83519.69999536   -83438.93980843
  entropy T*S    EENTRO =        -0.00168334
  eigenvalues    EBANDS =       -34.79648158
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92843900 eV

  energy without entropy =      -10.92675566  energy(sigma->0) =      -10.92787788
  exchange ACFDT corr.  =        -0.00354881  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3799: real time      0.3810
    SETDIJ:  cpu time      0.7704: real time      0.7717
    TRIAL :  cpu time    137.9410: real time    138.4744
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0777: real time      0.0780
    --------------------------------------------
      LOOP:  cpu time    139.1712: real time    139.7074

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3665468E-04  (-0.2717929E-04)
 number of electron      12.0000000 magnetization       0.0000170
 augmentation part       -0.0019411 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.01601549
  -exchange      EXHF   =        26.50239910
  -V(xc)+E(xc)   XCENC  =       -66.88894493
  PAW double counting   =     83296.22557556   -83215.46544679
  entropy T*S    EENTRO =        -0.00158639
  eigenvalues    EBANDS =       -34.79560252
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92847565 eV

  energy without entropy =      -10.92688926  energy(sigma->0) =      -10.92794686
  exchange ACFDT corr.  =        -0.00347032  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3810: real time      0.3821
    SETDIJ:  cpu time      0.7716: real time      0.7729
    TRIAL :  cpu time    137.5419: real time    138.0691
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0776: real time      0.0778
    --------------------------------------------
      LOOP:  cpu time    138.7744: real time    139.3043

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2519480E-04  (-0.1789730E-04)
 number of electron      12.0000000 magnetization       0.0000159
 augmentation part       -0.0020440 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.01726732
  -exchange      EXHF   =        26.50268034
  -V(xc)+E(xc)   XCENC  =       -66.88897746
  PAW double counting   =     83069.89754789   -82989.13745853
  entropy T*S    EENTRO =        -0.00150580
  eigenvalues    EBANDS =       -34.79468212
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92850085 eV

  energy without entropy =      -10.92699505  energy(sigma->0) =      -10.92799892
  exchange ACFDT corr.  =        -0.00340570  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3802: real time      0.3814
    SETDIJ:  cpu time      0.7709: real time      0.7722
    TRIAL :  cpu time    137.6549: real time    138.1810
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0777: real time      0.0780
    --------------------------------------------
      LOOP:  cpu time    138.8860: real time    139.4149

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1672789E-04  (-0.1161554E-04)
 number of electron      12.0000000 magnetization       0.0000148
 augmentation part       -0.0021229 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.01840652
  -exchange      EXHF   =        26.50291430
  -V(xc)+E(xc)   XCENC  =       -66.88899847
  PAW double counting   =     82878.44105892   -82797.68093708
  entropy T*S    EENTRO =        -0.00143888
  eigenvalues    EBANDS =       -34.79388569
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92851758 eV

  energy without entropy =      -10.92707870  energy(sigma->0) =      -10.92803795
  exchange ACFDT corr.  =        -0.00335251  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3805: real time      0.3817
    SETDIJ:  cpu time      0.7702: real time      0.7715
    TRIAL :  cpu time    137.5848: real time    138.1140
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0776: real time      0.0779
    --------------------------------------------
      LOOP:  cpu time    138.8154: real time    139.3473

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1098786E-04  (-0.7641406E-05)
 number of electron      12.0000000 magnetization       0.0000137
 augmentation part       -0.0021804 magnetization       0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.01933988
  -exchange      EXHF   =        26.50311008
  -V(xc)+E(xc)   XCENC  =       -66.88901116
  PAW double counting   =     82733.87713049   -82653.11706059
  entropy T*S    EENTRO =        -0.00138339
  eigenvalues    EBANDS =       -34.79316139
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92852856 eV

  energy without entropy =      -10.92714517  energy(sigma->0) =      -10.92806743
  exchange ACFDT corr.  =        -0.00330874  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3796: real time      0.3808
    SETDIJ:  cpu time      0.7683: real time      0.7695
    TRIAL :  cpu time    137.2060: real time    137.7288
    CORREC:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time    138.5507: real time    139.0581
    CHARGE:  cpu time      0.0775: real time      0.0778
    --------------------------------------------
      LOOP:  cpu time    276.9843: real time    278.0174

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7301049E-05  (-0.5181424E-05)
 number of electron      12.0000000 magnetization       0.0000127
 augmentation part       -0.0022201 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.60180960
  -Hartree energ DENC   =      -509.02008940
  -exchange      EXHF   =        26.50340873
  -V(xc)+E(xc)   XCENC  =       -66.88902128
  PAW double counting   =     82633.01663090   -82552.25657324
  entropy T*S    EENTRO =        -0.00133744
  eigenvalues    EBANDS =       -34.79261554
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92853587 eV

  energy without entropy =      -10.92719842  energy(sigma->0) =      -10.92809005
  exchange ACFDT corr.  =        -0.00327274  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   2.1129


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3789       2 -70.4164       3 -70.4164       4 -70.3789
 
 
 
 E-fermi :   2.6622     XC(G=0):  -4.7726     alpha+bet : -8.1680

 Fermi energy:         2.6621524200

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3762      1.00000
      2     -10.0438      1.00000
      3      -7.9991      1.00000
      4      -5.2026      1.00000
      5      -1.8943      1.00000
      6       2.0973      1.00021
      7       4.5387     -0.00000
      8       6.5306     -0.00000
      9       6.7397     -0.00000
     10      10.8553      0.00000
     11      10.8700      0.00000
     12      15.5374      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1282      1.00000
      2      -9.7955      1.00000
      3      -7.7490      1.00000
      4      -4.9478      1.00000
      5      -1.6444      1.00000
      6       2.3423      1.02197
      7       4.7497     -0.00000
      8       6.7366     -0.00000
      9       6.9401     -0.00000
     10      10.9952      0.00000
     11      11.0380      0.00000
     12      12.3173      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1282      1.00000
      2      -9.7955      1.00000
      3      -7.7490      1.00000
      4      -4.9478      1.00000
      5      -1.6444      1.00000
      6       2.3423      1.02197
      7       4.7497     -0.00000
      8       6.7366     -0.00000
      9       6.9401     -0.00000
     10      10.9952      0.00000
     11      11.0380      0.00000
     12      12.3173      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1282      1.00000
      2      -9.7955      1.00000
      3      -7.7490      1.00000
      4      -4.9478      1.00000
      5      -1.6444      1.00000
      6       2.3423      1.02197
      7       4.7497     -0.00000
      8       6.7366     -0.00000
      9       6.9401     -0.00000
     10      10.9952      0.00000
     11      11.0380      0.00000
     12      12.3173      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3839      1.00000
      2      -9.0501      1.00000
      3      -6.9983      1.00000
      4      -4.1856      1.00000
      5      -0.8991      1.00000
      6       3.0420     -0.01166
      7       5.3633     -0.00000
      8       7.2841     -0.00000
      9       7.4734     -0.00000
     10       8.5826      0.00000
     11       9.4434      0.00000
     12      11.1620      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3839      1.00000
      2      -9.0501      1.00000
      3      -6.9983      1.00000
      4      -4.1856      1.00000
      5      -0.8991      1.00000
      6       3.0420     -0.01166
      7       5.3633     -0.00000
      8       7.2841     -0.00000
      9       7.4734     -0.00000
     10       8.5826      0.00000
     11       9.4434      0.00000
     12      11.1620      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3839      1.00000
      2      -9.0501      1.00000
      3      -6.9983      1.00000
      4      -4.1856      1.00000
      5      -0.8991      1.00000
      6       3.0420     -0.01166
      7       5.3633     -0.00000
      8       7.2841     -0.00000
      9       7.4734     -0.00000
     10       8.5826      0.00000
     11       9.4434      0.00000
     12      11.1620      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1417      1.00000
      2      -7.8060      1.00000
      3      -5.7457      1.00000
      4      -2.9235      1.00000
      5       0.3188      1.00000
      6       3.8674     -0.00000
      7       4.7866     -0.00000
      8       5.8323     -0.00000
      9       6.4815     -0.00000
     10       7.6285     -0.00000
     11       8.3989      0.00000
     12       9.0468      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1417      1.00000
      2      -7.8060      1.00000
      3      -5.7457      1.00000
      4      -2.9235      1.00000
      5       0.3188      1.00000
      6       3.8673     -0.00000
      7       4.7866     -0.00000
      8       5.8323     -0.00000
      9       6.4811     -0.00000
     10       7.6283     -0.00000
     11       8.3985      0.00000
     12       9.7449      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1417      1.00000
      2      -7.8060      1.00000
      3      -5.7457      1.00000
      4      -2.9235      1.00000
      5       0.3188      1.00000
      6       3.8674     -0.00000
      7       4.7866     -0.00000
      8       5.8323     -0.00000
      9       6.4814     -0.00000
     10       7.6285     -0.00000
     11       8.3988      0.00000
     12       9.1485      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3973      1.00000
      2      -6.0597      1.00000
      3      -3.9920      1.00000
      4      -1.2174      1.00000
      5       0.7635      1.00000
      6       1.9765      1.00001
      7       2.5366      0.93695
      8       4.2641     -0.00000
      9       5.8096     -0.00000
     10       6.8597     -0.00000
     11       7.9136     -0.00000
     12      10.0957      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3973      1.00000
      2      -6.0597      1.00000
      3      -3.9920      1.00000
      4      -1.2174      1.00000
      5       0.7635      1.00000
      6       1.9765      1.00001
      7       2.5366      0.93694
      8       4.2641     -0.00000
      9       5.8096     -0.00000
     10       6.8597     -0.00000
     11       7.9135     -0.00000
     12      10.1152      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3973      1.00000
      2      -6.0597      1.00000
      3      -3.9920      1.00000
      4      -1.2174      1.00000
      5       0.7635      1.00000
      6       1.9766      1.00001
      7       2.5366      0.93698
      8       4.2641     -0.00000
      9       5.8096     -0.00000
     10       6.8597     -0.00000
     11       7.9135     -0.00000
     12      10.1489      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1446      1.00000
      2      -3.8159      1.00000
      3      -2.4006      1.00000
      4      -1.8503      1.00000
      5      -1.0097      1.00000
      6       0.9233      1.00000
      7       1.5291      1.00000
      8       3.9011     -0.00000
      9       4.2892     -0.00000
     10       6.7679     -0.00000
     11       7.7090     -0.00000
     12       9.7840      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1446      1.00000
      2      -3.8159      1.00000
      3      -2.4006      1.00000
      4      -1.8503      1.00000
      5      -1.0097      1.00000
      6       0.9233      1.00000
      7       1.5291      1.00000
      8       3.9011     -0.00000
      9       4.2893     -0.00000
     10       6.7679     -0.00000
     11       7.7090     -0.00000
     12       9.7840      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1446      1.00000
      2      -3.8159      1.00000
      3      -2.4006      1.00000
      4      -1.8503      1.00000
      5      -1.0097      1.00000
      6       0.9233      1.00000
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      8       3.9011     -0.00000
      9       4.2892     -0.00000
     10       6.7679     -0.00000
     11       7.7090     -0.00000
     12       9.7840      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6321      1.00000
      2      -9.2986      1.00000
      3      -7.2486      1.00000
      4      -4.4393      1.00000
      5      -1.1467      1.00000
      6       2.8151      0.02638
      7       5.1644     -0.00000
      8       7.1371     -0.00000
      9       7.3208     -0.00000
     10      10.4124      0.00000
     11      10.4315      0.00000
     12      11.1853      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.6321      1.00000
      2      -9.2986      1.00000
      3      -7.2486      1.00000
      4      -4.4393      1.00000
      5      -1.1467      1.00000
      6       2.8151      0.02638
      7       5.1644     -0.00000
      8       7.1369     -0.00000
      9       7.3209     -0.00000
     10      10.4129      0.00000
     11      10.4308      0.00000
     12      11.2838      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6321      1.00000
      2      -9.2986      1.00000
      3      -7.2486      1.00000
      4      -4.4393      1.00000
      5      -1.1467      1.00000
      6       2.8151      0.02638
      7       5.1644     -0.00000
      8       7.1371     -0.00000
      9       7.3208     -0.00000
     10      10.4124      0.00000
     11      10.4315      0.00000
     12      11.1933      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6390      1.00000
      2      -8.3041      1.00000
      3      -6.2472      1.00000
      4      -3.4269      1.00000
      5      -0.1612      1.00000
      6       3.6854     -0.00000
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      8       6.6785     -0.00000
      9       7.7154     -0.00000
     10       7.9513     -0.00000
     11       8.2992      0.00000
     12       9.1644      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6390      1.00000
      2      -8.3041      1.00000
      3      -6.2472      1.00000
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      9       7.7154     -0.00000
     10       7.9513     -0.00000
     11       8.2992      0.00000
     12       9.1643      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6390      1.00000
      2      -8.3041      1.00000
      3      -6.2472      1.00000
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      9       7.7154     -0.00000
     10       7.9513     -0.00000
     11       8.2992      0.00000
     12       9.1644      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6390      1.00000
      2      -8.3041      1.00000
      3      -6.2472      1.00000
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     10       7.9513     -0.00000
     11       8.2992      0.00000
     12       9.1644      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6390      1.00000
      2      -8.3041      1.00000
      3      -6.2472      1.00000
      4      -3.4269      1.00000
      5      -0.1612      1.00000
      6       3.6854     -0.00000
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     10       7.9513     -0.00000
     11       8.2992      0.00000
     12       9.1644      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6390      1.00000
      2      -8.3041      1.00000
      3      -6.2472      1.00000
      4      -3.4269      1.00000
      5      -0.1612      1.00000
      6       3.6854     -0.00000
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      9       7.7154     -0.00000
     10       7.9513     -0.00000
     11       8.2992      0.00000
     12       9.1644      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1463      1.00000
      2      -6.8093      1.00000
      3      -4.7437      1.00000
      4      -1.9282      1.00000
      5       1.2194      1.00000
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      9       6.0411     -0.00000
     10       7.2316     -0.00000
     11       7.8322     -0.00000
     12       8.4720      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1463      1.00000
      2      -6.8093      1.00000
      3      -4.7437      1.00000
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      8       5.2294     -0.00000
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     10       7.2316     -0.00000
     11       7.8322     -0.00000
     12       8.4720      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1463      1.00000
      2      -6.8093      1.00000
      3      -4.7437      1.00000
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     10       7.2316     -0.00000
     11       7.8322     -0.00000
     12       8.4720      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1463      1.00000
      2      -6.8093      1.00000
      3      -4.7437      1.00000
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      5       1.2194      1.00000
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     10       7.2316     -0.00000
     11       7.8322     -0.00000
     12       8.4720      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1463      1.00000
      2      -6.8093      1.00000
      3      -4.7437      1.00000
      4      -1.9282      1.00000
      5       1.2194      1.00000
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      8       5.2294     -0.00000
      9       6.0411     -0.00000
     10       7.2316     -0.00000
     11       7.8322     -0.00000
     12       8.4720      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1463      1.00000
      2      -6.8093      1.00000
      3      -4.7437      1.00000
      4      -1.9282      1.00000
      5       1.2194      1.00000
      6       2.8540     -0.01936
      7       4.1290     -0.00000
      8       5.2294     -0.00000
      9       6.0411     -0.00000
     10       7.2316     -0.00000
     11       7.8322     -0.00000
     12       8.4720      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1480      1.00000
      2      -4.8122      1.00000
      3      -2.7539      1.00000
      4      -0.7619      1.00000
      5      -0.0427      1.00000
      6       1.0038      1.00000
      7       2.8240      0.00862
      8       3.4007     -0.00000
      9       5.4109     -0.00000
     10       6.6755     -0.00000
     11       7.3356     -0.00000
     12       8.2914      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1480      1.00000
      2      -4.8122      1.00000
      3      -2.7539      1.00000
      4      -0.7619      1.00000
      5      -0.0427      1.00000
      6       1.0038      1.00000
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      8       3.4007     -0.00000
      9       5.4109     -0.00000
     10       6.6755     -0.00000
     11       7.3355     -0.00000
     12       8.2914      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1480      1.00000
      2      -4.8122      1.00000
      3      -2.7539      1.00000
      4      -0.7619      1.00000
      5      -0.0427      1.00000
      6       1.0038      1.00000
      7       2.8240      0.00862
      8       3.4007     -0.00000
      9       5.4109     -0.00000
     10       6.6755     -0.00000
     11       7.3355     -0.00000
     12       8.2914      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1480      1.00000
      2      -4.8122      1.00000
      3      -2.7539      1.00000
      4      -0.7619      1.00000
      5      -0.0427      1.00000
      6       1.0038      1.00000
      7       2.8240      0.00862
      8       3.4007     -0.00000
      9       5.4109     -0.00000
     10       6.6755     -0.00000
     11       7.3355     -0.00000
     12       8.2914      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1480      1.00000
      2      -4.8122      1.00000
      3      -2.7539      1.00000
      4      -0.7619      1.00000
      5      -0.0427      1.00000
      6       1.0038      1.00000
      7       2.8240      0.00862
      8       3.4007     -0.00000
      9       5.4109     -0.00000
     10       6.6755     -0.00000
     11       7.3355     -0.00000
     12       8.2914      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1480      1.00000
      2      -4.8122      1.00000
      3      -2.7539      1.00000
      4      -0.7619      1.00000
      5      -0.0427      1.00000
      6       1.0038      1.00000
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      8       3.4007     -0.00000
      9       5.4109     -0.00000
     10       6.6755     -0.00000
     11       7.3356     -0.00000
     12       8.2915      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6746      1.00000
      2      -3.6129      1.00000
      3      -2.3920      1.00000
      4      -2.3038      1.00000
      5      -0.5843      1.00000
      6       0.2626      1.00000
      7       2.5203      0.96109
      8       2.9082     -0.03546
      9       5.3677     -0.00000
     10       5.8692     -0.00000
     11       6.9551     -0.00000
     12       8.1046     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6746      1.00000
      2      -3.6129      1.00000
      3      -2.3920      1.00000
      4      -2.3038      1.00000
      5      -0.5843      1.00000
      6       0.2626      1.00000
      7       2.5203      0.96108
      8       2.9082     -0.03546
      9       5.3677     -0.00000
     10       5.8692     -0.00000
     11       6.9551     -0.00000
     12       8.1046     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6746      1.00000
      2      -3.6129      1.00000
      3      -2.3920      1.00000
      4      -2.3038      1.00000
      5      -0.5843      1.00000
      6       0.2626      1.00000
      7       2.5203      0.96107
      8       2.9082     -0.03546
      9       5.3677     -0.00000
     10       5.8692     -0.00000
     11       6.9551     -0.00000
     12       8.1046     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3958      1.00000
      2      -7.0593      1.00000
      3      -4.9952      1.00000
      4      -2.1739      1.00000
      5       1.0352      1.00000
      6       4.3984     -0.00000
      7       5.0715     -0.00000
      8       5.6300     -0.00000
      9       6.3691     -0.00000
     10       6.5512     -0.00000
     11       7.1409     -0.00000
     12       7.9964     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3958      1.00000
      2      -7.0593      1.00000
      3      -4.9952      1.00000
      4      -2.1739      1.00000
      5       1.0352      1.00000
      6       4.3984     -0.00000
      7       5.0715     -0.00000
      8       5.6300     -0.00000
      9       6.3691     -0.00000
     10       6.5512     -0.00000
     11       7.1409     -0.00000
     12       7.9964     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3958      1.00000
      2      -7.0593      1.00000
      3      -4.9952      1.00000
      4      -2.1739      1.00000
      5       1.0352      1.00000
      6       4.3984     -0.00000
      7       5.0715     -0.00000
      8       5.6300     -0.00000
      9       6.3691     -0.00000
     10       6.5512     -0.00000
     11       7.1409     -0.00000
     12       7.9964     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6502      1.00000
      2      -5.3134      1.00000
      3      -3.2476      1.00000
      4      -0.4948      1.00000
      5       1.4723      1.00000
      6       2.6255      0.65283
      7       3.2014     -0.00048
      8       4.2206     -0.00000
      9       4.7837     -0.00000
     10       5.5628     -0.00000
     11       6.6679     -0.00000
     12       7.3668     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6502      1.00000
      2      -5.3134      1.00000
      3      -3.2476      1.00000
      4      -0.4948      1.00000
      5       1.4723      1.00000
      6       2.6255      0.65279
      7       3.2015     -0.00048
      8       4.2206     -0.00000
      9       4.7837     -0.00000
     10       5.5628     -0.00000
     11       6.6679     -0.00000
     12       7.3668     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6502      1.00000
      2      -5.3134      1.00000
      3      -3.2476      1.00000
      4      -0.4948      1.00000
      5       1.4723      1.00000
      6       2.6255      0.65276
      7       3.2014     -0.00048
      8       4.2206     -0.00000
      9       4.7837     -0.00000
     10       5.5628     -0.00000
     11       6.6679     -0.00000
     12       7.3668     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6502      1.00000
      2      -5.3134      1.00000
      3      -3.2476      1.00000
      4      -0.4948      1.00000
      5       1.4723      1.00000
      6       2.6255      0.65280
      7       3.2014     -0.00048
      8       4.2206     -0.00000
      9       4.7837     -0.00000
     10       5.5628     -0.00000
     11       6.6679     -0.00000
     12       7.3668     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6502      1.00000
      2      -5.3134      1.00000
      3      -3.2476      1.00000
      4      -0.4948      1.00000
      5       1.4723      1.00000
      6       2.6255      0.65277
      7       3.2014     -0.00048
      8       4.2206     -0.00000
      9       4.7837     -0.00000
     10       5.5628     -0.00000
     11       6.6679     -0.00000
     12       7.3668     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6502      1.00000
      2      -5.3134      1.00000
      3      -3.2476      1.00000
      4      -0.4948      1.00000
      5       1.4723      1.00000
      6       2.6255      0.65281
      7       3.2015     -0.00048
      8       4.2206     -0.00000
      9       4.7837     -0.00000
     10       5.5628     -0.00000
     11       6.6679     -0.00000
     12       7.3668     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3980      1.00000
      2      -3.0748      1.00000
      3      -1.6630      1.00000
      4      -1.1306      1.00000
      5      -0.2828      1.00000
      6       1.6170      1.00000
      7       2.1427      1.00073
      8       3.5281     -0.00000
      9       4.4734     -0.00000
     10       5.0851     -0.00000
     11       5.4858     -0.00000
     12       7.0861     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3980      1.00000
      2      -3.0748      1.00000
      3      -1.6630      1.00000
      4      -1.1306      1.00000
      5      -0.2828      1.00000
      6       1.6170      1.00000
      7       2.1427      1.00073
      8       3.5281     -0.00000
      9       4.4734     -0.00000
     10       5.0851     -0.00000
     11       5.4858     -0.00000
     12       7.0861     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3980      1.00000
      2      -3.0748      1.00000
      3      -1.6630      1.00000
      4      -1.1306      1.00000
      5      -0.2828      1.00000
      6       1.6170      1.00000
      7       2.1427      1.00072
      8       3.5281     -0.00000
      9       4.4734     -0.00000
     10       5.0851     -0.00000
     11       5.4858     -0.00000
     12       7.0861     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3980      1.00000
      2      -3.0748      1.00000
      3      -1.6630      1.00000
      4      -1.1306      1.00000
      5      -0.2828      1.00000
      6       1.6170      1.00000
      7       2.1427      1.00073
      8       3.5281     -0.00000
      9       4.4734     -0.00000
     10       5.0851     -0.00000
     11       5.4858     -0.00000
     12       7.0861     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3980      1.00000
      2      -3.0748      1.00000
      3      -1.6630      1.00000
      4      -1.1306      1.00000
      5      -0.2828      1.00000
      6       1.6170      1.00000
      7       2.1427      1.00072
      8       3.5281     -0.00000
      9       4.4734     -0.00000
     10       5.0851     -0.00000
     11       5.4858     -0.00000
     12       7.0861     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3980      1.00000
      2      -3.0748      1.00000
      3      -1.6630      1.00000
      4      -1.1306      1.00000
      5      -0.2828      1.00000
      6       1.6170      1.00000
      7       2.1427      1.00073
      8       3.5281     -0.00000
      9       4.4734     -0.00000
     10       5.0851     -0.00000
     11       5.4858     -0.00000
     12       7.0861     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6500      1.00000
      2      -3.3227      1.00000
      3      -1.2938      1.00000
      4       0.6473      1.00000
      5       0.7204      1.00000
      6       1.3271      1.00000
      7       2.1332      1.00058
      8       2.5795      0.81562
      9       3.9951     -0.00000
     10       4.7238     -0.00000
     11       4.9240     -0.00000
     12       6.8718     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6500      1.00000
      2      -3.3227      1.00000
      3      -1.2938      1.00000
      4       0.6473      1.00000
      5       0.7204      1.00000
      6       1.3271      1.00000
      7       2.1332      1.00058
      8       2.5795      0.81565
      9       3.9951     -0.00000
     10       4.7238     -0.00000
     11       4.9240     -0.00000
     12       6.8738     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6500      1.00000
      2      -3.3227      1.00000
      3      -1.2938      1.00000
      4       0.6473      1.00000
      5       0.7204      1.00000
      6       1.3271      1.00000
      7       2.1332      1.00058
      8       2.5795      0.81570
      9       3.9951     -0.00000
     10       4.7238     -0.00000
     11       4.9240     -0.00000
     12       6.8779     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1925      1.00000
      2      -2.1178      1.00000
      3      -0.9112      1.00000
      4      -0.8689      1.00000
      5       0.5282      1.00000
      6       0.7343      1.00000
      7       1.6194      1.00000
      8       1.8397      1.00000
      9       3.9875     -0.00000
     10       4.3288     -0.00000
     11       4.7167     -0.00000
     12       6.7879     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1925      1.00000
      2      -2.1178      1.00000
      3      -0.9112      1.00000
      4      -0.8689      1.00000
      5       0.5282      1.00000
      6       0.7343      1.00000
      7       1.6194      1.00000
      8       1.8397      1.00000
      9       3.9875     -0.00000
     10       4.3288     -0.00000
     11       4.7167     -0.00000
     12       6.7879     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1925      1.00000
      2      -2.1178      1.00000
      3      -0.9112      1.00000
      4      -0.8689      1.00000
      5       0.5282      1.00000
      6       0.7343      1.00000
      7       1.6194      1.00000
      8       1.8397      1.00000
      9       3.9875     -0.00000
     10       4.3288     -0.00000
     11       4.7167     -0.00000
     12       6.7879     -0.00000
 Fermi energy:         2.6621524200

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3761      1.00000
      2     -10.0438      1.00000
      3      -7.9991      1.00000
      4      -5.2026      1.00000
      5      -1.8943      1.00000
      6       2.0973      1.00021
      7       4.5387     -0.00000
      8       6.5306     -0.00000
      9       6.7397     -0.00000
     10      10.8553      0.00000
     11      10.8700      0.00000
     12      15.5377      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1282      1.00000
      2      -9.7955      1.00000
      3      -7.7489      1.00000
      4      -4.9478      1.00000
      5      -1.6444      1.00000
      6       2.3423      1.02196
      7       4.7497     -0.00000
      8       6.7366     -0.00000
      9       6.9401     -0.00000
     10      10.9952      0.00000
     11      11.0380      0.00000
     12      12.3173      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1282      1.00000
      2      -9.7955      1.00000
      3      -7.7489      1.00000
      4      -4.9478      1.00000
      5      -1.6444      1.00000
      6       2.3423      1.02196
      7       4.7497     -0.00000
      8       6.7366     -0.00000
      9       6.9401     -0.00000
     10      10.9952      0.00000
     11      11.0380      0.00000
     12      12.3173      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1282      1.00000
      2      -9.7955      1.00000
      3      -7.7489      1.00000
      4      -4.9478      1.00000
      5      -1.6444      1.00000
      6       2.3423      1.02196
      7       4.7497     -0.00000
      8       6.7366     -0.00000
      9       6.9401     -0.00000
     10      10.9952      0.00000
     11      11.0380      0.00000
     12      12.3173      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3839      1.00000
      2      -9.0501      1.00000
      3      -6.9983      1.00000
      4      -4.1856      1.00000
      5      -0.8991      1.00000
      6       3.0420     -0.01167
      7       5.3633     -0.00000
      8       7.2841     -0.00000
      9       7.4734     -0.00000
     10       8.5826      0.00000
     11       9.4435      0.00000
     12      11.1620      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3839      1.00000
      2      -9.0501      1.00000
      3      -6.9983      1.00000
      4      -4.1856      1.00000
      5      -0.8991      1.00000
      6       3.0420     -0.01167
      7       5.3633     -0.00000
      8       7.2841     -0.00000
      9       7.4734     -0.00000
     10       8.5826      0.00000
     11       9.4435      0.00000
     12      11.1620      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3839      1.00000
      2      -9.0501      1.00000
      3      -6.9983      1.00000
      4      -4.1856      1.00000
      5      -0.8991      1.00000
      6       3.0420     -0.01167
      7       5.3633     -0.00000
      8       7.2841     -0.00000
      9       7.4734     -0.00000
     10       8.5826      0.00000
     11       9.4435      0.00000
     12      11.1620      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1417      1.00000
      2      -7.8060      1.00000
      3      -5.7456      1.00000
      4      -2.9235      1.00000
      5       0.3188      1.00000
      6       3.8674     -0.00000
      7       4.7866     -0.00000
      8       5.8323     -0.00000
      9       6.4816     -0.00000
     10       7.6282     -0.00000
     11       8.3966      0.00000
     12       8.6839      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1417      1.00000
      2      -7.8060      1.00000
      3      -5.7456      1.00000
      4      -2.9235      1.00000
      5       0.3188      1.00000
      6       3.8674     -0.00000
      7       4.7866     -0.00000
      8       5.8323     -0.00000
      9       6.4816     -0.00000
     10       7.6282     -0.00000
     11       8.3966      0.00000
     12       8.6839      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1417      1.00000
      2      -7.8060      1.00000
      3      -5.7456      1.00000
      4      -2.9235      1.00000
      5       0.3188      1.00000
      6       3.8674     -0.00000
      7       4.7866     -0.00000
      8       5.8323     -0.00000
      9       6.4816     -0.00000
     10       7.6282     -0.00000
     11       8.3966      0.00000
     12       8.6839      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3973      1.00000
      2      -6.0597      1.00000
      3      -3.9920      1.00000
      4      -1.2174      1.00000
      5       0.7635      1.00000
      6       1.9766      1.00001
      7       2.5366      0.93688
      8       4.2641     -0.00000
      9       5.8096     -0.00000
     10       6.8598     -0.00000
     11       7.9138     -0.00000
     12       9.9495      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3973      1.00000
      2      -6.0597      1.00000
      3      -3.9920      1.00000
      4      -1.2174      1.00000
      5       0.7635      1.00000
      6       1.9766      1.00001
      7       2.5366      0.93689
      8       4.2641     -0.00000
      9       5.8096     -0.00000
     10       6.8598     -0.00000
     11       7.9136     -0.00000
     12      10.0944      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3973      1.00000
      2      -6.0597      1.00000
      3      -3.9920      1.00000
      4      -1.2174      1.00000
      5       0.7635      1.00000
      6       1.9766      1.00001
      7       2.5366      0.93687
      8       4.2641     -0.00000
      9       5.8096     -0.00000
     10       6.8598     -0.00000
     11       7.9137     -0.00000
     12      10.0131      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1446      1.00000
      2      -3.8159      1.00000
      3      -2.4006      1.00000
      4      -1.8503      1.00000
      5      -1.0097      1.00000
      6       0.9233      1.00000
      7       1.5291      1.00000
      8       3.9011     -0.00000
      9       4.2893     -0.00000
     10       6.7679     -0.00000
     11       7.7090     -0.00000
     12       9.7840      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1446      1.00000
      2      -3.8159      1.00000
      3      -2.4006      1.00000
      4      -1.8503      1.00000
      5      -1.0097      1.00000
      6       0.9233      1.00000
      7       1.5291      1.00000
      8       3.9011     -0.00000
      9       4.2893     -0.00000
     10       6.7679     -0.00000
     11       7.7090     -0.00000
     12       9.7840      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1446      1.00000
      2      -3.8159      1.00000
      3      -2.4006      1.00000
      4      -1.8503      1.00000
      5      -1.0097      1.00000
      6       0.9233      1.00000
      7       1.5291      1.00000
      8       3.9011     -0.00000
      9       4.2893     -0.00000
     10       6.7679     -0.00000
     11       7.7090     -0.00000
     12       9.7840      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6320      1.00000
      2      -9.2986      1.00000
      3      -7.2486      1.00000
      4      -4.4393      1.00000
      5      -1.1467      1.00000
      6       2.8151      0.02648
      7       5.1644     -0.00000
      8       7.1371     -0.00000
      9       7.3208     -0.00000
     10      10.4124      0.00000
     11      10.4315      0.00000
     12      11.1866      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.6320      1.00000
      2      -9.2986      1.00000
      3      -7.2486      1.00000
      4      -4.4393      1.00000
      5      -1.1467      1.00000
      6       2.8151      0.02648
      7       5.1644     -0.00000
      8       7.1371     -0.00000
      9       7.3208     -0.00000
     10      10.4124      0.00000
     11      10.4315      0.00000
     12      11.1856      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6320      1.00000
      2      -9.2986      1.00000
      3      -7.2486      1.00000
      4      -4.4393      1.00000
      5      -1.1467      1.00000
      6       2.8151      0.02648
      7       5.1644     -0.00000
      8       7.1371     -0.00000
      9       7.3208     -0.00000
     10      10.4124      0.00000
     11      10.4315      0.00000
     12      11.1925      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6390      1.00000
      2      -8.3041      1.00000
      3      -6.2472      1.00000
      4      -3.4269      1.00000
      5      -0.1612      1.00000
      6       3.6854     -0.00000
      7       5.8647     -0.00000
      8       6.6784     -0.00000
      9       7.7152     -0.00000
     10       7.9502     -0.00000
     11       8.2711      0.00000
     12       9.1104      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6390      1.00000
      2      -8.3041      1.00000
      3      -6.2472      1.00000
      4      -3.4269      1.00000
      5      -0.1612      1.00000
      6       3.6854     -0.00000
      7       5.8647     -0.00000
      8       6.6784     -0.00000
      9       7.7152     -0.00000
     10       7.9504     -0.00000
     11       8.2711      0.00000
     12       9.1142      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6390      1.00000
      2      -8.3041      1.00000
      3      -6.2472      1.00000
      4      -3.4269      1.00000
      5      -0.1612      1.00000
      6       3.6854     -0.00000
      7       5.8647     -0.00000
      8       6.6784     -0.00000
      9       7.7152     -0.00000
     10       7.9503     -0.00000
     11       8.2711      0.00000
     12       9.1130      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6390      1.00000
      2      -8.3041      1.00000
      3      -6.2472      1.00000
      4      -3.4269      1.00000
      5      -0.1612      1.00000
      6       3.6854     -0.00000
      7       5.8647     -0.00000
      8       6.6784     -0.00000
      9       7.7152     -0.00000
     10       7.9502     -0.00000
     11       8.2711      0.00000
     12       9.1104      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6390      1.00000
      2      -8.3041      1.00000
      3      -6.2472      1.00000
      4      -3.4269      1.00000
      5      -0.1612      1.00000
      6       3.6854     -0.00000
      7       5.8647     -0.00000
      8       6.6784     -0.00000
      9       7.7152     -0.00000
     10       7.9502     -0.00000
     11       8.2711      0.00000
     12       9.1103      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6390      1.00000
      2      -8.3041      1.00000
      3      -6.2472      1.00000
      4      -3.4269      1.00000
      5      -0.1612      1.00000
      6       3.6854     -0.00000
      7       5.8647     -0.00000
      8       6.6784     -0.00000
      9       7.7152     -0.00000
     10       7.9503     -0.00000
     11       8.2711      0.00000
     12       9.1112      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1463      1.00000
      2      -6.8093      1.00000
      3      -4.7437      1.00000
      4      -1.9282      1.00000
      5       1.2194      1.00000
      6       2.8540     -0.01938
      7       4.1290     -0.00000
      8       5.2294     -0.00000
      9       6.0411     -0.00000
     10       7.2316     -0.00000
     11       7.8322     -0.00000
     12       8.4720      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1463      1.00000
      2      -6.8093      1.00000
      3      -4.7437      1.00000
      4      -1.9282      1.00000
      5       1.2194      1.00000
      6       2.8540     -0.01938
      7       4.1290     -0.00000
      8       5.2294     -0.00000
      9       6.0411     -0.00000
     10       7.2316     -0.00000
     11       7.8322     -0.00000
     12       8.4720      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1463      1.00000
      2      -6.8093      1.00000
      3      -4.7437      1.00000
      4      -1.9282      1.00000
      5       1.2194      1.00000
      6       2.8540     -0.01938
      7       4.1290     -0.00000
      8       5.2294     -0.00000
      9       6.0411     -0.00000
     10       7.2316     -0.00000
     11       7.8322     -0.00000
     12       8.4720      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1463      1.00000
      2      -6.8093      1.00000
      3      -4.7437      1.00000
      4      -1.9282      1.00000
      5       1.2194      1.00000
      6       2.8540     -0.01938
      7       4.1290     -0.00000
      8       5.2294     -0.00000
      9       6.0411     -0.00000
     10       7.2316     -0.00000
     11       7.8322     -0.00000
     12       8.4720      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1463      1.00000
      2      -6.8093      1.00000
      3      -4.7437      1.00000
      4      -1.9282      1.00000
      5       1.2194      1.00000
      6       2.8540     -0.01938
      7       4.1290     -0.00000
      8       5.2294     -0.00000
      9       6.0411     -0.00000
     10       7.2316     -0.00000
     11       7.8322     -0.00000
     12       8.4720      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1463      1.00000
      2      -6.8093      1.00000
      3      -4.7437      1.00000
      4      -1.9282      1.00000
      5       1.2194      1.00000
      6       2.8540     -0.01938
      7       4.1290     -0.00000
      8       5.2294     -0.00000
      9       6.0411     -0.00000
     10       7.2316     -0.00000
     11       7.8322     -0.00000
     12       8.4720      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1480      1.00000
      2      -4.8122      1.00000
      3      -2.7539      1.00000
      4      -0.7619      1.00000
      5      -0.0427      1.00000
      6       1.0038      1.00000
      7       2.8240      0.00860
      8       3.4007     -0.00000
      9       5.4109     -0.00000
     10       6.6755     -0.00000
     11       7.3356     -0.00000
     12       8.2910      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1480      1.00000
      2      -4.8122      1.00000
      3      -2.7539      1.00000
      4      -0.7619      1.00000
      5      -0.0427      1.00000
      6       1.0038      1.00000
      7       2.8240      0.00860
      8       3.4007     -0.00000
      9       5.4109     -0.00000
     10       6.6755     -0.00000
     11       7.3356     -0.00000
     12       8.2910      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1480      1.00000
      2      -4.8122      1.00000
      3      -2.7539      1.00000
      4      -0.7619      1.00000
      5      -0.0427      1.00000
      6       1.0038      1.00000
      7       2.8240      0.00860
      8       3.4007     -0.00000
      9       5.4109     -0.00000
     10       6.6755     -0.00000
     11       7.3356     -0.00000
     12       8.2910      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1480      1.00000
      2      -4.8122      1.00000
      3      -2.7539      1.00000
      4      -0.7619      1.00000
      5      -0.0427      1.00000
      6       1.0038      1.00000
      7       2.8240      0.00860
      8       3.4007     -0.00000
      9       5.4109     -0.00000
     10       6.6755     -0.00000
     11       7.3356     -0.00000
     12       8.2909      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1480      1.00000
      2      -4.8122      1.00000
      3      -2.7539      1.00000
      4      -0.7619      1.00000
      5      -0.0427      1.00000
      6       1.0038      1.00000
      7       2.8240      0.00860
      8       3.4007     -0.00000
      9       5.4109     -0.00000
     10       6.6755     -0.00000
     11       7.3356     -0.00000
     12       8.2910      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1480      1.00000
      2      -4.8122      1.00000
      3      -2.7539      1.00000
      4      -0.7619      1.00000
      5      -0.0427      1.00000
      6       1.0038      1.00000
      7       2.8240      0.00860
      8       3.4007     -0.00000
      9       5.4109     -0.00000
     10       6.6755     -0.00000
     11       7.3356     -0.00000
     12       8.2910      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6745      1.00000
      2      -3.6129      1.00000
      3      -2.3920      1.00000
      4      -2.3037      1.00000
      5      -0.5843      1.00000
      6       0.2626      1.00000
      7       2.5203      0.96104
      8       2.9083     -0.03546
      9       5.3677     -0.00000
     10       5.8692     -0.00000
     11       6.9551     -0.00000
     12       8.1046     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6745      1.00000
      2      -3.6129      1.00000
      3      -2.3920      1.00000
      4      -2.3037      1.00000
      5      -0.5843      1.00000
      6       0.2626      1.00000
      7       2.5203      0.96105
      8       2.9083     -0.03546
      9       5.3677     -0.00000
     10       5.8692     -0.00000
     11       6.9551     -0.00000
     12       8.1046     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6745      1.00000
      2      -3.6129      1.00000
      3      -2.3920      1.00000
      4      -2.3037      1.00000
      5      -0.5843      1.00000
      6       0.2626      1.00000
      7       2.5203      0.96105
      8       2.9083     -0.03546
      9       5.3677     -0.00000
     10       5.8692     -0.00000
     11       6.9551     -0.00000
     12       8.1046     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3958      1.00000
      2      -7.0593      1.00000
      3      -4.9952      1.00000
      4      -2.1739      1.00000
      5       1.0352      1.00000
      6       4.3983     -0.00000
      7       5.0715     -0.00000
      8       5.6300     -0.00000
      9       6.3691     -0.00000
     10       6.5512     -0.00000
     11       7.1409     -0.00000
     12       7.9964     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3958      1.00000
      2      -7.0593      1.00000
      3      -4.9952      1.00000
      4      -2.1739      1.00000
      5       1.0352      1.00000
      6       4.3983     -0.00000
      7       5.0715     -0.00000
      8       5.6300     -0.00000
      9       6.3691     -0.00000
     10       6.5512     -0.00000
     11       7.1409     -0.00000
     12       7.9964     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3958      1.00000
      2      -7.0593      1.00000
      3      -4.9952      1.00000
      4      -2.1739      1.00000
      5       1.0352      1.00000
      6       4.3983     -0.00000
      7       5.0715     -0.00000
      8       5.6300     -0.00000
      9       6.3691     -0.00000
     10       6.5512     -0.00000
     11       7.1409     -0.00000
     12       7.9964     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6502      1.00000
      2      -5.3134      1.00000
      3      -3.2476      1.00000
      4      -0.4947      1.00000
      5       1.4723      1.00000
      6       2.6255      0.65272
      7       3.2015     -0.00048
      8       4.2206     -0.00000
      9       4.7837     -0.00000
     10       5.5628     -0.00000
     11       6.6679     -0.00000
     12       7.3668     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6502      1.00000
      2      -5.3134      1.00000
      3      -3.2476      1.00000
      4      -0.4947      1.00000
      5       1.4723      1.00000
      6       2.6255      0.65275
      7       3.2015     -0.00048
      8       4.2206     -0.00000
      9       4.7837     -0.00000
     10       5.5628     -0.00000
     11       6.6679     -0.00000
     12       7.3668     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6502      1.00000
      2      -5.3134      1.00000
      3      -3.2476      1.00000
      4      -0.4947      1.00000
      5       1.4723      1.00000
      6       2.6255      0.65275
      7       3.2015     -0.00048
      8       4.2206     -0.00000
      9       4.7837     -0.00000
     10       5.5628     -0.00000
     11       6.6679     -0.00000
     12       7.3668     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6502      1.00000
      2      -5.3134      1.00000
      3      -3.2476      1.00000
      4      -0.4947      1.00000
      5       1.4723      1.00000
      6       2.6255      0.65272
      7       3.2015     -0.00048
      8       4.2206     -0.00000
      9       4.7837     -0.00000
     10       5.5628     -0.00000
     11       6.6679     -0.00000
     12       7.3668     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6502      1.00000
      2      -5.3134      1.00000
      3      -3.2476      1.00000
      4      -0.4947      1.00000
      5       1.4723      1.00000
      6       2.6255      0.65274
      7       3.2015     -0.00048
      8       4.2206     -0.00000
      9       4.7837     -0.00000
     10       5.5628     -0.00000
     11       6.6679     -0.00000
     12       7.3668     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6502      1.00000
      2      -5.3134      1.00000
      3      -3.2476      1.00000
      4      -0.4947      1.00000
      5       1.4723      1.00000
      6       2.6255      0.65273
      7       3.2015     -0.00048
      8       4.2206     -0.00000
      9       4.7837     -0.00000
     10       5.5628     -0.00000
     11       6.6679     -0.00000
     12       7.3668     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3980      1.00000
      2      -3.0748      1.00000
      3      -1.6630      1.00000
      4      -1.1306      1.00000
      5      -0.2828      1.00000
      6       1.6170      1.00000
      7       2.1427      1.00073
      8       3.5281     -0.00000
      9       4.4734     -0.00000
     10       5.0851     -0.00000
     11       5.4858     -0.00000
     12       7.0861     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3980      1.00000
      2      -3.0748      1.00000
      3      -1.6630      1.00000
      4      -1.1306      1.00000
      5      -0.2828      1.00000
      6       1.6170      1.00000
      7       2.1427      1.00073
      8       3.5281     -0.00000
      9       4.4734     -0.00000
     10       5.0851     -0.00000
     11       5.4858     -0.00000
     12       7.0861     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3980      1.00000
      2      -3.0748      1.00000
      3      -1.6630      1.00000
      4      -1.1306      1.00000
      5      -0.2828      1.00000
      6       1.6170      1.00000
      7       2.1427      1.00073
      8       3.5281     -0.00000
      9       4.4735     -0.00000
     10       5.0851     -0.00000
     11       5.4858     -0.00000
     12       7.0861     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3980      1.00000
      2      -3.0748      1.00000
      3      -1.6630      1.00000
      4      -1.1306      1.00000
      5      -0.2828      1.00000
      6       1.6170      1.00000
      7       2.1427      1.00073
      8       3.5281     -0.00000
      9       4.4735     -0.00000
     10       5.0851     -0.00000
     11       5.4858     -0.00000
     12       7.0861     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3980      1.00000
      2      -3.0748      1.00000
      3      -1.6630      1.00000
      4      -1.1306      1.00000
      5      -0.2828      1.00000
      6       1.6170      1.00000
      7       2.1427      1.00073
      8       3.5281     -0.00000
      9       4.4735     -0.00000
     10       5.0851     -0.00000
     11       5.4858     -0.00000
     12       7.0861     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3980      1.00000
      2      -3.0748      1.00000
      3      -1.6630      1.00000
      4      -1.1306      1.00000
      5      -0.2828      1.00000
      6       1.6170      1.00000
      7       2.1427      1.00073
      8       3.5281     -0.00000
      9       4.4734     -0.00000
     10       5.0851     -0.00000
     11       5.4858     -0.00000
     12       7.0861     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6500      1.00000
      2      -3.3226      1.00000
      3      -1.2938      1.00000
      4       0.6473      1.00000
      5       0.7204      1.00000
      6       1.3271      1.00000
      7       2.1332      1.00058
      8       2.5795      0.81562
      9       3.9951     -0.00000
     10       4.7238     -0.00000
     11       4.9240     -0.00000
     12       6.8734     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6500      1.00000
      2      -3.3226      1.00000
      3      -1.2938      1.00000
      4       0.6473      1.00000
      5       0.7204      1.00000
      6       1.3271      1.00000
      7       2.1332      1.00058
      8       2.5795      0.81563
      9       3.9951     -0.00000
     10       4.7238     -0.00000
     11       4.9240     -0.00000
     12       6.8716     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6500      1.00000
      2      -3.3226      1.00000
      3      -1.2938      1.00000
      4       0.6473      1.00000
      5       0.7204      1.00000
      6       1.3271      1.00000
      7       2.1332      1.00058
      8       2.5795      0.81560
      9       3.9951     -0.00000
     10       4.7238     -0.00000
     11       4.9240     -0.00000
     12       6.8717     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1925      1.00000
      2      -2.1178      1.00000
      3      -0.9112      1.00000
      4      -0.8689      1.00000
      5       0.5282      1.00000
      6       0.7343      1.00000
      7       1.6194      1.00000
      8       1.8397      1.00000
      9       3.9875     -0.00000
     10       4.3289     -0.00000
     11       4.7167     -0.00000
     12       6.7879     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1925      1.00000
      2      -2.1178      1.00000
      3      -0.9112      1.00000
      4      -0.8689      1.00000
      5       0.5282      1.00000
      6       0.7343      1.00000
      7       1.6194      1.00000
      8       1.8397      1.00000
      9       3.9875     -0.00000
     10       4.3289     -0.00000
     11       4.7167     -0.00000
     12       6.7879     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1925      1.00000
      2      -2.1178      1.00000
      3      -0.9112      1.00000
      4      -0.8689      1.00000
      5       0.5282      1.00000
      6       0.7343      1.00000
      7       1.6194      1.00000
      8       1.8397      1.00000
      9       3.9875     -0.00000
     10       4.3288     -0.00000
     11       4.7167     -0.00000
     12       6.7879     -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
  8.083  13.800   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.800  23.552   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.879   0.000   0.000   5.469   0.000   0.000
 -0.002  -0.003   0.000   1.880  -0.000   0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.469
  0.000   0.000   5.469   0.000   0.000  15.775   0.000   0.000
 -0.006  -0.010   0.000   5.472  -0.000   0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.083  13.800  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.800  23.552  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.879   0.000   0.000   5.469   0.000   0.000
 -0.002  -0.003   0.000   1.880  -0.000   0.000   5.472  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.469
 -0.000  -0.000   5.469   0.000   0.000  15.775   0.000   0.000
 -0.006  -0.010   0.000   5.472  -0.000   0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
117.514 -62.746   0.000  -0.298  -0.000  -0.000   0.010   0.000
-62.746  33.503  -0.000   0.148   0.000   0.000  -0.004  -0.000
  0.000  -0.000   2.092  -0.000   0.000  -0.325   0.000  -0.000
 -0.298   0.148  -0.000   1.649   0.000   0.000  -0.254  -0.000
 -0.000   0.000   0.000   0.000   2.092  -0.000  -0.000  -0.325
 -0.000   0.000  -0.325   0.000  -0.000   0.050  -0.000   0.000
  0.010  -0.004   0.000  -0.254  -0.000  -0.000   0.039   0.000
  0.000  -0.000  -0.000  -0.000  -0.325   0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.003   0.001   0.000   0.002  -0.000  -0.000  -0.000   0.000
  0.001  -0.001  -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
  0.002  -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


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


    FORLOC:  cpu time      0.0008: real time      0.0008
    FORHF :  cpu time    101.0450: real time    101.4220
    FORNL :  cpu time      0.0456: real time      0.0457
    FORCOR:  cpu time      1.1420: real time      1.1444
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.326E-06 0.139E-04 0.156E+03   0.418E-13 0.242E-13 -.155E+03   0.581E-06 -.160E-04 -.944E+00
   0.947E-05 0.123E-04 0.515E+02   -.128E-12 -.808E-13 -.519E+02   -.939E-05 -.115E-04 0.434E+00
   0.710E-05 -.113E-04 -.515E+02   0.130E-12 0.805E-13 0.519E+02   -.617E-05 0.102E-04 -.434E+00
   -.122E-05 -.155E-04 -.156E+03   -.397E-13 -.246E-13 0.155E+03   0.345E-05 0.184E-04 0.944E+00
 -----------------------------------------------------------------------------------------------
   0.166E-04 -.420E-06 0.307E-04   0.416E-14 -.674E-15 -.284E-13   -.115E-04 0.106E-05 -.285E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000002     -0.034573
      1.42873      0.82488      2.33311        -0.000001      0.000001     -0.026878
      2.85746      1.64976      4.66621         0.000000     -0.000001      0.026730
      0.00000      0.00000      6.99932         0.000001      0.000002      0.034721
 -----------------------------------------------------------------------------------
    total drift:                                0.000005      0.000001      0.000029


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92853587 eV

  energy  without entropy=      -10.92719842  energy(sigma->0) =      -10.92809005
 


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


    POTLOK:  cpu time      1.1474: real time      1.1499


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




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


    WAVPRE:  cpu time      0.6765: real time      0.8097
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0318: real time      0.0319
    POTLOK:  cpu time      1.1477: real time      1.1502
    EDDIAG:  cpu time    138.8347: real time    139.3779
    CHARGE:  cpu time      0.0777: real time      0.0780
 writing wavefunctions
     LOOP+:  cpu time   3856.8895: real time   3871.8954


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


    POTLOK:  cpu time      0.3769: real time      0.3780
    SETDIJ:  cpu time      0.7697: real time      0.7709
    TRIAL :  cpu time    137.9329: real time    138.4565
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0778: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    139.1608: real time    139.7451

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7156055E-05  (-0.7462972E-04)
 number of electron      12.0000000 magnetization       0.0000055
 augmentation part       -0.0022595 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.20816487
  -Hartree energ DENC   =      -508.73971617
  -exchange      EXHF   =        26.50258776
  -V(xc)+E(xc)   XCENC  =       -66.88955082
  PAW double counting   =     82591.67871200   -82510.91868549
  entropy T*S    EENTRO =        -0.00097044
  eigenvalues    EBANDS =       -34.67848995
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92853572 eV

  energy without entropy =      -10.92756528  energy(sigma->0) =      -10.92821224
  exchange ACFDT corr.  =        -0.00299776  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3802: real time      0.3814
    SETDIJ:  cpu time      0.7702: real time      0.7715
    TRIAL :  cpu time    137.9973: real time    138.5226
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0778: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    139.2277: real time    139.7558

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5622559E-04  (-0.4857615E-04)
 number of electron      12.0000000 magnetization       0.0000050
 augmentation part       -0.0022574 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.20816487
  -Hartree energ DENC   =      -508.64869434
  -exchange      EXHF   =        26.50210721
  -V(xc)+E(xc)   XCENC  =       -66.88972118
  PAW double counting   =     82596.85748132   -82516.09741845
  entropy T*S    EENTRO =        -0.00095277
  eigenvalues    EBANDS =       -34.76897409
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92859195 eV

  energy without entropy =      -10.92763917  energy(sigma->0) =      -10.92827435
  exchange ACFDT corr.  =        -0.00298098  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3791: real time      0.3802
    SETDIJ:  cpu time      0.7698: real time      0.7711
    TRIAL :  cpu time    138.1384: real time    138.6663
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0777: real time      0.0780
    --------------------------------------------
      LOOP:  cpu time    139.3672: real time    139.8978

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3365961E-04  (-0.2659212E-04)
 number of electron      12.0000000 magnetization       0.0000045
 augmentation part       -0.0022562 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.20816487
  -Hartree energ DENC   =      -508.59213168
  -exchange      EXHF   =        26.50174382
  -V(xc)+E(xc)   XCENC  =       -66.88984984
  PAW double counting   =     82605.68605428   -82524.92597621
  entropy T*S    EENTRO =        -0.00094661
  eigenvalues    EBANDS =       -34.82511121
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92862561 eV

  energy without entropy =      -10.92767900  energy(sigma->0) =      -10.92831007
  exchange ACFDT corr.  =        -0.00296790  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3797: real time      0.3809
    SETDIJ:  cpu time      0.7699: real time      0.7712
    TRIAL :  cpu time    137.9968: real time    138.5245
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0779: real time      0.0782
    --------------------------------------------
      LOOP:  cpu time    139.2265: real time    139.7570

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1979593E-04  (-0.1562090E-04)
 number of electron      12.0000000 magnetization       0.0000040
 augmentation part       -0.0022547 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.20816487
  -Hartree energ DENC   =      -508.60513168
  -exchange      EXHF   =        26.50169025
  -V(xc)+E(xc)   XCENC  =       -66.88987004
  PAW double counting   =     82615.29993138   -82534.53987518
  entropy T*S    EENTRO =        -0.00094733
  eigenvalues    EBANDS =       -34.81204155
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92864540 eV

  energy without entropy =      -10.92769807  energy(sigma->0) =      -10.92832963
  exchange ACFDT corr.  =        -0.00296512  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3794: real time      0.3806
    SETDIJ:  cpu time      0.7696: real time      0.7710
    TRIAL :  cpu time    138.1842: real time    138.7143
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0778: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    139.4131: real time    139.9461

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1097828E-04  (-0.6880132E-05)
 number of electron      12.0000000 magnetization       0.0000035
 augmentation part       -0.0022524 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.20816487
  -Hartree energ DENC   =      -508.64193904
  -exchange      EXHF   =        26.50177968
  -V(xc)+E(xc)   XCENC  =       -66.88984076
  PAW double counting   =     82625.51387396   -82544.75385194
  entropy T*S    EENTRO =        -0.00094814
  eigenvalues    EBANDS =       -34.77532898
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92865638 eV

  energy without entropy =      -10.92770824  energy(sigma->0) =      -10.92834033
  exchange ACFDT corr.  =        -0.00296750  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3798: real time      0.3809
    SETDIJ:  cpu time      0.7715: real time      0.7728
    TRIAL :  cpu time    138.6381: real time    139.1754
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time    139.0078: real time    139.5399
    CHARGE:  cpu time      0.0777: real time      0.0780
    --------------------------------------------
      LOOP:  cpu time    278.8772: real time    279.9492

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4962361E-05  (-0.4346598E-05)
 number of electron      12.0000000 magnetization       0.0000030
 augmentation part       -0.0022491 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       277.20816487
  -Hartree energ DENC   =      -508.65870680
  -exchange      EXHF   =        26.50181648
  -V(xc)+E(xc)   XCENC  =       -66.88982454
  PAW double counting   =     82636.00801055   -82555.24801679
  entropy T*S    EENTRO =        -0.00094676
  eigenvalues    EBANDS =       -34.75861149
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92866134 eV

  energy without entropy =      -10.92771458  energy(sigma->0) =      -10.92834575
  exchange ACFDT corr.  =        -0.00296865  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0552


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3784       2 -70.4116       3 -70.4116       4 -70.3778
 
 
 
 E-fermi :   2.6630     XC(G=0):  -4.7736     alpha+bet : -8.1680

 Fermi energy:         2.6629540220

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3692      1.00000
      2     -10.0435      1.00000
      3      -7.9953      1.00000
      4      -5.2027      1.00000
      5      -1.8928      1.00000
      6       2.0959      1.00023
      7       4.5355     -0.00000
      8       6.5279     -0.00000
      9       6.7365     -0.00000
     10      10.8538      0.00000
     11      10.8685      0.00000
     12      15.5451      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1213      1.00000
      2      -9.7951      1.00000
      3      -7.7452      1.00000
      4      -4.9478      1.00000
      5      -1.6429      1.00000
      6       2.3409      1.02251
      7       4.7464     -0.00000
      8       6.7339     -0.00000
      9       6.9369     -0.00000
     10      10.9923      0.00000
     11      11.0383      0.00000
     12      12.3236      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1213      1.00000
      2      -9.7951      1.00000
      3      -7.7452      1.00000
      4      -4.9478      1.00000
      5      -1.6429      1.00000
      6       2.3409      1.02251
      7       4.7464     -0.00000
      8       6.7339     -0.00000
      9       6.9369     -0.00000
     10      10.9923      0.00000
     11      11.0383      0.00000
     12      12.3236      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1213      1.00000
      2      -9.7951      1.00000
      3      -7.7452      1.00000
      4      -4.9478      1.00000
      5      -1.6429      1.00000
      6       2.3409      1.02251
      7       4.7464     -0.00000
      8       6.7339     -0.00000
      9       6.9369     -0.00000
     10      10.9923      0.00000
     11      11.0383      0.00000
     12      12.3236      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3769      1.00000
      2      -9.0498      1.00000
      3      -6.9945      1.00000
      4      -4.1857      1.00000
      5      -0.8976      1.00000
      6       3.0406     -0.01134
      7       5.3599     -0.00000
      8       7.2822     -0.00000
      9       7.4714     -0.00000
     10       8.5887      0.00000
     11       9.4438      0.00000
     12      11.1650      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3769      1.00000
      2      -9.0498      1.00000
      3      -6.9945      1.00000
      4      -4.1857      1.00000
      5      -0.8976      1.00000
      6       3.0406     -0.01134
      7       5.3599     -0.00000
      8       7.2822     -0.00000
      9       7.4714     -0.00000
     10       8.5887      0.00000
     11       9.4438      0.00000
     12      11.1650      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3769      1.00000
      2      -9.0498      1.00000
      3      -6.9945      1.00000
      4      -4.1857      1.00000
      5      -0.8976      1.00000
      6       3.0406     -0.01134
      7       5.3599     -0.00000
      8       7.2822     -0.00000
      9       7.4714     -0.00000
     10       8.5887      0.00000
     11       9.4438      0.00000
     12      11.1650      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1348      1.00000
      2      -7.8057      1.00000
      3      -5.7418      1.00000
      4      -2.9236      1.00000
      5       0.3203      1.00000
      6       3.8692     -0.00000
      7       4.7895     -0.00000
      8       5.8325     -0.00000
      9       6.4782     -0.00000
     10       7.6318     -0.00000
     11       8.3952      0.00000
     12       8.8084      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1348      1.00000
      2      -7.8057      1.00000
      3      -5.7418      1.00000
      4      -2.9236      1.00000
      5       0.3203      1.00000
      6       3.8692     -0.00000
      7       4.7895     -0.00000
      8       5.8325     -0.00000
      9       6.4782     -0.00000
     10       7.6318     -0.00000
     11       8.3955      0.00000
     12       9.1945      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1348      1.00000
      2      -7.8057      1.00000
      3      -5.7418      1.00000
      4      -2.9236      1.00000
      5       0.3203      1.00000
      6       3.8692     -0.00000
      7       4.7895     -0.00000
      8       5.8325     -0.00000
      9       6.4782     -0.00000
     10       7.6318     -0.00000
     11       8.3952      0.00000
     12       8.8477      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3903      1.00000
      2      -6.0595      1.00000
      3      -3.9881      1.00000
      4      -1.2173      1.00000
      5       0.7698      1.00000
      6       1.9777      1.00001
      7       2.5372      0.93499
      8       4.2682     -0.00000
      9       5.8080     -0.00000
     10       6.8596     -0.00000
     11       7.9108     -0.00000
     12      10.0838      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3903      1.00000
      2      -6.0595      1.00000
      3      -3.9881      1.00000
      4      -1.2173      1.00000
      5       0.7698      1.00000
      6       1.9777      1.00001
      7       2.5372      0.93499
      8       4.2682     -0.00000
      9       5.8080     -0.00000
     10       6.8596     -0.00000
     11       7.9108     -0.00000
     12      10.1071      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3903      1.00000
      2      -6.0595      1.00000
      3      -3.9881      1.00000
      4      -1.2173      1.00000
      5       0.7698      1.00000
      6       1.9777      1.00001
      7       2.5372      0.93500
      8       4.2682     -0.00000
      9       5.8080     -0.00000
     10       6.8596     -0.00000
     11       7.9108     -0.00000
     12      10.1479      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1375      1.00000
      2      -3.8156      1.00000
      3      -2.3933      1.00000
      4      -1.8465      1.00000
      5      -1.0093      1.00000
      6       0.9253      1.00000
      7       1.5303      1.00000
      8       3.9011     -0.00000
      9       4.2903     -0.00000
     10       6.7688     -0.00000
     11       7.7077     -0.00000
     12       9.7909      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1375      1.00000
      2      -3.8156      1.00000
      3      -2.3933      1.00000
      4      -1.8465      1.00000
      5      -1.0093      1.00000
      6       0.9253      1.00000
      7       1.5303      1.00000
      8       3.9011     -0.00000
      9       4.2903     -0.00000
     10       6.7688     -0.00000
     11       7.7077     -0.00000
     12       9.7909      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1375      1.00000
      2      -3.8156      1.00000
      3      -2.3933      1.00000
      4      -1.8465      1.00000
      5      -1.0093      1.00000
      6       0.9253      1.00000
      7       1.5303      1.00000
      8       3.9011     -0.00000
      9       4.2903     -0.00000
     10       6.7688     -0.00000
     11       7.7077     -0.00000
     12       9.7909      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6251      1.00000
      2      -9.2983      1.00000
      3      -7.2448      1.00000
      4      -4.4394      1.00000
      5      -1.1452      1.00000
      6       2.8137      0.02332
      7       5.1610     -0.00000
      8       7.1347     -0.00000
      9       7.3184     -0.00000
     10      10.4187      0.00000
     11      10.4376      0.00000
     12      11.1837      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.6251      1.00000
      2      -9.2983      1.00000
      3      -7.2448      1.00000
      4      -4.4394      1.00000
      5      -1.1452      1.00000
      6       2.8137      0.02332
      7       5.1610     -0.00000
      8       7.1347     -0.00000
      9       7.3184     -0.00000
     10      10.4192      0.00000
     11      10.4368      0.00000
     12      11.2775      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6251      1.00000
      2      -9.2983      1.00000
      3      -7.2448      1.00000
      4      -4.4394      1.00000
      5      -1.1452      1.00000
      6       2.8137      0.02332
      7       5.1610     -0.00000
      8       7.1347     -0.00000
      9       7.3184     -0.00000
     10      10.4187      0.00000
     11      10.4376      0.00000
     12      11.1916      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6321      1.00000
      2      -8.3038      1.00000
      3      -6.2434      1.00000
      4      -3.4270      1.00000
      5      -0.1597      1.00000
      6       3.6842     -0.00000
      7       5.8621     -0.00000
      8       6.6830     -0.00000
      9       7.7142     -0.00000
     10       7.9493     -0.00000
     11       8.2868      0.00000
     12       9.1640      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6321      1.00000
      2      -8.3038      1.00000
      3      -6.2434      1.00000
      4      -3.4270      1.00000
      5      -0.1597      1.00000
      6       3.6842     -0.00000
      7       5.8621     -0.00000
      8       6.6830     -0.00000
      9       7.7142     -0.00000
     10       7.9493     -0.00000
     11       8.2868      0.00000
     12       9.1639      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6321      1.00000
      2      -8.3038      1.00000
      3      -6.2434      1.00000
      4      -3.4270      1.00000
      5      -0.1597      1.00000
      6       3.6842     -0.00000
      7       5.8621     -0.00000
      8       6.6830     -0.00000
      9       7.7142     -0.00000
     10       7.9493     -0.00000
     11       8.2868      0.00000
     12       9.1640      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6321      1.00000
      2      -8.3038      1.00000
      3      -6.2434      1.00000
      4      -3.4270      1.00000
      5      -0.1597      1.00000
      6       3.6842     -0.00000
      7       5.8621     -0.00000
      8       6.6830     -0.00000
      9       7.7142     -0.00000
     10       7.9493     -0.00000
     11       8.2868      0.00000
     12       9.1639      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6321      1.00000
      2      -8.3038      1.00000
      3      -6.2434      1.00000
      4      -3.4270      1.00000
      5      -0.1597      1.00000
      6       3.6842     -0.00000
      7       5.8621     -0.00000
      8       6.6830     -0.00000
      9       7.7142     -0.00000
     10       7.9493     -0.00000
     11       8.2868      0.00000
     12       9.1640      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6321      1.00000
      2      -8.3038      1.00000
      3      -6.2434      1.00000
      4      -3.4270      1.00000
      5      -0.1597      1.00000
      6       3.6842     -0.00000
      7       5.8621     -0.00000
      8       6.6830     -0.00000
      9       7.7142     -0.00000
     10       7.9493     -0.00000
     11       8.2868      0.00000
     12       9.1640      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1393      1.00000
      2      -6.8090      1.00000
      3      -4.7399      1.00000
      4      -1.9282      1.00000
      5       1.2211      1.00000
      6       2.8605     -0.02240
      7       4.1290     -0.00000
      8       5.2283     -0.00000
      9       6.0451     -0.00000
     10       7.2285     -0.00000
     11       7.8375     -0.00000
     12       8.4727      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1393      1.00000
      2      -6.8090      1.00000
      3      -4.7399      1.00000
      4      -1.9282      1.00000
      5       1.2211      1.00000
      6       2.8605     -0.02240
      7       4.1290     -0.00000
      8       5.2283     -0.00000
      9       6.0451     -0.00000
     10       7.2285     -0.00000
     11       7.8375     -0.00000
     12       8.4727      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1393      1.00000
      2      -6.8090      1.00000
      3      -4.7399      1.00000
      4      -1.9282      1.00000
      5       1.2211      1.00000
      6       2.8605     -0.02240
      7       4.1290     -0.00000
      8       5.2283     -0.00000
      9       6.0451     -0.00000
     10       7.2285     -0.00000
     11       7.8375     -0.00000
     12       8.4727      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1393      1.00000
      2      -6.8090      1.00000
      3      -4.7399      1.00000
      4      -1.9282      1.00000
      5       1.2211      1.00000
      6       2.8605     -0.02240
      7       4.1290     -0.00000
      8       5.2283     -0.00000
      9       6.0451     -0.00000
     10       7.2285     -0.00000
     11       7.8375     -0.00000
     12       8.4727      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1393      1.00000
      2      -6.8090      1.00000
      3      -4.7399      1.00000
      4      -1.9282      1.00000
      5       1.2211      1.00000
      6       2.8605     -0.02240
      7       4.1290     -0.00000
      8       5.2283     -0.00000
      9       6.0451     -0.00000
     10       7.2285     -0.00000
     11       7.8375     -0.00000
     12       8.4727      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1393      1.00000
      2      -6.8090      1.00000
      3      -4.7399      1.00000
      4      -1.9282      1.00000
      5       1.2211      1.00000
      6       2.8605     -0.02240
      7       4.1290     -0.00000
      8       5.2283     -0.00000
      9       6.0451     -0.00000
     10       7.2285     -0.00000
     11       7.8375     -0.00000
     12       8.4727      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1410      1.00000
      2      -4.8120      1.00000
      3      -2.7499      1.00000
      4      -0.7551      1.00000
      5      -0.0423      1.00000
      6       1.0037      1.00000
      7       2.8270      0.00577
      8       3.4028     -0.00000
      9       5.4113     -0.00000
     10       6.6765     -0.00000
     11       7.3384     -0.00000
     12       8.2921      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1410      1.00000
      2      -4.8120      1.00000
      3      -2.7499      1.00000
      4      -0.7551      1.00000
      5      -0.0423      1.00000
      6       1.0037      1.00000
      7       2.8270      0.00576
      8       3.4028     -0.00000
      9       5.4113     -0.00000
     10       6.6765     -0.00000
     11       7.3384     -0.00000
     12       8.2921      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1410      1.00000
      2      -4.8120      1.00000
      3      -2.7499      1.00000
      4      -0.7551      1.00000
      5      -0.0423      1.00000
      6       1.0037      1.00000
      7       2.8270      0.00577
      8       3.4028     -0.00000
      9       5.4113     -0.00000
     10       6.6765     -0.00000
     11       7.3384     -0.00000
     12       8.2921      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1410      1.00000
      2      -4.8120      1.00000
      3      -2.7499      1.00000
      4      -0.7551      1.00000
      5      -0.0423      1.00000
      6       1.0037      1.00000
      7       2.8270      0.00577
      8       3.4028     -0.00000
      9       5.4113     -0.00000
     10       6.6765     -0.00000
     11       7.3384     -0.00000
     12       8.2921      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1410      1.00000
      2      -4.8120      1.00000
      3      -2.7499      1.00000
      4      -0.7551      1.00000
      5      -0.0423      1.00000
      6       1.0037      1.00000
      7       2.8270      0.00577
      8       3.4028     -0.00000
      9       5.4113     -0.00000
     10       6.6765     -0.00000
     11       7.3384     -0.00000
     12       8.2921      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1410      1.00000
      2      -4.8120      1.00000
      3      -2.7499      1.00000
      4      -0.7551      1.00000
      5      -0.0423      1.00000
      6       1.0037      1.00000
      7       2.8270      0.00577
      8       3.4028     -0.00000
      9       5.4113     -0.00000
     10       6.6765     -0.00000
     11       7.3384     -0.00000
     12       8.2921      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6678      1.00000
      2      -3.6052      1.00000
      3      -2.3918      1.00000
      4      -2.3034      1.00000
      5      -0.5802      1.00000
      6       0.2660      1.00000
      7       2.5192      0.96647
      8       2.9089     -0.03546
      9       5.3691     -0.00000
     10       5.8703     -0.00000
     11       6.9609     -0.00000
     12       8.1042     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6678      1.00000
      2      -3.6052      1.00000
      3      -2.3918      1.00000
      4      -2.3034      1.00000
      5      -0.5802      1.00000
      6       0.2660      1.00000
      7       2.5192      0.96647
      8       2.9089     -0.03546
      9       5.3691     -0.00000
     10       5.8703     -0.00000
     11       6.9609     -0.00000
     12       8.1042     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6678      1.00000
      2      -3.6052      1.00000
      3      -2.3918      1.00000
      4      -2.3034      1.00000
      5      -0.5802      1.00000
      6       0.2660      1.00000
      7       2.5192      0.96646
      8       2.9089     -0.03546
      9       5.3691     -0.00000
     10       5.8703     -0.00000
     11       6.9609     -0.00000
     12       8.1042     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3889      1.00000
      2      -7.0590      1.00000
      3      -4.9914      1.00000
      4      -2.1740      1.00000
      5       1.0367      1.00000
      6       4.4007     -0.00000
      7       5.0774     -0.00000
      8       5.6334     -0.00000
      9       6.3693     -0.00000
     10       6.5511     -0.00000
     11       7.1390     -0.00000
     12       8.0001     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3889      1.00000
      2      -7.0590      1.00000
      3      -4.9914      1.00000
      4      -2.1740      1.00000
      5       1.0367      1.00000
      6       4.4007     -0.00000
      7       5.0774     -0.00000
      8       5.6334     -0.00000
      9       6.3693     -0.00000
     10       6.5511     -0.00000
     11       7.1390     -0.00000
     12       8.0001     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3889      1.00000
      2      -7.0590      1.00000
      3      -4.9914      1.00000
      4      -2.1740      1.00000
      5       1.0367      1.00000
      6       4.4007     -0.00000
      7       5.0774     -0.00000
      8       5.6334     -0.00000
      9       6.3693     -0.00000
     10       6.5511     -0.00000
     11       7.1390     -0.00000
     12       8.0001     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6432      1.00000
      2      -5.3132      1.00000
      3      -3.2437      1.00000
      4      -0.4945      1.00000
      5       1.4786      1.00000
      6       2.6271      0.65354
      7       3.2018     -0.00048
      8       4.2268     -0.00000
      9       4.7874     -0.00000
     10       5.5631     -0.00000
     11       6.6662     -0.00000
     12       7.3689     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6432      1.00000
      2      -5.3132      1.00000
      3      -3.2437      1.00000
      4      -0.4945      1.00000
      5       1.4786      1.00000
      6       2.6271      0.65352
      7       3.2018     -0.00048
      8       4.2268     -0.00000
      9       4.7874     -0.00000
     10       5.5631     -0.00000
     11       6.6662     -0.00000
     12       7.3689     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6432      1.00000
      2      -5.3132      1.00000
      3      -3.2437      1.00000
      4      -0.4945      1.00000
      5       1.4786      1.00000
      6       2.6271      0.65351
      7       3.2018     -0.00048
      8       4.2268     -0.00000
      9       4.7874     -0.00000
     10       5.5631     -0.00000
     11       6.6662     -0.00000
     12       7.3689     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6432      1.00000
      2      -5.3132      1.00000
      3      -3.2437      1.00000
      4      -0.4945      1.00000
      5       1.4786      1.00000
      6       2.6271      0.65353
      7       3.2018     -0.00048
      8       4.2268     -0.00000
      9       4.7874     -0.00000
     10       5.5631     -0.00000
     11       6.6662     -0.00000
     12       7.3689     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6432      1.00000
      2      -5.3132      1.00000
      3      -3.2437      1.00000
      4      -0.4945      1.00000
      5       1.4786      1.00000
      6       2.6271      0.65351
      7       3.2018     -0.00048
      8       4.2268     -0.00000
      9       4.7874     -0.00000
     10       5.5631     -0.00000
     11       6.6662     -0.00000
     12       7.3689     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6432      1.00000
      2      -5.3132      1.00000
      3      -3.2437      1.00000
      4      -0.4945      1.00000
      5       1.4786      1.00000
      6       2.6271      0.65353
      7       3.2018     -0.00048
      8       4.2268     -0.00000
      9       4.7874     -0.00000
     10       5.5631     -0.00000
     11       6.6662     -0.00000
     12       7.3689     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3909      1.00000
      2      -3.0747      1.00000
      3      -1.6558      1.00000
      4      -1.1268      1.00000
      5      -0.2824      1.00000
      6       1.6191      1.00000
      7       2.1443      1.00074
      8       3.5341     -0.00000
      9       4.4736     -0.00000
     10       5.0864     -0.00000
     11       5.4855     -0.00000
     12       7.0894     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3909      1.00000
      2      -3.0747      1.00000
      3      -1.6558      1.00000
      4      -1.1268      1.00000
      5      -0.2824      1.00000
      6       1.6191      1.00000
      7       2.1443      1.00074
      8       3.5341     -0.00000
      9       4.4736     -0.00000
     10       5.0864     -0.00000
     11       5.4855     -0.00000
     12       7.0894     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3909      1.00000
      2      -3.0746      1.00000
      3      -1.6558      1.00000
      4      -1.1268      1.00000
      5      -0.2824      1.00000
      6       1.6191      1.00000
      7       2.1443      1.00074
      8       3.5341     -0.00000
      9       4.4736     -0.00000
     10       5.0864     -0.00000
     11       5.4855     -0.00000
     12       7.0894     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3909      1.00000
      2      -3.0747      1.00000
      3      -1.6558      1.00000
      4      -1.1268      1.00000
      5      -0.2824      1.00000
      6       1.6191      1.00000
      7       2.1443      1.00074
      8       3.5341     -0.00000
      9       4.4736     -0.00000
     10       5.0864     -0.00000
     11       5.4855     -0.00000
     12       7.0894     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3909      1.00000
      2      -3.0746      1.00000
      3      -1.6558      1.00000
      4      -1.1268      1.00000
      5      -0.2824      1.00000
      6       1.6191      1.00000
      7       2.1443      1.00074
      8       3.5341     -0.00000
      9       4.4736     -0.00000
     10       5.0864     -0.00000
     11       5.4855     -0.00000
     12       7.0894     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3909      1.00000
      2      -3.0747      1.00000
      3      -1.6558      1.00000
      4      -1.1268      1.00000
      5      -0.2824      1.00000
      6       1.6191      1.00000
      7       2.1443      1.00074
      8       3.5341     -0.00000
      9       4.4736     -0.00000
     10       5.0864     -0.00000
     11       5.4855     -0.00000
     12       7.0894     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6429      1.00000
      2      -3.3225      1.00000
      3      -1.2899      1.00000
      4       0.6536      1.00000
      5       0.7272      1.00000
      6       1.3286      1.00000
      7       2.1332      1.00057
      8       2.5793      0.82463
      9       3.9985     -0.00000
     10       4.7250     -0.00000
     11       4.9274     -0.00000
     12       6.8710     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6429      1.00000
      2      -3.3225      1.00000
      3      -1.2899      1.00000
      4       0.6536      1.00000
      5       0.7272      1.00000
      6       1.3286      1.00000
      7       2.1332      1.00057
      8       2.5793      0.82463
      9       3.9985     -0.00000
     10       4.7250     -0.00000
     11       4.9274     -0.00000
     12       6.8728     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6429      1.00000
      2      -3.3225      1.00000
      3      -1.2899      1.00000
      4       0.6536      1.00000
      5       0.7272      1.00000
      6       1.3286      1.00000
      7       2.1332      1.00057
      8       2.5793      0.82465
      9       3.9985     -0.00000
     10       4.7250     -0.00000
     11       4.9274     -0.00000
     12       6.8762     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1858      1.00000
      2      -2.1102      1.00000
      3      -0.9110      1.00000
      4      -0.8685      1.00000
      5       0.5354      1.00000
      6       0.7381      1.00000
      7       1.6229      1.00000
      8       1.8398      1.00000
      9       3.9896     -0.00000
     10       4.3278     -0.00000
     11       4.7178     -0.00000
     12       6.7876     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1858      1.00000
      2      -2.1102      1.00000
      3      -0.9110      1.00000
      4      -0.8685      1.00000
      5       0.5354      1.00000
      6       0.7381      1.00000
      7       1.6229      1.00000
      8       1.8398      1.00000
      9       3.9896     -0.00000
     10       4.3278     -0.00000
     11       4.7178     -0.00000
     12       6.7876     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1858      1.00000
      2      -2.1102      1.00000
      3      -0.9110      1.00000
      4      -0.8685      1.00000
      5       0.5354      1.00000
      6       0.7381      1.00000
      7       1.6229      1.00000
      8       1.8398      1.00000
      9       3.9896     -0.00000
     10       4.3278     -0.00000
     11       4.7178     -0.00000
     12       6.7876     -0.00000
 Fermi energy:         2.6629540220

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3692      1.00000
      2     -10.0435      1.00000
      3      -7.9953      1.00000
      4      -5.2027      1.00000
      5      -1.8928      1.00000
      6       2.0959      1.00023
      7       4.5355     -0.00000
      8       6.5279     -0.00000
      9       6.7365     -0.00000
     10      10.8538      0.00000
     11      10.8685      0.00000
     12      15.5451      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1212      1.00000
      2      -9.7951      1.00000
      3      -7.7452      1.00000
      4      -4.9478      1.00000
      5      -1.6429      1.00000
      6       2.3409      1.02251
      7       4.7464     -0.00000
      8       6.7339     -0.00000
      9       6.9369     -0.00000
     10      10.9923      0.00000
     11      11.0383      0.00000
     12      12.3236      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1212      1.00000
      2      -9.7951      1.00000
      3      -7.7452      1.00000
      4      -4.9478      1.00000
      5      -1.6429      1.00000
      6       2.3409      1.02251
      7       4.7464     -0.00000
      8       6.7339     -0.00000
      9       6.9369     -0.00000
     10      10.9923      0.00000
     11      11.0383      0.00000
     12      12.3236      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1212      1.00000
      2      -9.7951      1.00000
      3      -7.7452      1.00000
      4      -4.9478      1.00000
      5      -1.6429      1.00000
      6       2.3409      1.02251
      7       4.7464     -0.00000
      8       6.7339     -0.00000
      9       6.9369     -0.00000
     10      10.9923      0.00000
     11      11.0383      0.00000
     12      12.3236      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3769      1.00000
      2      -9.0498      1.00000
      3      -6.9945      1.00000
      4      -4.1857      1.00000
      5      -0.8976      1.00000
      6       3.0406     -0.01135
      7       5.3599     -0.00000
      8       7.2822     -0.00000
      9       7.4714     -0.00000
     10       8.5887      0.00000
     11       9.4438      0.00000
     12      11.1650      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3769      1.00000
      2      -9.0498      1.00000
      3      -6.9945      1.00000
      4      -4.1857      1.00000
      5      -0.8976      1.00000
      6       3.0406     -0.01135
      7       5.3599     -0.00000
      8       7.2822     -0.00000
      9       7.4714     -0.00000
     10       8.5887      0.00000
     11       9.4438      0.00000
     12      11.1650      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3769      1.00000
      2      -9.0498      1.00000
      3      -6.9945      1.00000
      4      -4.1857      1.00000
      5      -0.8976      1.00000
      6       3.0406     -0.01135
      7       5.3599     -0.00000
      8       7.2822     -0.00000
      9       7.4714     -0.00000
     10       8.5887      0.00000
     11       9.4438      0.00000
     12      11.1650      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1347      1.00000
      2      -7.8057      1.00000
      3      -5.7418      1.00000
      4      -2.9236      1.00000
      5       0.3203      1.00000
      6       3.8692     -0.00000
      7       4.7895     -0.00000
      8       5.8325     -0.00000
      9       6.4782     -0.00000
     10       7.6317     -0.00000
     11       8.3944      0.00000
     12       8.6825      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1348      1.00000
      2      -7.8057      1.00000
      3      -5.7418      1.00000
      4      -2.9236      1.00000
      5       0.3203      1.00000
      6       3.8692     -0.00000
      7       4.7895     -0.00000
      8       5.8325     -0.00000
      9       6.4782     -0.00000
     10       7.6317     -0.00000
     11       8.3944      0.00000
     12       8.6825      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1348      1.00000
      2      -7.8057      1.00000
      3      -5.7418      1.00000
      4      -2.9236      1.00000
      5       0.3203      1.00000
      6       3.8692     -0.00000
      7       4.7895     -0.00000
      8       5.8325     -0.00000
      9       6.4782     -0.00000
     10       7.6317     -0.00000
     11       8.3944      0.00000
     12       8.6825      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3903      1.00000
      2      -6.0595      1.00000
      3      -3.9881      1.00000
      4      -1.2173      1.00000
      5       0.7698      1.00000
      6       1.9777      1.00001
      7       2.5372      0.93497
      8       4.2682     -0.00000
      9       5.8080     -0.00000
     10       6.8596     -0.00000
     11       7.9108     -0.00000
     12       9.9201      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3903      1.00000
      2      -6.0595      1.00000
      3      -3.9881      1.00000
      4      -1.2173      1.00000
      5       0.7698      1.00000
      6       1.9777      1.00001
      7       2.5372      0.93498
      8       4.2682     -0.00000
      9       5.8080     -0.00000
     10       6.8596     -0.00000
     11       7.9108     -0.00000
     12      10.0822      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3903      1.00000
      2      -6.0595      1.00000
      3      -3.9881      1.00000
      4      -1.2173      1.00000
      5       0.7698      1.00000
      6       1.9777      1.00001
      7       2.5372      0.93497
      8       4.2682     -0.00000
      9       5.8080     -0.00000
     10       6.8596     -0.00000
     11       7.9108     -0.00000
     12       9.9893      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1375      1.00000
      2      -3.8156      1.00000
      3      -2.3933      1.00000
      4      -1.8465      1.00000
      5      -1.0093      1.00000
      6       0.9253      1.00000
      7       1.5303      1.00000
      8       3.9011     -0.00000
      9       4.2903     -0.00000
     10       6.7688     -0.00000
     11       7.7077     -0.00000
     12       9.7909      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1375      1.00000
      2      -3.8156      1.00000
      3      -2.3933      1.00000
      4      -1.8465      1.00000
      5      -1.0093      1.00000
      6       0.9253      1.00000
      7       1.5303      1.00000
      8       3.9011     -0.00000
      9       4.2903     -0.00000
     10       6.7688     -0.00000
     11       7.7077     -0.00000
     12       9.7909      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1375      1.00000
      2      -3.8156      1.00000
      3      -2.3933      1.00000
      4      -1.8465      1.00000
      5      -1.0093      1.00000
      6       0.9253      1.00000
      7       1.5303      1.00000
      8       3.9011     -0.00000
      9       4.2903     -0.00000
     10       6.7688     -0.00000
     11       7.7077     -0.00000
     12       9.7909      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6251      1.00000
      2      -9.2983      1.00000
      3      -7.2448      1.00000
      4      -4.4394      1.00000
      5      -1.1452      1.00000
      6       2.8137      0.02333
      7       5.1610     -0.00000
      8       7.1347     -0.00000
      9       7.3184     -0.00000
     10      10.4187      0.00000
     11      10.4376      0.00000
     12      11.1850      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.6251      1.00000
      2      -9.2983      1.00000
      3      -7.2448      1.00000
      4      -4.4394      1.00000
      5      -1.1452      1.00000
      6       2.8137      0.02334
      7       5.1610     -0.00000
      8       7.1347     -0.00000
      9       7.3184     -0.00000
     10      10.4187      0.00000
     11      10.4376      0.00000
     12      11.1839      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6251      1.00000
      2      -9.2983      1.00000
      3      -7.2448      1.00000
      4      -4.4394      1.00000
      5      -1.1452      1.00000
      6       2.8137      0.02333
      7       5.1610     -0.00000
      8       7.1347     -0.00000
      9       7.3184     -0.00000
     10      10.4187      0.00000
     11      10.4376      0.00000
     12      11.1908      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6321      1.00000
      2      -8.3038      1.00000
      3      -6.2434      1.00000
      4      -3.4270      1.00000
      5      -0.1597      1.00000
      6       3.6842     -0.00000
      7       5.8621     -0.00000
      8       6.6830     -0.00000
      9       7.7142     -0.00000
     10       7.9493     -0.00000
     11       8.2708      0.00000
     12       9.1157      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6321      1.00000
      2      -8.3038      1.00000
      3      -6.2434      1.00000
      4      -3.4270      1.00000
      5      -0.1597      1.00000
      6       3.6842     -0.00000
      7       5.8621     -0.00000
      8       6.6830     -0.00000
      9       7.7142     -0.00000
     10       7.9493     -0.00000
     11       8.2708      0.00000
     12       9.1194      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6321      1.00000
      2      -8.3038      1.00000
      3      -6.2434      1.00000
      4      -3.4270      1.00000
      5      -0.1597      1.00000
      6       3.6842     -0.00000
      7       5.8621     -0.00000
      8       6.6830     -0.00000
      9       7.7142     -0.00000
     10       7.9493     -0.00000
     11       8.2708      0.00000
     12       9.1182      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6321      1.00000
      2      -8.3038      1.00000
      3      -6.2434      1.00000
      4      -3.4270      1.00000
      5      -0.1597      1.00000
      6       3.6842     -0.00000
      7       5.8621     -0.00000
      8       6.6830     -0.00000
      9       7.7142     -0.00000
     10       7.9493     -0.00000
     11       8.2708      0.00000
     12       9.1157      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6321      1.00000
      2      -8.3038      1.00000
      3      -6.2434      1.00000
      4      -3.4270      1.00000
      5      -0.1597      1.00000
      6       3.6842     -0.00000
      7       5.8621     -0.00000
      8       6.6830     -0.00000
      9       7.7142     -0.00000
     10       7.9493     -0.00000
     11       8.2708      0.00000
     12       9.1156      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6321      1.00000
      2      -8.3038      1.00000
      3      -6.2434      1.00000
      4      -3.4270      1.00000
      5      -0.1597      1.00000
      6       3.6842     -0.00000
      7       5.8621     -0.00000
      8       6.6830     -0.00000
      9       7.7142     -0.00000
     10       7.9493     -0.00000
     11       8.2708      0.00000
     12       9.1165      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1393      1.00000
      2      -6.8090      1.00000
      3      -4.7399      1.00000
      4      -1.9282      1.00000
      5       1.2211      1.00000
      6       2.8605     -0.02241
      7       4.1290     -0.00000
      8       5.2283     -0.00000
      9       6.0451     -0.00000
     10       7.2285     -0.00000
     11       7.8375     -0.00000
     12       8.4727      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1393      1.00000
      2      -6.8090      1.00000
      3      -4.7399      1.00000
      4      -1.9282      1.00000
      5       1.2211      1.00000
      6       2.8605     -0.02241
      7       4.1290     -0.00000
      8       5.2283     -0.00000
      9       6.0451     -0.00000
     10       7.2285     -0.00000
     11       7.8375     -0.00000
     12       8.4727      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1393      1.00000
      2      -6.8090      1.00000
      3      -4.7399      1.00000
      4      -1.9282      1.00000
      5       1.2211      1.00000
      6       2.8605     -0.02241
      7       4.1290     -0.00000
      8       5.2283     -0.00000
      9       6.0451     -0.00000
     10       7.2285     -0.00000
     11       7.8375     -0.00000
     12       8.4727      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1393      1.00000
      2      -6.8090      1.00000
      3      -4.7399      1.00000
      4      -1.9282      1.00000
      5       1.2211      1.00000
      6       2.8605     -0.02241
      7       4.1290     -0.00000
      8       5.2283     -0.00000
      9       6.0451     -0.00000
     10       7.2285     -0.00000
     11       7.8375     -0.00000
     12       8.4727      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1393      1.00000
      2      -6.8090      1.00000
      3      -4.7399      1.00000
      4      -1.9282      1.00000
      5       1.2211      1.00000
      6       2.8605     -0.02241
      7       4.1290     -0.00000
      8       5.2283     -0.00000
      9       6.0451     -0.00000
     10       7.2285     -0.00000
     11       7.8375     -0.00000
     12       8.4727      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1393      1.00000
      2      -6.8090      1.00000
      3      -4.7399      1.00000
      4      -1.9282      1.00000
      5       1.2211      1.00000
      6       2.8605     -0.02241
      7       4.1290     -0.00000
      8       5.2283     -0.00000
      9       6.0451     -0.00000
     10       7.2285     -0.00000
     11       7.8375     -0.00000
     12       8.4727      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1410      1.00000
      2      -4.8120      1.00000
      3      -2.7499      1.00000
      4      -0.7551      1.00000
      5      -0.0423      1.00000
      6       1.0037      1.00000
      7       2.8270      0.00576
      8       3.4028     -0.00000
      9       5.4113     -0.00000
     10       6.6765     -0.00000
     11       7.3384     -0.00000
     12       8.2917      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1410      1.00000
      2      -4.8120      1.00000
      3      -2.7499      1.00000
      4      -0.7551      1.00000
      5      -0.0423      1.00000
      6       1.0037      1.00000
      7       2.8270      0.00576
      8       3.4028     -0.00000
      9       5.4113     -0.00000
     10       6.6765     -0.00000
     11       7.3384     -0.00000
     12       8.2917      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1410      1.00000
      2      -4.8120      1.00000
      3      -2.7499      1.00000
      4      -0.7551      1.00000
      5      -0.0423      1.00000
      6       1.0037      1.00000
      7       2.8270      0.00576
      8       3.4028     -0.00000
      9       5.4113     -0.00000
     10       6.6765     -0.00000
     11       7.3384     -0.00000
     12       8.2917      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1410      1.00000
      2      -4.8120      1.00000
      3      -2.7499      1.00000
      4      -0.7551      1.00000
      5      -0.0423      1.00000
      6       1.0037      1.00000
      7       2.8270      0.00576
      8       3.4028     -0.00000
      9       5.4113     -0.00000
     10       6.6765     -0.00000
     11       7.3384     -0.00000
     12       8.2916      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1410      1.00000
      2      -4.8120      1.00000
      3      -2.7499      1.00000
      4      -0.7551      1.00000
      5      -0.0423      1.00000
      6       1.0037      1.00000
      7       2.8270      0.00576
      8       3.4028     -0.00000
      9       5.4113     -0.00000
     10       6.6765     -0.00000
     11       7.3384     -0.00000
     12       8.2917      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1410      1.00000
      2      -4.8120      1.00000
      3      -2.7499      1.00000
      4      -0.7551      1.00000
      5      -0.0423      1.00000
      6       1.0037      1.00000
      7       2.8270      0.00576
      8       3.4028     -0.00000
      9       5.4113     -0.00000
     10       6.6765     -0.00000
     11       7.3384     -0.00000
     12       8.2917      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6678      1.00000
      2      -3.6052      1.00000
      3      -2.3918      1.00000
      4      -2.3034      1.00000
      5      -0.5802      1.00000
      6       0.2660      1.00000
      7       2.5192      0.96646
      8       2.9090     -0.03546
      9       5.3691     -0.00000
     10       5.8703     -0.00000
     11       6.9609     -0.00000
     12       8.1042     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6678      1.00000
      2      -3.6052      1.00000
      3      -2.3918      1.00000
      4      -2.3034      1.00000
      5      -0.5802      1.00000
      6       0.2660      1.00000
      7       2.5192      0.96646
      8       2.9090     -0.03546
      9       5.3691     -0.00000
     10       5.8703     -0.00000
     11       6.9609     -0.00000
     12       8.1042     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6678      1.00000
      2      -3.6052      1.00000
      3      -2.3918      1.00000
      4      -2.3034      1.00000
      5      -0.5802      1.00000
      6       0.2660      1.00000
      7       2.5192      0.96646
      8       2.9090     -0.03546
      9       5.3691     -0.00000
     10       5.8703     -0.00000
     11       6.9609     -0.00000
     12       8.1042     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3889      1.00000
      2      -7.0590      1.00000
      3      -4.9914      1.00000
      4      -2.1740      1.00000
      5       1.0367      1.00000
      6       4.4007     -0.00000
      7       5.0774     -0.00000
      8       5.6334     -0.00000
      9       6.3693     -0.00000
     10       6.5511     -0.00000
     11       7.1390     -0.00000
     12       8.0001     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3889      1.00000
      2      -7.0590      1.00000
      3      -4.9914      1.00000
      4      -2.1740      1.00000
      5       1.0367      1.00000
      6       4.4007     -0.00000
      7       5.0774     -0.00000
      8       5.6334     -0.00000
      9       6.3693     -0.00000
     10       6.5511     -0.00000
     11       7.1390     -0.00000
     12       8.0001     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3889      1.00000
      2      -7.0590      1.00000
      3      -4.9914      1.00000
      4      -2.1740      1.00000
      5       1.0367      1.00000
      6       4.4007     -0.00000
      7       5.0774     -0.00000
      8       5.6334     -0.00000
      9       6.3693     -0.00000
     10       6.5511     -0.00000
     11       7.1390     -0.00000
     12       8.0001     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6432      1.00000
      2      -5.3132      1.00000
      3      -3.2437      1.00000
      4      -0.4945      1.00000
      5       1.4786      1.00000
      6       2.6271      0.65350
      7       3.2018     -0.00048
      8       4.2268     -0.00000
      9       4.7874     -0.00000
     10       5.5631     -0.00000
     11       6.6662     -0.00000
     12       7.3689     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6432      1.00000
      2      -5.3132      1.00000
      3      -3.2437      1.00000
      4      -0.4945      1.00000
      5       1.4786      1.00000
      6       2.6271      0.65352
      7       3.2018     -0.00048
      8       4.2268     -0.00000
      9       4.7874     -0.00000
     10       5.5631     -0.00000
     11       6.6662     -0.00000
     12       7.3689     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6432      1.00000
      2      -5.3132      1.00000
      3      -3.2437      1.00000
      4      -0.4945      1.00000
      5       1.4786      1.00000
      6       2.6271      0.65352
      7       3.2018     -0.00048
      8       4.2268     -0.00000
      9       4.7874     -0.00000
     10       5.5631     -0.00000
     11       6.6662     -0.00000
     12       7.3689     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6432      1.00000
      2      -5.3132      1.00000
      3      -3.2437      1.00000
      4      -0.4945      1.00000
      5       1.4786      1.00000
      6       2.6271      0.65351
      7       3.2018     -0.00048
      8       4.2268     -0.00000
      9       4.7874     -0.00000
     10       5.5631     -0.00000
     11       6.6662     -0.00000
     12       7.3689     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6432      1.00000
      2      -5.3132      1.00000
      3      -3.2437      1.00000
      4      -0.4945      1.00000
      5       1.4786      1.00000
      6       2.6271      0.65352
      7       3.2018     -0.00048
      8       4.2268     -0.00000
      9       4.7874     -0.00000
     10       5.5631     -0.00000
     11       6.6662     -0.00000
     12       7.3689     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6432      1.00000
      2      -5.3132      1.00000
      3      -3.2437      1.00000
      4      -0.4945      1.00000
      5       1.4786      1.00000
      6       2.6271      0.65351
      7       3.2018     -0.00048
      8       4.2268     -0.00000
      9       4.7874     -0.00000
     10       5.5631     -0.00000
     11       6.6662     -0.00000
     12       7.3689     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3909      1.00000
      2      -3.0746      1.00000
      3      -1.6558      1.00000
      4      -1.1268      1.00000
      5      -0.2824      1.00000
      6       1.6191      1.00000
      7       2.1443      1.00074
      8       3.5341     -0.00000
      9       4.4736     -0.00000
     10       5.0864     -0.00000
     11       5.4855     -0.00000
     12       7.0894     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3909      1.00000
      2      -3.0746      1.00000
      3      -1.6558      1.00000
      4      -1.1268      1.00000
      5      -0.2824      1.00000
      6       1.6191      1.00000
      7       2.1443      1.00074
      8       3.5341     -0.00000
      9       4.4736     -0.00000
     10       5.0864     -0.00000
     11       5.4855     -0.00000
     12       7.0894     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3909      1.00000
      2      -3.0746      1.00000
      3      -1.6558      1.00000
      4      -1.1268      1.00000
      5      -0.2824      1.00000
      6       1.6191      1.00000
      7       2.1443      1.00074
      8       3.5341     -0.00000
      9       4.4736     -0.00000
     10       5.0864     -0.00000
     11       5.4855     -0.00000
     12       7.0894     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3909      1.00000
      2      -3.0746      1.00000
      3      -1.6558      1.00000
      4      -1.1268      1.00000
      5      -0.2824      1.00000
      6       1.6191      1.00000
      7       2.1443      1.00074
      8       3.5341     -0.00000
      9       4.4736     -0.00000
     10       5.0864     -0.00000
     11       5.4855     -0.00000
     12       7.0894     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3909      1.00000
      2      -3.0746      1.00000
      3      -1.6558      1.00000
      4      -1.1268      1.00000
      5      -0.2824      1.00000
      6       1.6191      1.00000
      7       2.1443      1.00074
      8       3.5341     -0.00000
      9       4.4736     -0.00000
     10       5.0864     -0.00000
     11       5.4855     -0.00000
     12       7.0894     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3909      1.00000
      2      -3.0746      1.00000
      3      -1.6558      1.00000
      4      -1.1268      1.00000
      5      -0.2824      1.00000
      6       1.6191      1.00000
      7       2.1443      1.00074
      8       3.5341     -0.00000
      9       4.4736     -0.00000
     10       5.0864     -0.00000
     11       5.4855     -0.00000
     12       7.0894     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6429      1.00000
      2      -3.3225      1.00000
      3      -1.2899      1.00000
      4       0.6536      1.00000
      5       0.7272      1.00000
      6       1.3286      1.00000
      7       2.1332      1.00057
      8       2.5793      0.82463
      9       3.9985     -0.00000
     10       4.7250     -0.00000
     11       4.9274     -0.00000
     12       6.8723     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6429      1.00000
      2      -3.3225      1.00000
      3      -1.2899      1.00000
      4       0.6536      1.00000
      5       0.7272      1.00000
      6       1.3286      1.00000
      7       2.1332      1.00057
      8       2.5793      0.82463
      9       3.9985     -0.00000
     10       4.7250     -0.00000
     11       4.9274     -0.00000
     12       6.8708     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6429      1.00000
      2      -3.3225      1.00000
      3      -1.2899      1.00000
      4       0.6536      1.00000
      5       0.7272      1.00000
      6       1.3286      1.00000
      7       2.1332      1.00057
      8       2.5793      0.82462
      9       3.9985     -0.00000
     10       4.7250     -0.00000
     11       4.9274     -0.00000
     12       6.8709     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1858      1.00000
      2      -2.1102      1.00000
      3      -0.9110      1.00000
      4      -0.8685      1.00000
      5       0.5354      1.00000
      6       0.7381      1.00000
      7       1.6229      1.00000
      8       1.8399      1.00000
      9       3.9896     -0.00000
     10       4.3278     -0.00000
     11       4.7178     -0.00000
     12       6.7876     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1858      1.00000
      2      -2.1102      1.00000
      3      -0.9110      1.00000
      4      -0.8685      1.00000
      5       0.5354      1.00000
      6       0.7381      1.00000
      7       1.6229      1.00000
      8       1.8398      1.00000
      9       3.9896     -0.00000
     10       4.3278     -0.00000
     11       4.7178     -0.00000
     12       6.7876     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1858      1.00000
      2      -2.1102      1.00000
      3      -0.9110      1.00000
      4      -0.8685      1.00000
      5       0.5354      1.00000
      6       0.7381      1.00000
      7       1.6229      1.00000
      8       1.8399      1.00000
      9       3.9896     -0.00000
     10       4.3278     -0.00000
     11       4.7178     -0.00000
     12       6.7876     -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
  8.084  13.800   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.800  23.552   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.003  -0.000   1.880   0.000  -0.000   5.472   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.469
  0.000   0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472   0.000  -0.000  15.783   0.000
 -0.000  -0.000   0.000   0.000   5.469   0.000   0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.084  13.800  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.800  23.552  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.469   0.000   0.000
 -0.002  -0.003   0.000   1.880  -0.000   0.000   5.472  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
 -0.000  -0.000   5.469   0.000   0.000  15.775   0.000   0.000
 -0.006  -0.010   0.000   5.472  -0.000   0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
117.665 -62.829   0.000  -0.306  -0.000  -0.000   0.011   0.000
-62.829  33.549  -0.000   0.153   0.000   0.000  -0.004  -0.000
  0.000  -0.000   2.091  -0.000  -0.000  -0.325   0.000   0.000
 -0.306   0.153  -0.000   1.649   0.000   0.000  -0.254  -0.000
 -0.000   0.000  -0.000   0.000   2.091  -0.000  -0.000  -0.325
 -0.000   0.000  -0.325   0.000  -0.000   0.050  -0.000  -0.000
  0.011  -0.004   0.000  -0.254  -0.000  -0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.325  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.002   0.001   0.000   0.001  -0.000  -0.000  -0.000   0.000
  0.001  -0.001  -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
  0.001  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000
 -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000   0.000
 -0.000   0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000
 -0.000   0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000


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


    FORLOC:  cpu time      0.0008: real time      0.0008
    FORHF :  cpu time    101.2833: real time    101.6655
    FORNL :  cpu time      0.0454: real time      0.0455
    FORCOR:  cpu time      1.1406: real time      1.1430
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.124E-05 0.404E-05 0.156E+03   0.468E-13 0.335E-13 -.155E+03   -.160E-05 -.415E-05 -.947E+00
   0.366E-06 -.944E-06 0.514E+02   -.139E-12 -.926E-13 -.519E+02   0.456E-06 0.215E-05 0.460E+00
   -.635E-06 0.553E-06 -.514E+02   0.140E-12 0.849E-13 0.519E+02   0.142E-05 -.200E-05 -.452E+00
   0.149E-05 0.419E-06 -.156E+03   -.430E-13 -.265E-13 0.155E+03   -.158E-05 -.114E-06 0.936E+00
 -----------------------------------------------------------------------------------------------
   0.126E-05 0.358E-05 0.271E-02   0.416E-14 -.674E-15 0.000E+00   -.131E-05 -.411E-05 -.333E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001     -0.000000     -0.034332
      1.42873      0.82488      2.33181         0.000000      0.000001     -0.012488
      2.85746      1.64976      4.66750         0.000002     -0.000001      0.018655
      0.00000      0.00000      7.00099        -0.000001     -0.000000      0.028165
 -----------------------------------------------------------------------------------
    total drift:                                0.000000     -0.000001     -0.000975


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92866134 eV

  energy  without entropy=      -10.92771458  energy(sigma->0) =      -10.92834575
 
 d Force = 0.1074528E-03[ 0.874E-04, 0.127E-03]  d Energy = 0.1254768E-03-0.180E-04
 d Force = 0.3936447E+00[ 0.394E+00, 0.394E+00]  d Ewald  = 0.3936447E+00-0.703E-08


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


    POTLOK:  cpu time      1.1496: real time      1.1522


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


 Steepest descent step on ions:
 trial-energy change:   -0.000125  1 .order   -0.000107   -0.000127   -0.000087
  (g-gl).g = 0.127E-03      g.g   = 0.127E-03  gl.gl    = 0.000E+00
 g(Force)  = 0.127E-03   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   3.18272  (harmonic =   3.18272) maximal distance =0.00533111
 next E    =   -10.928739   (d E  =  -0.00020)


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


    WAVPRE:  cpu time      0.0031: real time      0.0896
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0312: real time      0.0313
    POTLOK:  cpu time      1.1470: real time      1.1495
    EDDIAG:  cpu time    138.9055: real time    139.4373
    CHARGE:  cpu time      0.0777: real time      0.0780
 writing wavefunctions
     LOOP+:  cpu time   1219.5306: real time   1224.5099


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


    POTLOK:  cpu time      0.3774: real time      0.3785
    SETDIJ:  cpu time      0.7705: real time      0.7718
    TRIAL :  cpu time    138.4257: real time    138.9521
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0778: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    139.6550: real time    140.2280

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4235808E-03  (-0.3216230E-03)
 number of electron      12.0000000 magnetization       0.0000000
 augmentation part       -0.0023073 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.34990949
  -Hartree energ DENC   =      -507.95628148
  -exchange      EXHF   =        26.49858918
  -V(xc)+E(xc)   XCENC  =       -66.89099564
  PAW double counting   =     82627.45547209   -82546.69522627
  entropy T*S    EENTRO =        -0.00056914
  eigenvalues    EBANDS =       -34.59853585
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92823280 eV

  energy without entropy =      -10.92766365  energy(sigma->0) =      -10.92804308
  exchange ACFDT corr.  =        -0.00269239  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3795: real time      0.3807
    SETDIJ:  cpu time      0.7702: real time      0.7714
    TRIAL :  cpu time    138.3699: real time    138.8961
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0779: real time      0.0782
    --------------------------------------------
      LOOP:  cpu time    139.5998: real time    140.1287

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2440012E-03  (-0.2228070E-03)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0023024 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.34990949
  -Hartree energ DENC   =      -507.80810385
  -exchange      EXHF   =        26.49777181
  -V(xc)+E(xc)   XCENC  =       -66.89125722
  PAW double counting   =     82632.67222414   -82551.91194467
  entropy T*S    EENTRO =        -0.00054566
  eigenvalues    EBANDS =       -34.74594050
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92847680 eV

  energy without entropy =      -10.92793114  energy(sigma->0) =      -10.92829491
  exchange ACFDT corr.  =        -0.00267019  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3802: real time      0.3814
    SETDIJ:  cpu time      0.7680: real time      0.7693
    TRIAL :  cpu time    138.3094: real time    138.8341
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0779: real time      0.0782
    --------------------------------------------
      LOOP:  cpu time    139.5377: real time    140.0653

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1596640E-03  (-0.1235321E-03)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0022991 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.34990949
  -Hartree energ DENC   =      -507.71691393
  -exchange      EXHF   =        26.49712467
  -V(xc)+E(xc)   XCENC  =       -66.89144758
  PAW double counting   =     82641.75806163   -82560.99778645
  entropy T*S    EENTRO =        -0.00053957
  eigenvalues    EBANDS =       -34.83647179
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92863646 eV

  energy without entropy =      -10.92809690  energy(sigma->0) =      -10.92845661
  exchange ACFDT corr.  =        -0.00265349  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3790: real time      0.3802
    SETDIJ:  cpu time      0.7706: real time      0.7721
    TRIAL :  cpu time    137.9928: real time    138.5163
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0778: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    139.2225: real time    139.7490

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9005366E-04  (-0.6794793E-04)
 number of electron      12.0000000 magnetization      -0.0000005
 augmentation part       -0.0022957 magnetization      -0.0000003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.34990949
  -Hartree energ DENC   =      -507.74180225
  -exchange      EXHF   =        26.49698428
  -V(xc)+E(xc)   XCENC  =       -66.89146747
  PAW double counting   =     82652.57745830   -82571.81721321
  entropy T*S    EENTRO =        -0.00054536
  eigenvalues    EBANDS =       -34.81148925
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92872652 eV

  energy without entropy =      -10.92818115  energy(sigma->0) =      -10.92854473
  exchange ACFDT corr.  =        -0.00265148  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3782: real time      0.3794
    SETDIJ:  cpu time      0.7695: real time      0.7708
    TRIAL :  cpu time    138.1366: real time    138.6645
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0779: real time      0.0782
    --------------------------------------------
      LOOP:  cpu time    139.3645: real time    139.8951

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4897069E-04  (-0.3336418E-04)
 number of electron      12.0000000 magnetization      -0.0000006
 augmentation part       -0.0022915 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.34990949
  -Hartree energ DENC   =      -507.80574654
  -exchange      EXHF   =        26.49707726
  -V(xc)+E(xc)   XCENC  =       -66.89141565
  PAW double counting   =     82664.79198076   -82584.03175256
  entropy T*S    EENTRO =        -0.00055317
  eigenvalues    EBANDS =       -34.74771604
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92877549 eV

  energy without entropy =      -10.92822232  energy(sigma->0) =      -10.92859110
  exchange ACFDT corr.  =        -0.00265760  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3794: real time      0.3806
    SETDIJ:  cpu time      0.7687: real time      0.7700
    TRIAL :  cpu time    138.3155: real time    138.8419
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0778: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    139.5436: real time    140.0727

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2376606E-04  (-0.1808087E-04)
 number of electron      12.0000000 magnetization      -0.0000007
 augmentation part       -0.0022864 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.34990949
  -Hartree energ DENC   =      -507.83400056
  -exchange      EXHF   =        26.49711716
  -V(xc)+E(xc)   XCENC  =       -66.89139174
  PAW double counting   =     82677.71271312   -82596.95251083
  entropy T*S    EENTRO =        -0.00055840
  eigenvalues    EBANDS =       -34.71951588
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92879925 eV

  energy without entropy =      -10.92824085  energy(sigma->0) =      -10.92861312
  exchange ACFDT corr.  =        -0.00266294  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3794: real time      0.3806
    SETDIJ:  cpu time      0.7700: real time      0.7713
    TRIAL :  cpu time    137.7468: real time    138.2752
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0779: real time      0.0783
    --------------------------------------------
      LOOP:  cpu time    138.9764: real time    139.5076

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1375456E-04  (-0.1049039E-04)
 number of electron      12.0000000 magnetization      -0.0000008
 augmentation part       -0.0022814 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.34990949
  -Hartree energ DENC   =      -507.81785166
  -exchange      EXHF   =        26.49703116
  -V(xc)+E(xc)   XCENC  =       -66.89141848
  PAW double counting   =     82690.54393035   -82609.78376776
  entropy T*S    EENTRO =        -0.00056181
  eigenvalues    EBANDS =       -34.73552087
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92881301 eV

  energy without entropy =      -10.92825120  energy(sigma->0) =      -10.92862574
  exchange ACFDT corr.  =        -0.00266463  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3798: real time      0.3810
    SETDIJ:  cpu time      0.7688: real time      0.7701
    TRIAL :  cpu time    138.1070: real time    138.6350
    CORREC:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time    138.6383: real time    139.1720
    CHARGE:  cpu time      0.0776: real time      0.0779
    --------------------------------------------
      LOOP:  cpu time    277.9738: real time    279.0383

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7699247E-05  (-0.5564679E-05)
 number of electron      12.0000000 magnetization      -0.0000009
 augmentation part       -0.0022773 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       276.34990949
  -Hartree energ DENC   =      -507.79392960
  -exchange      EXHF   =        26.49692061
  -V(xc)+E(xc)   XCENC  =       -66.89145173
  PAW double counting   =     82702.52216643   -82621.76200662
  entropy T*S    EENTRO =        -0.00056483
  eigenvalues    EBANDS =       -34.75931488
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92882071 eV

  energy without entropy =      -10.92825588  energy(sigma->0) =      -10.92863243
  exchange ACFDT corr.  =        -0.00266482  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0798


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3743       2 -70.4179       3 -70.4153       4 -70.3785
 
 
 
 E-fermi :   2.6632     XC(G=0):  -4.7749     alpha+bet : -8.1680

 Fermi energy:         2.6631529960

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3649      1.00000
      2     -10.0487      1.00000
      3      -7.9913      1.00000
      4      -5.2072      1.00000
      5      -1.8941      1.00000
      6       2.0883      1.00019
      7       4.5350     -0.00000
      8       6.5274     -0.00000
      9       6.7342     -0.00000
     10      10.8527      0.00000
     11      10.8660      0.00000
     12      15.5507      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1169      1.00000
      2      -9.8003      1.00000
      3      -7.7411      1.00000
      4      -4.9523      1.00000
      5      -1.6442      1.00000
      6       2.3334      1.02109
      7       4.7459     -0.00000
      8       6.7335     -0.00000
      9       6.9346     -0.00000
     10      10.9909      0.00000
     11      11.0368      0.00000
     12      12.3264      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1169      1.00000
      2      -9.8003      1.00000
      3      -7.7411      1.00000
      4      -4.9523      1.00000
      5      -1.6442      1.00000
      6       2.3334      1.02109
      7       4.7459     -0.00000
      8       6.7335     -0.00000
      9       6.9346     -0.00000
     10      10.9909      0.00000
     11      11.0368      0.00000
     12      12.3264      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1169      1.00000
      2      -9.8003      1.00000
      3      -7.7411      1.00000
      4      -4.9523      1.00000
      5      -1.6442      1.00000
      6       2.3334      1.02109
      7       4.7459     -0.00000
      8       6.7335     -0.00000
      9       6.9346     -0.00000
     10      10.9909      0.00000
     11      11.0368      0.00000
     12      12.3264      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3725      1.00000
      2      -9.0550      1.00000
      3      -6.9904      1.00000
      4      -4.1902      1.00000
      5      -0.8988      1.00000
      6       3.0335     -0.01234
      7       5.3594     -0.00000
      8       7.2825     -0.00000
      9       7.4694     -0.00000
     10       8.5920      0.00000
     11       9.4386      0.00000
     12      11.1677      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3725      1.00000
      2      -9.0550      1.00000
      3      -6.9904      1.00000
      4      -4.1902      1.00000
      5      -0.8988      1.00000
      6       3.0335     -0.01234
      7       5.3594     -0.00000
      8       7.2825     -0.00000
      9       7.4694     -0.00000
     10       8.5920      0.00000
     11       9.4386      0.00000
     12      11.1677      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3725      1.00000
      2      -9.0550      1.00000
      3      -6.9904      1.00000
      4      -4.1902      1.00000
      5      -0.8988      1.00000
      6       3.0335     -0.01234
      7       5.3594     -0.00000
      8       7.2825     -0.00000
      9       7.4694     -0.00000
     10       8.5920      0.00000
     11       9.4386      0.00000
     12      11.1677      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1303      1.00000
      2      -7.8110      1.00000
      3      -5.7376      1.00000
      4      -2.9280      1.00000
      5       0.3193      1.00000
      6       3.8674     -0.00000
      7       4.7890     -0.00000
      8       5.8266     -0.00000
      9       6.4784     -0.00000
     10       7.6357     -0.00000
     11       8.3938      0.00000
     12       8.7025      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1303      1.00000
      2      -7.8110      1.00000
      3      -5.7376      1.00000
      4      -2.9280      1.00000
      5       0.3193      1.00000
      6       3.8674     -0.00000
      7       4.7890     -0.00000
      8       5.8266     -0.00000
      9       6.4784     -0.00000
     10       7.6357     -0.00000
     11       8.3941      0.00000
     12       8.7710      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1303      1.00000
      2      -7.8110      1.00000
      3      -5.7376      1.00000
      4      -2.9280      1.00000
      5       0.3193      1.00000
      6       3.8674     -0.00000
      7       4.7890     -0.00000
      8       5.8266     -0.00000
      9       6.4784     -0.00000
     10       7.6357     -0.00000
     11       8.3939      0.00000
     12       8.7103      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3857      1.00000
      2      -6.0649      1.00000
      3      -3.9837      1.00000
      4      -1.2214      1.00000
      5       0.7739      1.00000
      6       1.9764      1.00001
      7       2.5328      0.94012
      8       4.2728     -0.00000
      9       5.8012     -0.00000
     10       6.8550     -0.00000
     11       7.9106     -0.00000
     12      10.0589      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3857      1.00000
      2      -6.0649      1.00000
      3      -3.9837      1.00000
      4      -1.2214      1.00000
      5       0.7739      1.00000
      6       1.9764      1.00001
      7       2.5328      0.94012
      8       4.2728     -0.00000
      9       5.8012     -0.00000
     10       6.8550     -0.00000
     11       7.9106     -0.00000
     12      10.0875      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3857      1.00000
      2      -6.0649      1.00000
      3      -3.9837      1.00000
      4      -1.2214      1.00000
      5       0.7739      1.00000
      6       1.9764      1.00001
      7       2.5328      0.94013
      8       4.2728     -0.00000
      9       5.8012     -0.00000
     10       6.8550     -0.00000
     11       7.9106     -0.00000
     12      10.1392      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1328      1.00000
      2      -3.8211      1.00000
      3      -2.3883      1.00000
      4      -1.8430      1.00000
      5      -1.0137      1.00000
      6       0.9272      1.00000
      7       1.5284      1.00000
      8       3.8971     -0.00000
      9       4.2888     -0.00000
     10       6.7671     -0.00000
     11       7.7021     -0.00000
     12       9.7952      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1328      1.00000
      2      -3.8211      1.00000
      3      -2.3883      1.00000
      4      -1.8430      1.00000
      5      -1.0137      1.00000
      6       0.9272      1.00000
      7       1.5284      1.00000
      8       3.8971     -0.00000
      9       4.2888     -0.00000
     10       6.7671     -0.00000
     11       7.7021     -0.00000
     12       9.7952      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1328      1.00000
      2      -3.8211      1.00000
      3      -2.3883      1.00000
      4      -1.8430      1.00000
      5      -1.0137      1.00000
      6       0.9272      1.00000
      7       1.5284      1.00000
      8       3.8971     -0.00000
      9       4.2888     -0.00000
     10       6.7671     -0.00000
     11       7.7021     -0.00000
     12       9.7952      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6207      1.00000
      2      -9.3035      1.00000
      3      -7.2407      1.00000
      4      -4.4439      1.00000
      5      -1.1464      1.00000
      6       2.8065      0.03274
      7       5.1604     -0.00000
      8       7.1346     -0.00000
      9       7.3161     -0.00000
     10      10.4239      0.00000
     11      10.4411      0.00000
     12      11.1768      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.6207      1.00000
      2      -9.3035      1.00000
      3      -7.2407      1.00000
      4      -4.4439      1.00000
      5      -1.1464      1.00000
      6       2.8065      0.03274
      7       5.1604     -0.00000
      8       7.1346     -0.00000
      9       7.3161     -0.00000
     10      10.4242      0.00000
     11      10.4406      0.00000
     12      11.2653      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6207      1.00000
      2      -9.3035      1.00000
      3      -7.2407      1.00000
      4      -4.4439      1.00000
      5      -1.1464      1.00000
      6       2.8065      0.03274
      7       5.1604     -0.00000
      8       7.1346     -0.00000
      9       7.3161     -0.00000
     10      10.4239      0.00000
     11      10.4411      0.00000
     12      11.1848      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6276      1.00000
      2      -8.3091      1.00000
      3      -6.2392      1.00000
      4      -3.4315      1.00000
      5      -0.1608      1.00000
      6       3.6778     -0.00000
      7       5.8619     -0.00000
      8       6.6868     -0.00000
      9       7.7092     -0.00000
     10       7.9483     -0.00000
     11       8.2762      0.00000
     12       9.1573      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6276      1.00000
      2      -8.3091      1.00000
      3      -6.2392      1.00000
      4      -3.4315      1.00000
      5      -0.1608      1.00000
      6       3.6778     -0.00000
      7       5.8619     -0.00000
      8       6.6868     -0.00000
      9       7.7092     -0.00000
     10       7.9483     -0.00000
     11       8.2762      0.00000
     12       9.1572      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6276      1.00000
      2      -8.3091      1.00000
      3      -6.2392      1.00000
      4      -3.4315      1.00000
      5      -0.1608      1.00000
      6       3.6778     -0.00000
      7       5.8619     -0.00000
      8       6.6868     -0.00000
      9       7.7092     -0.00000
     10       7.9483     -0.00000
     11       8.2762      0.00000
     12       9.1573      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6276      1.00000
      2      -8.3091      1.00000
      3      -6.2392      1.00000
      4      -3.4315      1.00000
      5      -0.1608      1.00000
      6       3.6778     -0.00000
      7       5.8619     -0.00000
      8       6.6868     -0.00000
      9       7.7092     -0.00000
     10       7.9483     -0.00000
     11       8.2762      0.00000
     12       9.1572      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6276      1.00000
      2      -8.3091      1.00000
      3      -6.2392      1.00000
      4      -3.4315      1.00000
      5      -0.1608      1.00000
      6       3.6778     -0.00000
      7       5.8619     -0.00000
      8       6.6868     -0.00000
      9       7.7092     -0.00000
     10       7.9483     -0.00000
     11       8.2762      0.00000
     12       9.1573      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6276      1.00000
      2      -8.3091      1.00000
      3      -6.2392      1.00000
      4      -3.4315      1.00000
      5      -0.1608      1.00000
      6       3.6778     -0.00000
      7       5.8619     -0.00000
      8       6.6868     -0.00000
      9       7.7092     -0.00000
     10       7.9483     -0.00000
     11       8.2762      0.00000
     12       9.1572      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1348      1.00000
      2      -6.8144      1.00000
      3      -4.7355      1.00000
      4      -1.9326      1.00000
      5       1.2205      1.00000
      6       2.8649     -0.02668
      7       4.1236     -0.00000
      8       5.2219     -0.00000
      9       6.0492     -0.00000
     10       7.2283     -0.00000
     11       7.8400     -0.00000
     12       8.4693      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1348      1.00000
      2      -6.8144      1.00000
      3      -4.7355      1.00000
      4      -1.9326      1.00000
      5       1.2205      1.00000
      6       2.8649     -0.02668
      7       4.1236     -0.00000
      8       5.2219     -0.00000
      9       6.0492     -0.00000
     10       7.2283     -0.00000
     11       7.8400     -0.00000
     12       8.4693      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1348      1.00000
      2      -6.8144      1.00000
      3      -4.7355      1.00000
      4      -1.9326      1.00000
      5       1.2205      1.00000
      6       2.8649     -0.02668
      7       4.1236     -0.00000
      8       5.2219     -0.00000
      9       6.0492     -0.00000
     10       7.2283     -0.00000
     11       7.8400     -0.00000
     12       8.4693      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1348      1.00000
      2      -6.8144      1.00000
      3      -4.7355      1.00000
      4      -1.9326      1.00000
      5       1.2205      1.00000
      6       2.8649     -0.02668
      7       4.1236     -0.00000
      8       5.2219     -0.00000
      9       6.0492     -0.00000
     10       7.2283     -0.00000
     11       7.8400     -0.00000
     12       8.4693      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1348      1.00000
      2      -6.8144      1.00000
      3      -4.7355      1.00000
      4      -1.9326      1.00000
      5       1.2205      1.00000
      6       2.8649     -0.02668
      7       4.1236     -0.00000
      8       5.2219     -0.00000
      9       6.0492     -0.00000
     10       7.2283     -0.00000
     11       7.8400     -0.00000
     12       8.4693      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1348      1.00000
      2      -6.8144      1.00000
      3      -4.7355      1.00000
      4      -1.9326      1.00000
      5       1.2205      1.00000
      6       2.8649     -0.02668
      7       4.1236     -0.00000
      8       5.2219     -0.00000
      9       6.0492     -0.00000
     10       7.2283     -0.00000
     11       7.8400     -0.00000
     12       8.4693      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1363      1.00000
      2      -4.8175      1.00000
      3      -2.7455      1.00000
      4      -0.7510      1.00000
      5      -0.0463      1.00000
      6       0.9992      1.00000
      7       2.8304      0.00059
      8       3.4025     -0.00000
      9       5.4074     -0.00000
     10       6.6736     -0.00000
     11       7.3378     -0.00000
     12       8.2909      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1363      1.00000
      2      -4.8175      1.00000
      3      -2.7455      1.00000
      4      -0.7510      1.00000
      5      -0.0463      1.00000
      6       0.9992      1.00000
      7       2.8304      0.00059
      8       3.4025     -0.00000
      9       5.4074     -0.00000
     10       6.6736     -0.00000
     11       7.3378     -0.00000
     12       8.2909      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1363      1.00000
      2      -4.8175      1.00000
      3      -2.7455      1.00000
      4      -0.7510      1.00000
      5      -0.0463      1.00000
      6       0.9992      1.00000
      7       2.8304      0.00060
      8       3.4025     -0.00000
      9       5.4074     -0.00000
     10       6.6736     -0.00000
     11       7.3378     -0.00000
     12       8.2909      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1363      1.00000
      2      -4.8175      1.00000
      3      -2.7455      1.00000
      4      -0.7510      1.00000
      5      -0.0463      1.00000
      6       0.9992      1.00000
      7       2.8304      0.00059
      8       3.4025     -0.00000
      9       5.4074     -0.00000
     10       6.6736     -0.00000
     11       7.3378     -0.00000
     12       8.2909      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1363      1.00000
      2      -4.8175      1.00000
      3      -2.7455      1.00000
      4      -0.7510      1.00000
      5      -0.0463      1.00000
      6       0.9992      1.00000
      7       2.8304      0.00060
      8       3.4025     -0.00000
      9       5.4074     -0.00000
     10       6.6736     -0.00000
     11       7.3378     -0.00000
     12       8.2909      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1363      1.00000
      2      -4.8175      1.00000
      3      -2.7455      1.00000
      4      -0.7510      1.00000
      5      -0.0463      1.00000
      6       0.9992      1.00000
      7       2.8304      0.00059
      8       3.4025     -0.00000
      9       5.4074     -0.00000
     10       6.6736     -0.00000
     11       7.3378     -0.00000
     12       8.2909      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6642      1.00000
      2      -3.5992      1.00000
      3      -2.3981      1.00000
      4      -2.3077      1.00000
      5      -0.5758      1.00000
      6       0.2703      1.00000
      7       2.5152      0.97193
      8       2.9042     -0.03543
      9       5.3686     -0.00000
     10       5.8686     -0.00000
     11       6.9646     -0.00000
     12       8.0995     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6642      1.00000
      2      -3.5992      1.00000
      3      -2.3981      1.00000
      4      -2.3077      1.00000
      5      -0.5758      1.00000
      6       0.2703      1.00000
      7       2.5152      0.97193
      8       2.9042     -0.03543
      9       5.3686     -0.00000
     10       5.8686     -0.00000
     11       6.9646     -0.00000
     12       8.0995     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6642      1.00000
      2      -3.5992      1.00000
      3      -2.3981      1.00000
      4      -2.3077      1.00000
      5      -0.5758      1.00000
      6       0.2703      1.00000
      7       2.5152      0.97193
      8       2.9042     -0.03543
      9       5.3686     -0.00000
     10       5.8686     -0.00000
     11       6.9646     -0.00000
     12       8.0995     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3844      1.00000
      2      -7.0643      1.00000
      3      -4.9871      1.00000
      4      -2.1784      1.00000
      5       1.0358      1.00000
      6       4.3999     -0.00000
      7       5.0806     -0.00000
      8       5.6337     -0.00000
      9       6.3645     -0.00000
     10       6.5444     -0.00000
     11       7.1396     -0.00000
     12       8.0035     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3844      1.00000
      2      -7.0643      1.00000
      3      -4.9871      1.00000
      4      -2.1784      1.00000
      5       1.0358      1.00000
      6       4.3999     -0.00000
      7       5.0806     -0.00000
      8       5.6337     -0.00000
      9       6.3645     -0.00000
     10       6.5444     -0.00000
     11       7.1396     -0.00000
     12       8.0035     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3844      1.00000
      2      -7.0643      1.00000
      3      -4.9871      1.00000
      4      -2.1784      1.00000
      5       1.0358      1.00000
      6       4.3999     -0.00000
      7       5.0806     -0.00000
      8       5.6337     -0.00000
      9       6.3645     -0.00000
     10       6.5444     -0.00000
     11       7.1396     -0.00000
     12       8.0035     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6386      1.00000
      2      -5.3186      1.00000
      3      -3.2393      1.00000
      4      -0.4985      1.00000
      5       1.4825      1.00000
      6       2.6264      0.65015
      7       3.1973     -0.00051
      8       4.2308     -0.00000
      9       4.7903     -0.00000
     10       5.5596     -0.00000
     11       6.6591     -0.00000
     12       7.3699     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6386      1.00000
      2      -5.3186      1.00000
      3      -3.2393      1.00000
      4      -0.4985      1.00000
      5       1.4825      1.00000
      6       2.6264      0.65015
      7       3.1973     -0.00051
      8       4.2308     -0.00000
      9       4.7903     -0.00000
     10       5.5596     -0.00000
     11       6.6591     -0.00000
     12       7.3699     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6386      1.00000
      2      -5.3186      1.00000
      3      -3.2393      1.00000
      4      -0.4985      1.00000
      5       1.4825      1.00000
      6       2.6264      0.65015
      7       3.1973     -0.00051
      8       4.2308     -0.00000
      9       4.7903     -0.00000
     10       5.5596     -0.00000
     11       6.6591     -0.00000
     12       7.3699     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6386      1.00000
      2      -5.3186      1.00000
      3      -3.2393      1.00000
      4      -0.4985      1.00000
      5       1.4825      1.00000
      6       2.6264      0.65015
      7       3.1973     -0.00051
      8       4.2308     -0.00000
      9       4.7903     -0.00000
     10       5.5596     -0.00000
     11       6.6591     -0.00000
     12       7.3699     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6386      1.00000
      2      -5.3186      1.00000
      3      -3.2393      1.00000
      4      -0.4985      1.00000
      5       1.4825      1.00000
      6       2.6264      0.65015
      7       3.1973     -0.00051
      8       4.2308     -0.00000
      9       4.7903     -0.00000
     10       5.5596     -0.00000
     11       6.6591     -0.00000
     12       7.3699     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6386      1.00000
      2      -5.3186      1.00000
      3      -3.2393      1.00000
      4      -0.4985      1.00000
      5       1.4825      1.00000
      6       2.6264      0.65015
      7       3.1973     -0.00051
      8       4.2308     -0.00000
      9       4.7903     -0.00000
     10       5.5596     -0.00000
     11       6.6591     -0.00000
     12       7.3699     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3862      1.00000
      2      -3.0802      1.00000
      3      -1.6509      1.00000
      4      -1.1234      1.00000
      5      -0.2868      1.00000
      6       1.6209      1.00000
      7       2.1428      1.00074
      8       3.5376     -0.00000
      9       4.4688     -0.00000
     10       5.0865     -0.00000
     11       5.4802     -0.00000
     12       7.0929     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3862      1.00000
      2      -3.0802      1.00000
      3      -1.6509      1.00000
      4      -1.1234      1.00000
      5      -0.2868      1.00000
      6       1.6209      1.00000
      7       2.1428      1.00074
      8       3.5376     -0.00000
      9       4.4688     -0.00000
     10       5.0865     -0.00000
     11       5.4802     -0.00000
     12       7.0929     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3862      1.00000
      2      -3.0802      1.00000
      3      -1.6509      1.00000
      4      -1.1234      1.00000
      5      -0.2868      1.00000
      6       1.6209      1.00000
      7       2.1428      1.00074
      8       3.5376     -0.00000
      9       4.4688     -0.00000
     10       5.0865     -0.00000
     11       5.4802     -0.00000
     12       7.0929     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3862      1.00000
      2      -3.0802      1.00000
      3      -1.6509      1.00000
      4      -1.1234      1.00000
      5      -0.2868      1.00000
      6       1.6209      1.00000
      7       2.1428      1.00074
      8       3.5376     -0.00000
      9       4.4688     -0.00000
     10       5.0865     -0.00000
     11       5.4802     -0.00000
     12       7.0929     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3862      1.00000
      2      -3.0802      1.00000
      3      -1.6509      1.00000
      4      -1.1234      1.00000
      5      -0.2868      1.00000
      6       1.6209      1.00000
      7       2.1428      1.00074
      8       3.5376     -0.00000
      9       4.4688     -0.00000
     10       5.0865     -0.00000
     11       5.4802     -0.00000
     12       7.0929     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3862      1.00000
      2      -3.0802      1.00000
      3      -1.6509      1.00000
      4      -1.1234      1.00000
      5      -0.2868      1.00000
      6       1.6209      1.00000
      7       2.1428      1.00074
      8       3.5376     -0.00000
      9       4.4688     -0.00000
     10       5.0865     -0.00000
     11       5.4802     -0.00000
     12       7.0929     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6382      1.00000
      2      -3.3281      1.00000
      3      -1.2855      1.00000
      4       0.6574      1.00000
      5       0.7309      1.00000
      6       1.3256      1.00000
      7       2.1290      1.00053
      8       2.5752      0.83273
      9       4.0013     -0.00000
     10       4.7264     -0.00000
     11       4.9287     -0.00000
     12       6.8673     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6382      1.00000
      2      -3.3281      1.00000
      3      -1.2855      1.00000
      4       0.6574      1.00000
      5       0.7309      1.00000
      6       1.3256      1.00000
      7       2.1290      1.00053
      8       2.5752      0.83273
      9       4.0013     -0.00000
     10       4.7264     -0.00000
     11       4.9287     -0.00000
     12       6.8687     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6382      1.00000
      2      -3.3281      1.00000
      3      -1.2855      1.00000
      4       0.6574      1.00000
      5       0.7309      1.00000
      6       1.3256      1.00000
      7       2.1290      1.00053
      8       2.5752      0.83273
      9       4.0013     -0.00000
     10       4.7264     -0.00000
     11       4.9287     -0.00000
     12       6.8712     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1823      1.00000
      2      -2.1041      1.00000
      3      -0.9176      1.00000
      4      -0.8727      1.00000
      5       0.5402      1.00000
      6       0.7414      1.00000
      7       1.6273      1.00000
      8       1.8357      1.00000
      9       3.9911     -0.00000
     10       4.3242     -0.00000
     11       4.7144     -0.00000
     12       6.7828     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1823      1.00000
      2      -2.1041      1.00000
      3      -0.9176      1.00000
      4      -0.8727      1.00000
      5       0.5402      1.00000
      6       0.7414      1.00000
      7       1.6273      1.00000
      8       1.8357      1.00000
      9       3.9911     -0.00000
     10       4.3242     -0.00000
     11       4.7144     -0.00000
     12       6.7828     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1823      1.00000
      2      -2.1041      1.00000
      3      -0.9176      1.00000
      4      -0.8727      1.00000
      5       0.5402      1.00000
      6       0.7414      1.00000
      7       1.6273      1.00000
      8       1.8357      1.00000
      9       3.9911     -0.00000
     10       4.3242     -0.00000
     11       4.7144     -0.00000
     12       6.7828     -0.00000
 Fermi energy:         2.6631529960

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3649      1.00000
      2     -10.0487      1.00000
      3      -7.9913      1.00000
      4      -5.2072      1.00000
      5      -1.8941      1.00000
      6       2.0883      1.00019
      7       4.5350     -0.00000
      8       6.5274     -0.00000
      9       6.7342     -0.00000
     10      10.8527      0.00000
     11      10.8660      0.00000
     12      15.5501      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1169      1.00000
      2      -9.8003      1.00000
      3      -7.7411      1.00000
      4      -4.9523      1.00000
      5      -1.6442      1.00000
      6       2.3334      1.02109
      7       4.7459     -0.00000
      8       6.7335     -0.00000
      9       6.9346     -0.00000
     10      10.9909      0.00000
     11      11.0368      0.00000
     12      12.3264      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1169      1.00000
      2      -9.8003      1.00000
      3      -7.7411      1.00000
      4      -4.9523      1.00000
      5      -1.6442      1.00000
      6       2.3334      1.02109
      7       4.7459     -0.00000
      8       6.7335     -0.00000
      9       6.9346     -0.00000
     10      10.9909      0.00000
     11      11.0368      0.00000
     12      12.3264      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1169      1.00000
      2      -9.8003      1.00000
      3      -7.7411      1.00000
      4      -4.9523      1.00000
      5      -1.6442      1.00000
      6       2.3334      1.02109
      7       4.7459     -0.00000
      8       6.7335     -0.00000
      9       6.9346     -0.00000
     10      10.9909      0.00000
     11      11.0368      0.00000
     12      12.3264      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3725      1.00000
      2      -9.0550      1.00000
      3      -6.9904      1.00000
      4      -4.1902      1.00000
      5      -0.8988      1.00000
      6       3.0335     -0.01234
      7       5.3594     -0.00000
      8       7.2825     -0.00000
      9       7.4694     -0.00000
     10       8.5920      0.00000
     11       9.4386      0.00000
     12      11.1677      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3725      1.00000
      2      -9.0550      1.00000
      3      -6.9904      1.00000
      4      -4.1902      1.00000
      5      -0.8988      1.00000
      6       3.0335     -0.01234
      7       5.3594     -0.00000
      8       7.2825     -0.00000
      9       7.4694     -0.00000
     10       8.5920      0.00000
     11       9.4386      0.00000
     12      11.1677      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3725      1.00000
      2      -9.0550      1.00000
      3      -6.9904      1.00000
      4      -4.1902      1.00000
      5      -0.8988      1.00000
      6       3.0335     -0.01234
      7       5.3594     -0.00000
      8       7.2825     -0.00000
      9       7.4694     -0.00000
     10       8.5920      0.00000
     11       9.4386      0.00000
     12      11.1677      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1303      1.00000
      2      -7.8110      1.00000
      3      -5.7376      1.00000
      4      -2.9280      1.00000
      5       0.3193      1.00000
      6       3.8674     -0.00000
      7       4.7890     -0.00000
      8       5.8266     -0.00000
      9       6.4784     -0.00000
     10       7.6357     -0.00000
     11       8.3936      0.00000
     12       8.6804      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1303      1.00000
      2      -7.8110      1.00000
      3      -5.7376      1.00000
      4      -2.9280      1.00000
      5       0.3193      1.00000
      6       3.8674     -0.00000
      7       4.7890     -0.00000
      8       5.8266     -0.00000
      9       6.4784     -0.00000
     10       7.6357     -0.00000
     11       8.3936      0.00000
     12       8.6804      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1303      1.00000
      2      -7.8110      1.00000
      3      -5.7376      1.00000
      4      -2.9280      1.00000
      5       0.3193      1.00000
      6       3.8674     -0.00000
      7       4.7890     -0.00000
      8       5.8266     -0.00000
      9       6.4784     -0.00000
     10       7.6357     -0.00000
     11       8.3936      0.00000
     12       8.6804      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3857      1.00000
      2      -6.0649      1.00000
      3      -3.9837      1.00000
      4      -1.2214      1.00000
      5       0.7739      1.00000
      6       1.9763      1.00001
      7       2.5328      0.94012
      8       4.2728     -0.00000
      9       5.8012     -0.00000
     10       6.8550     -0.00000
     11       7.9106     -0.00000
     12       9.8749      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3857      1.00000
      2      -6.0649      1.00000
      3      -3.9837      1.00000
      4      -1.2214      1.00000
      5       0.7739      1.00000
      6       1.9763      1.00001
      7       2.5328      0.94012
      8       4.2728     -0.00000
      9       5.8012     -0.00000
     10       6.8550     -0.00000
     11       7.9106     -0.00000
     12      10.0570      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3857      1.00000
      2      -6.0649      1.00000
      3      -3.9837      1.00000
      4      -1.2214      1.00000
      5       0.7739      1.00000
      6       1.9763      1.00001
      7       2.5328      0.94012
      8       4.2728     -0.00000
      9       5.8012     -0.00000
     10       6.8550     -0.00000
     11       7.9106     -0.00000
     12       9.9495      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1328      1.00000
      2      -3.8211      1.00000
      3      -2.3883      1.00000
      4      -1.8430      1.00000
      5      -1.0137      1.00000
      6       0.9272      1.00000
      7       1.5284      1.00000
      8       3.8971     -0.00000
      9       4.2888     -0.00000
     10       6.7671     -0.00000
     11       7.7021     -0.00000
     12       9.7952      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1328      1.00000
      2      -3.8211      1.00000
      3      -2.3883      1.00000
      4      -1.8430      1.00000
      5      -1.0137      1.00000
      6       0.9272      1.00000
      7       1.5284      1.00000
      8       3.8971     -0.00000
      9       4.2888     -0.00000
     10       6.7671     -0.00000
     11       7.7021     -0.00000
     12       9.7952      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1328      1.00000
      2      -3.8211      1.00000
      3      -2.3883      1.00000
      4      -1.8430      1.00000
      5      -1.0137      1.00000
      6       0.9272      1.00000
      7       1.5284      1.00000
      8       3.8971     -0.00000
      9       4.2888     -0.00000
     10       6.7671     -0.00000
     11       7.7021     -0.00000
     12       9.7952      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6207      1.00000
      2      -9.3035      1.00000
      3      -7.2407      1.00000
      4      -4.4439      1.00000
      5      -1.1464      1.00000
      6       2.8065      0.03276
      7       5.1604     -0.00000
      8       7.1346     -0.00000
      9       7.3161     -0.00000
     10      10.4239      0.00000
     11      10.4411      0.00000
     12      11.1783      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.6207      1.00000
      2      -9.3035      1.00000
      3      -7.2407      1.00000
      4      -4.4439      1.00000
      5      -1.1464      1.00000
      6       2.8065      0.03276
      7       5.1604     -0.00000
      8       7.1346     -0.00000
      9       7.3161     -0.00000
     10      10.4239      0.00000
     11      10.4411      0.00000
     12      11.1770      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6207      1.00000
      2      -9.3035      1.00000
      3      -7.2407      1.00000
      4      -4.4439      1.00000
      5      -1.1464      1.00000
      6       2.8065      0.03276
      7       5.1604     -0.00000
      8       7.1346     -0.00000
      9       7.3161     -0.00000
     10      10.4239      0.00000
     11      10.4411      0.00000
     12      11.1839      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6276      1.00000
      2      -8.3091      1.00000
      3      -6.2392      1.00000
      4      -3.4315      1.00000
      5      -0.1608      1.00000
      6       3.6778     -0.00000
      7       5.8619     -0.00000
      8       6.6868     -0.00000
      9       7.7092     -0.00000
     10       7.9483     -0.00000
     11       8.2700      0.00000
     12       9.1179      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6276      1.00000
      2      -8.3091      1.00000
      3      -6.2392      1.00000
      4      -3.4315      1.00000
      5      -0.1608      1.00000
      6       3.6778     -0.00000
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      8       6.6868     -0.00000
      9       7.7092     -0.00000
     10       7.9483     -0.00000
     11       8.2700      0.00000
     12       9.1210      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6276      1.00000
      2      -8.3091      1.00000
      3      -6.2392      1.00000
      4      -3.4315      1.00000
      5      -0.1608      1.00000
      6       3.6778     -0.00000
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      8       6.6868     -0.00000
      9       7.7092     -0.00000
     10       7.9483     -0.00000
     11       8.2700      0.00000
     12       9.1199      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6276      1.00000
      2      -8.3091      1.00000
      3      -6.2392      1.00000
      4      -3.4315      1.00000
      5      -0.1608      1.00000
      6       3.6778     -0.00000
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      8       6.6868     -0.00000
      9       7.7092     -0.00000
     10       7.9483     -0.00000
     11       8.2700      0.00000
     12       9.1179      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6276      1.00000
      2      -8.3091      1.00000
      3      -6.2392      1.00000
      4      -3.4315      1.00000
      5      -0.1608      1.00000
      6       3.6778     -0.00000
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      8       6.6868     -0.00000
      9       7.7092     -0.00000
     10       7.9483     -0.00000
     11       8.2700      0.00000
     12       9.1176      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6276      1.00000
      2      -8.3091      1.00000
      3      -6.2392      1.00000
      4      -3.4315      1.00000
      5      -0.1608      1.00000
      6       3.6778     -0.00000
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      8       6.6868     -0.00000
      9       7.7092     -0.00000
     10       7.9483     -0.00000
     11       8.2700      0.00000
     12       9.1185      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1348      1.00000
      2      -6.8144      1.00000
      3      -4.7355      1.00000
      4      -1.9326      1.00000
      5       1.2205      1.00000
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      7       4.1236     -0.00000
      8       5.2219     -0.00000
      9       6.0492     -0.00000
     10       7.2283     -0.00000
     11       7.8400     -0.00000
     12       8.4693      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1348      1.00000
      2      -6.8144      1.00000
      3      -4.7355      1.00000
      4      -1.9326      1.00000
      5       1.2205      1.00000
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      8       5.2219     -0.00000
      9       6.0492     -0.00000
     10       7.2283     -0.00000
     11       7.8400     -0.00000
     12       8.4693      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1348      1.00000
      2      -6.8144      1.00000
      3      -4.7355      1.00000
      4      -1.9326      1.00000
      5       1.2205      1.00000
      6       2.8649     -0.02669
      7       4.1236     -0.00000
      8       5.2219     -0.00000
      9       6.0492     -0.00000
     10       7.2283     -0.00000
     11       7.8400     -0.00000
     12       8.4693      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1348      1.00000
      2      -6.8144      1.00000
      3      -4.7355      1.00000
      4      -1.9326      1.00000
      5       1.2205      1.00000
      6       2.8649     -0.02669
      7       4.1236     -0.00000
      8       5.2219     -0.00000
      9       6.0492     -0.00000
     10       7.2283     -0.00000
     11       7.8400     -0.00000
     12       8.4693      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1348      1.00000
      2      -6.8144      1.00000
      3      -4.7355      1.00000
      4      -1.9326      1.00000
      5       1.2205      1.00000
      6       2.8649     -0.02669
      7       4.1236     -0.00000
      8       5.2219     -0.00000
      9       6.0492     -0.00000
     10       7.2283     -0.00000
     11       7.8400     -0.00000
     12       8.4693      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1348      1.00000
      2      -6.8144      1.00000
      3      -4.7355      1.00000
      4      -1.9326      1.00000
      5       1.2205      1.00000
      6       2.8649     -0.02668
      7       4.1236     -0.00000
      8       5.2219     -0.00000
      9       6.0492     -0.00000
     10       7.2283     -0.00000
     11       7.8400     -0.00000
     12       8.4693      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1363      1.00000
      2      -4.8175      1.00000
      3      -2.7455      1.00000
      4      -0.7510      1.00000
      5      -0.0463      1.00000
      6       0.9992      1.00000
      7       2.8304      0.00059
      8       3.4025     -0.00000
      9       5.4074     -0.00000
     10       6.6736     -0.00000
     11       7.3378     -0.00000
     12       8.2906      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1363      1.00000
      2      -4.8175      1.00000
      3      -2.7455      1.00000
      4      -0.7510      1.00000
      5      -0.0463      1.00000
      6       0.9992      1.00000
      7       2.8304      0.00059
      8       3.4025     -0.00000
      9       5.4074     -0.00000
     10       6.6736     -0.00000
     11       7.3378     -0.00000
     12       8.2906      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1363      1.00000
      2      -4.8175      1.00000
      3      -2.7455      1.00000
      4      -0.7510      1.00000
      5      -0.0463      1.00000
      6       0.9992      1.00000
      7       2.8304      0.00059
      8       3.4025     -0.00000
      9       5.4074     -0.00000
     10       6.6736     -0.00000
     11       7.3378     -0.00000
     12       8.2906      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1363      1.00000
      2      -4.8175      1.00000
      3      -2.7455      1.00000
      4      -0.7510      1.00000
      5      -0.0463      1.00000
      6       0.9992      1.00000
      7       2.8304      0.00059
      8       3.4025     -0.00000
      9       5.4074     -0.00000
     10       6.6736     -0.00000
     11       7.3378     -0.00000
     12       8.2906      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1363      1.00000
      2      -4.8175      1.00000
      3      -2.7455      1.00000
      4      -0.7510      1.00000
      5      -0.0463      1.00000
      6       0.9992      1.00000
      7       2.8304      0.00059
      8       3.4025     -0.00000
      9       5.4074     -0.00000
     10       6.6736     -0.00000
     11       7.3378     -0.00000
     12       8.2906      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1363      1.00000
      2      -4.8175      1.00000
      3      -2.7455      1.00000
      4      -0.7510      1.00000
      5      -0.0463      1.00000
      6       0.9992      1.00000
      7       2.8304      0.00060
      8       3.4025     -0.00000
      9       5.4074     -0.00000
     10       6.6736     -0.00000
     11       7.3378     -0.00000
     12       8.2906      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6642      1.00000
      2      -3.5992      1.00000
      3      -2.3981      1.00000
      4      -2.3077      1.00000
      5      -0.5758      1.00000
      6       0.2703      1.00000
      7       2.5152      0.97193
      8       2.9042     -0.03543
      9       5.3686     -0.00000
     10       5.8686     -0.00000
     11       6.9646     -0.00000
     12       8.0995     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6642      1.00000
      2      -3.5992      1.00000
      3      -2.3981      1.00000
      4      -2.3077      1.00000
      5      -0.5758      1.00000
      6       0.2703      1.00000
      7       2.5152      0.97193
      8       2.9042     -0.03543
      9       5.3686     -0.00000
     10       5.8686     -0.00000
     11       6.9646     -0.00000
     12       8.0995     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6642      1.00000
      2      -3.5992      1.00000
      3      -2.3981      1.00000
      4      -2.3077      1.00000
      5      -0.5758      1.00000
      6       0.2703      1.00000
      7       2.5152      0.97193
      8       2.9042     -0.03543
      9       5.3686     -0.00000
     10       5.8686     -0.00000
     11       6.9646     -0.00000
     12       8.0995     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3844      1.00000
      2      -7.0643      1.00000
      3      -4.9871      1.00000
      4      -2.1784      1.00000
      5       1.0358      1.00000
      6       4.3999     -0.00000
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      8       5.6337     -0.00000
      9       6.3645     -0.00000
     10       6.5444     -0.00000
     11       7.1396     -0.00000
     12       8.0035     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3844      1.00000
      2      -7.0643      1.00000
      3      -4.9871      1.00000
      4      -2.1784      1.00000
      5       1.0358      1.00000
      6       4.3999     -0.00000
      7       5.0806     -0.00000
      8       5.6337     -0.00000
      9       6.3645     -0.00000
     10       6.5444     -0.00000
     11       7.1396     -0.00000
     12       8.0035     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3844      1.00000
      2      -7.0643      1.00000
      3      -4.9871      1.00000
      4      -2.1784      1.00000
      5       1.0358      1.00000
      6       4.3999     -0.00000
      7       5.0806     -0.00000
      8       5.6337     -0.00000
      9       6.3645     -0.00000
     10       6.5444     -0.00000
     11       7.1396     -0.00000
     12       8.0035     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6386      1.00000
      2      -5.3186      1.00000
      3      -3.2393      1.00000
      4      -0.4985      1.00000
      5       1.4825      1.00000
      6       2.6264      0.65015
      7       3.1973     -0.00051
      8       4.2308     -0.00000
      9       4.7903     -0.00000
     10       5.5596     -0.00000
     11       6.6591     -0.00000
     12       7.3699     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6386      1.00000
      2      -5.3186      1.00000
      3      -3.2393      1.00000
      4      -0.4985      1.00000
      5       1.4825      1.00000
      6       2.6264      0.65015
      7       3.1973     -0.00051
      8       4.2308     -0.00000
      9       4.7903     -0.00000
     10       5.5596     -0.00000
     11       6.6591     -0.00000
     12       7.3699     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6386      1.00000
      2      -5.3186      1.00000
      3      -3.2393      1.00000
      4      -0.4985      1.00000
      5       1.4825      1.00000
      6       2.6264      0.65015
      7       3.1973     -0.00051
      8       4.2308     -0.00000
      9       4.7903     -0.00000
     10       5.5596     -0.00000
     11       6.6591     -0.00000
     12       7.3699     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6386      1.00000
      2      -5.3186      1.00000
      3      -3.2393      1.00000
      4      -0.4985      1.00000
      5       1.4825      1.00000
      6       2.6264      0.65014
      7       3.1973     -0.00051
      8       4.2308     -0.00000
      9       4.7903     -0.00000
     10       5.5596     -0.00000
     11       6.6591     -0.00000
     12       7.3699     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6386      1.00000
      2      -5.3186      1.00000
      3      -3.2393      1.00000
      4      -0.4985      1.00000
      5       1.4825      1.00000
      6       2.6264      0.65015
      7       3.1973     -0.00051
      8       4.2308     -0.00000
      9       4.7903     -0.00000
     10       5.5596     -0.00000
     11       6.6591     -0.00000
     12       7.3699     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6386      1.00000
      2      -5.3186      1.00000
      3      -3.2393      1.00000
      4      -0.4985      1.00000
      5       1.4825      1.00000
      6       2.6264      0.65015
      7       3.1973     -0.00051
      8       4.2308     -0.00000
      9       4.7903     -0.00000
     10       5.5596     -0.00000
     11       6.6591     -0.00000
     12       7.3699     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3862      1.00000
      2      -3.0802      1.00000
      3      -1.6509      1.00000
      4      -1.1234      1.00000
      5      -0.2868      1.00000
      6       1.6209      1.00000
      7       2.1428      1.00074
      8       3.5376     -0.00000
      9       4.4688     -0.00000
     10       5.0865     -0.00000
     11       5.4802     -0.00000
     12       7.0929     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3862      1.00000
      2      -3.0802      1.00000
      3      -1.6509      1.00000
      4      -1.1234      1.00000
      5      -0.2868      1.00000
      6       1.6209      1.00000
      7       2.1428      1.00074
      8       3.5376     -0.00000
      9       4.4688     -0.00000
     10       5.0865     -0.00000
     11       5.4802     -0.00000
     12       7.0929     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3862      1.00000
      2      -3.0802      1.00000
      3      -1.6509      1.00000
      4      -1.1234      1.00000
      5      -0.2868      1.00000
      6       1.6209      1.00000
      7       2.1428      1.00074
      8       3.5376     -0.00000
      9       4.4688     -0.00000
     10       5.0865     -0.00000
     11       5.4802     -0.00000
     12       7.0929     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3862      1.00000
      2      -3.0802      1.00000
      3      -1.6509      1.00000
      4      -1.1234      1.00000
      5      -0.2868      1.00000
      6       1.6209      1.00000
      7       2.1428      1.00074
      8       3.5376     -0.00000
      9       4.4688     -0.00000
     10       5.0865     -0.00000
     11       5.4802     -0.00000
     12       7.0929     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3862      1.00000
      2      -3.0802      1.00000
      3      -1.6509      1.00000
      4      -1.1234      1.00000
      5      -0.2868      1.00000
      6       1.6209      1.00000
      7       2.1428      1.00074
      8       3.5376     -0.00000
      9       4.4688     -0.00000
     10       5.0865     -0.00000
     11       5.4802     -0.00000
     12       7.0929     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3862      1.00000
      2      -3.0802      1.00000
      3      -1.6509      1.00000
      4      -1.1234      1.00000
      5      -0.2868      1.00000
      6       1.6209      1.00000
      7       2.1428      1.00074
      8       3.5376     -0.00000
      9       4.4688     -0.00000
     10       5.0865     -0.00000
     11       5.4802     -0.00000
     12       7.0929     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6382      1.00000
      2      -3.3281      1.00000
      3      -1.2855      1.00000
      4       0.6574      1.00000
      5       0.7309      1.00000
      6       1.3256      1.00000
      7       2.1290      1.00053
      8       2.5752      0.83274
      9       4.0013     -0.00000
     10       4.7264     -0.00000
     11       4.9287     -0.00000
     12       6.8682     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6382      1.00000
      2      -3.3281      1.00000
      3      -1.2855      1.00000
      4       0.6574      1.00000
      5       0.7309      1.00000
      6       1.3256      1.00000
      7       2.1290      1.00053
      8       2.5752      0.83274
      9       4.0013     -0.00000
     10       4.7264     -0.00000
     11       4.9287     -0.00000
     12       6.8670     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6382      1.00000
      2      -3.3281      1.00000
      3      -1.2855      1.00000
      4       0.6574      1.00000
      5       0.7309      1.00000
      6       1.3256      1.00000
      7       2.1290      1.00053
      8       2.5752      0.83274
      9       4.0013     -0.00000
     10       4.7264     -0.00000
     11       4.9287     -0.00000
     12       6.8671     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1823      1.00000
      2      -2.1041      1.00000
      3      -0.9176      1.00000
      4      -0.8727      1.00000
      5       0.5402      1.00000
      6       0.7414      1.00000
      7       1.6273      1.00000
      8       1.8357      1.00000
      9       3.9911     -0.00000
     10       4.3242     -0.00000
     11       4.7144     -0.00000
     12       6.7828     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1823      1.00000
      2      -2.1041      1.00000
      3      -0.9176      1.00000
      4      -0.8727      1.00000
      5       0.5402      1.00000
      6       0.7414      1.00000
      7       1.6273      1.00000
      8       1.8357      1.00000
      9       3.9911     -0.00000
     10       4.3242     -0.00000
     11       4.7144     -0.00000
     12       6.7828     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1823      1.00000
      2      -2.1041      1.00000
      3      -0.9176      1.00000
      4      -0.8727      1.00000
      5       0.5402      1.00000
      6       0.7414      1.00000
      7       1.6273      1.00000
      8       1.8357      1.00000
      9       3.9911     -0.00000
     10       4.3242     -0.00000
     11       4.7144     -0.00000
     12       6.7828     -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
  8.083  13.800   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.800  23.551   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.472   0.000
 -0.000  -0.000   0.000   0.000   1.880   0.000   0.000   5.469
  0.000   0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472   0.000  -0.000  15.783   0.000
 -0.000  -0.000   0.000   0.000   5.469   0.000   0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.083  13.800  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.800  23.551  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
 -0.000  -0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
117.786 -62.897   0.000  -0.309  -0.000  -0.000   0.011   0.000
-62.897  33.587  -0.000   0.155   0.000   0.000  -0.005  -0.000
  0.000  -0.000   2.092   0.000  -0.000  -0.325  -0.000   0.000
 -0.309   0.155   0.000   1.652  -0.000  -0.000  -0.254  -0.000
 -0.000   0.000  -0.000  -0.000   2.092   0.000   0.000  -0.325
 -0.000   0.000  -0.325  -0.000   0.000   0.050  -0.000  -0.000
  0.011  -0.005  -0.000  -0.254   0.000  -0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.325  -0.000   0.000   0.050
 total augmentation occupancy for first ion, spin component:           2
 -0.001   0.001   0.000   0.001  -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
  0.001  -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


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


    FORLOC:  cpu time      0.0008: real time      0.0008
    FORHF :  cpu time    101.0094: real time    101.3913
    FORNL :  cpu time      0.0456: real time      0.0458
    FORCOR:  cpu time      1.1424: real time      1.1449
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.285E-05 0.505E-06 0.156E+03   0.434E-13 0.302E-13 -.155E+03   -.298E-05 0.543E-07 -.961E+00
   -.527E-06 -.670E-05 0.512E+02   -.136E-12 -.825E-13 -.517E+02   0.830E-06 0.682E-05 0.500E+00
   0.503E-06 0.282E-05 -.513E+02   0.144E-12 0.787E-13 0.518E+02   0.272E-06 -.341E-05 -.474E+00
   -.182E-06 0.616E-05 -.156E+03   -.470E-13 -.271E-13 0.155E+03   -.764E-06 -.661E-05 0.935E+00
 -----------------------------------------------------------------------------------------------
   0.162E-05 0.229E-05 -.714E-02   0.416E-14 -.674E-15 -.568E-13   -.264E-05 -.315E-05 -.110E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000001     -0.050556
      1.42873      0.82488      2.32898         0.000000      0.000000      0.010399
      2.85746      1.64976      4.67032         0.000001     -0.000000      0.009319
      0.00000      0.00000      7.00465        -0.000002     -0.000001      0.030839
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000001     -0.008541


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92882071 eV

  energy  without entropy=      -10.92825588  energy(sigma->0) =      -10.92863243
 
 d Force = 0.1501861E-03[ 0.110E-03, 0.191E-03]  d Energy = 0.1593662E-03-0.918E-05
 d Force = 0.8582553E+00[ 0.858E+00, 0.859E+00]  d Ewald  = 0.8582554E+00-0.723E-07


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


    POTLOK:  cpu time      1.1481: real time      1.1507


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




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


    WAVPRE:  cpu time      0.0031: real time      0.1028
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0311: real time      0.0312
    POTLOK:  cpu time      1.1513: real time      1.1539
    EDDIAG:  cpu time    138.3322: real time    138.8641
    CHARGE:  cpu time      0.0776: real time      0.0779
 writing wavefunctions
     LOOP+:  cpu time   1497.2568: real time   1503.3044


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


    POTLOK:  cpu time      0.3786: real time      0.3797
    SETDIJ:  cpu time      0.7690: real time      0.7703
    TRIAL :  cpu time    138.0637: real time    138.5956
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0780: real time      0.0783
    --------------------------------------------
      LOOP:  cpu time    139.2930: real time    139.8789

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2512550E-02  (-0.1590182E-02)
 number of electron      12.0000000 magnetization      -0.0000018
 augmentation part       -0.0024069 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.63735305
  -Hartree energ DENC   =      -506.67578863
  -exchange      EXHF   =        26.49170733
  -V(xc)+E(xc)   XCENC  =       -66.89317392
  PAW double counting   =     82644.98048119   -82564.21987484
  entropy T*S    EENTRO =        -0.00000451
  eigenvalues    EBANDS =       -34.15639324
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92630046 eV

  energy without entropy =      -10.92629595  energy(sigma->0) =      -10.92629896
  exchange ACFDT corr.  =        -0.00227548  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3795: real time      0.3807
    SETDIJ:  cpu time      0.7712: real time      0.7726
    TRIAL :  cpu time    138.1788: real time    138.7088
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0779: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    139.4096: real time    139.9425

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1155825E-02  (-0.8939423E-03)
 number of electron      12.0000000 magnetization      -0.0000020
 augmentation part       -0.0023997 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.63735305
  -Hartree energ DENC   =      -506.18845817
  -exchange      EXHF   =        26.48913922
  -V(xc)+E(xc)   XCENC  =       -66.89403401
  PAW double counting   =     82645.74835813   -82564.98769246
  entropy T*S    EENTRO =         0.00002834
  eigenvalues    EBANDS =       -34.64155069
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92745628 eV

  energy without entropy =      -10.92748462  energy(sigma->0) =      -10.92746573
  exchange ACFDT corr.  =        -0.00224889  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3799: real time      0.3812
    SETDIJ:  cpu time      0.7678: real time      0.7691
    TRIAL :  cpu time    138.1367: real time    138.6648
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0777: real time      0.0780
    --------------------------------------------
      LOOP:  cpu time    139.3644: real time    139.8953

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5765215E-03  (-0.4780541E-03)
 number of electron      12.0000000 magnetization      -0.0000022
 augmentation part       -0.0023980 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.63735305
  -Hartree energ DENC   =      -505.87903138
  -exchange      EXHF   =        26.48717658
  -V(xc)+E(xc)   XCENC  =       -66.89466574
  PAW double counting   =     82649.63814417   -82568.87742615
  entropy T*S    EENTRO =         0.00004100
  eigenvalues    EBANDS =       -34.94904483
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92803281 eV

  energy without entropy =      -10.92807381  energy(sigma->0) =      -10.92804647
  exchange ACFDT corr.  =        -0.00221418  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3798: real time      0.3810
    SETDIJ:  cpu time      0.7706: real time      0.7720
    TRIAL :  cpu time    138.3301: real time    138.8634
    CORREC:  cpu time      0.0019: real time      0.0020
    CHARGE:  cpu time      0.0784: real time      0.0787
    --------------------------------------------
      LOOP:  cpu time    139.5612: real time    140.0973

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3550696E-03  (-0.3054808E-03)
 number of electron      12.0000000 magnetization      -0.0000023
 augmentation part       -0.0023973 magnetization      -0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.63735305
  -Hartree energ DENC   =      -505.93826454
  -exchange      EXHF   =        26.48683955
  -V(xc)+E(xc)   XCENC  =       -66.89473946
  PAW double counting   =     82658.32963364   -82577.56896425
  entropy T*S    EENTRO =         0.00003478
  eigenvalues    EBANDS =       -34.88972003
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92838788 eV

  energy without entropy =      -10.92842266  energy(sigma->0) =      -10.92839947
  exchange ACFDT corr.  =        -0.00220855  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3798: real time      0.3810
    SETDIJ:  cpu time      0.7693: real time      0.7706
    TRIAL :  cpu time    138.8645: real time    139.3965
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0780: real time      0.0783
    --------------------------------------------
      LOOP:  cpu time    140.0939: real time    140.6286

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2047299E-03  (-0.1155008E-03)
 number of electron      12.0000000 magnetization      -0.0000023
 augmentation part       -0.0023940 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.63735305
  -Hartree energ DENC   =      -506.13123212
  -exchange      EXHF   =        26.48725420
  -V(xc)+E(xc)   XCENC  =       -66.89456282
  PAW double counting   =     82671.35473047   -82590.59411904
  entropy T*S    EENTRO =         0.00002073
  eigenvalues    EBANDS =       -34.69748429
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92859261 eV

  energy without entropy =      -10.92861334  energy(sigma->0) =      -10.92859952
  exchange ACFDT corr.  =        -0.00221648  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3793: real time      0.3805
    SETDIJ:  cpu time      0.7699: real time      0.7712
    TRIAL :  cpu time    138.3227: real time    138.8483
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0777: real time      0.0780
    --------------------------------------------
      LOOP:  cpu time    139.5519: real time    140.0803

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7632444E-04  (-0.7322312E-04)
 number of electron      12.0000000 magnetization      -0.0000022
 augmentation part       -0.0023875 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.63735305
  -Hartree energ DENC   =      -506.22456871
  -exchange      EXHF   =        26.48750157
  -V(xc)+E(xc)   XCENC  =       -66.89445682
  PAW double counting   =     82687.53904304   -82606.77844922
  entropy T*S    EENTRO =         0.00000793
  eigenvalues    EBANDS =       -34.60454574
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92866893 eV

  energy without entropy =      -10.92867686  energy(sigma->0) =      -10.92867157
  exchange ACFDT corr.  =        -0.00222566  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3793: real time      0.3805
    SETDIJ:  cpu time      0.7672: real time      0.7685
    TRIAL :  cpu time    137.9501: real time    138.4706
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0778: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    139.1766: real time    139.6999

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5596034E-04  (-0.4466614E-04)
 number of electron      12.0000000 magnetization      -0.0000021
 augmentation part       -0.0023804 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.63735305
  -Hartree energ DENC   =      -506.18090459
  -exchange      EXHF   =        26.48730375
  -V(xc)+E(xc)   XCENC  =       -66.89451485
  PAW double counting   =     82705.18040456   -82624.41984049
  entropy T*S    EENTRO =        -0.00000226
  eigenvalues    EBANDS =       -34.64796741
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92872489 eV

  energy without entropy =      -10.92872263  energy(sigma->0) =      -10.92872414
  exchange ACFDT corr.  =        -0.00223000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3799: real time      0.3810
    SETDIJ:  cpu time      0.7680: real time      0.7693
    TRIAL :  cpu time    137.6768: real time    138.1955
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0777: real time      0.0780
    --------------------------------------------
      LOOP:  cpu time    138.9046: real time    139.4261

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3048776E-04  (-0.1991335E-04)
 number of electron      12.0000000 magnetization      -0.0000021
 augmentation part       -0.0023744 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.63735305
  -Hartree energ DENC   =      -506.10556406
  -exchange      EXHF   =        26.48700180
  -V(xc)+E(xc)   XCENC  =       -66.89461482
  PAW double counting   =     82721.84721163   -82641.08664216
  entropy T*S    EENTRO =        -0.00001062
  eigenvalues    EBANDS =       -34.72293171
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92875538 eV

  energy without entropy =      -10.92874476  energy(sigma->0) =      -10.92875184
  exchange ACFDT corr.  =        -0.00223200  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3792: real time      0.3804
    SETDIJ:  cpu time      0.7690: real time      0.7703
    TRIAL :  cpu time    138.0367: real time    138.5635
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0776: real time      0.0779
    --------------------------------------------
      LOOP:  cpu time    139.2647: real time    139.7944

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1543268E-04  (-0.1562051E-04)
 number of electron      12.0000000 magnetization      -0.0000020
 augmentation part       -0.0023696 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.63735305
  -Hartree energ DENC   =      -506.08477285
  -exchange      EXHF   =        26.48692760
  -V(xc)+E(xc)   XCENC  =       -66.89463635
  PAW double counting   =     82736.40355490   -82655.64302806
  entropy T*S    EENTRO =        -0.00001711
  eigenvalues    EBANDS =       -34.74359164
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92877081 eV

  energy without entropy =      -10.92875371  energy(sigma->0) =      -10.92876511
  exchange ACFDT corr.  =        -0.00223460  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3794: real time      0.3806
    SETDIJ:  cpu time      0.7701: real time      0.7714
    TRIAL :  cpu time    138.2125: real time    138.7438
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0778: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    139.4420: real time    139.9761

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1232936E-04  (-0.8487465E-05)
 number of electron      12.0000000 magnetization      -0.0000020
 augmentation part       -0.0023654 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.63735305
  -Hartree energ DENC   =      -506.11051186
  -exchange      EXHF   =        26.48702421
  -V(xc)+E(xc)   XCENC  =       -66.89459869
  PAW double counting   =     82748.81864195   -82668.05810181
  entropy T*S    EENTRO =        -0.00002138
  eigenvalues    EBANDS =       -34.71800605
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92878314 eV

  energy without entropy =      -10.92876176  energy(sigma->0) =      -10.92877601
  exchange ACFDT corr.  =        -0.00223766  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3793: real time      0.3805
    SETDIJ:  cpu time      0.7674: real time      0.7688
    TRIAL :  cpu time    138.1779: real time    138.7069
    CORREC:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time    137.9176: real time    138.4483
    CHARGE:  cpu time      0.0797: real time      0.0800
    --------------------------------------------
      LOOP:  cpu time    277.3243: real time    278.3868

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6074033E-05  (-0.3733861E-05)
 number of electron      12.0000000 magnetization      -0.0000020
 augmentation part       -0.0023614 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       274.63735305
  -Hartree energ DENC   =      -506.13723099
  -exchange      EXHF   =        26.48707149
  -V(xc)+E(xc)   XCENC  =       -66.89456815
  PAW double counting   =     82759.35767950   -82678.59714460
  entropy T*S    EENTRO =        -0.00002366
  eigenvalues    EBANDS =       -34.69138972
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92878921 eV

  energy without entropy =      -10.92876555  energy(sigma->0) =      -10.92878133
  exchange ACFDT corr.  =        -0.00223972  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0312


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3728       2 -70.4141       3 -70.4131       4 -70.3767
 
 
 
 E-fermi :   2.6625     XC(G=0):  -4.7775     alpha+bet : -8.1680

 Fermi energy:         2.6625173779

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3461      1.00000
      2     -10.0543      1.00000
      3      -7.9791      1.00000
      4      -5.2128      1.00000
      5      -1.8932      1.00000
      6       2.0742      1.00013
      7       4.5300     -0.00000
      8       6.5226     -0.00000
      9       6.7273     -0.00000
     10      10.8494      0.00000
     11      10.8593      0.00000
     12      15.5723      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0980      1.00000
      2      -9.8060      1.00000
      3      -7.7288      1.00000
      4      -4.9579      1.00000
      5      -1.6432      1.00000
      6       2.3196      1.01806
      7       4.7409     -0.00000
      8       6.7288     -0.00000
      9       6.9278     -0.00000
     10      10.9867      0.00000
     11      11.0326      0.00000
     12      12.3420      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0980      1.00000
      2      -9.8060      1.00000
      3      -7.7288      1.00000
      4      -4.9579      1.00000
      5      -1.6432      1.00000
      6       2.3196      1.01806
      7       4.7409     -0.00000
      8       6.7288     -0.00000
      9       6.9278     -0.00000
     10      10.9867      0.00000
     11      11.0326      0.00000
     12      12.3420      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0980      1.00000
      2      -9.8060      1.00000
      3      -7.7288      1.00000
      4      -4.9579      1.00000
      5      -1.6432      1.00000
      6       2.3196      1.01806
      7       4.7409     -0.00000
      8       6.7288     -0.00000
      9       6.9278     -0.00000
     10      10.9867      0.00000
     11      11.0326      0.00000
     12      12.3420      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3536      1.00000
      2      -9.0607      1.00000
      3      -6.9780      1.00000
      4      -4.1957      1.00000
      5      -0.8975      1.00000
      6       3.0207     -0.01468
      7       5.3545     -0.00000
      8       7.2805     -0.00000
      9       7.4634     -0.00000
     10       8.6071      0.00000
     11       9.4328      0.00000
     12      11.1770      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3536      1.00000
      2      -9.0607      1.00000
      3      -6.9780      1.00000
      4      -4.1957      1.00000
      5      -0.8975      1.00000
      6       3.0207     -0.01468
      7       5.3545     -0.00000
      8       7.2805     -0.00000
      9       7.4634     -0.00000
     10       8.6071      0.00000
     11       9.4328      0.00000
     12      11.1770      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3536      1.00000
      2      -9.0607      1.00000
      3      -6.9780      1.00000
      4      -4.1957      1.00000
      5      -0.8975      1.00000
      6       3.0207     -0.01468
      7       5.3545     -0.00000
      8       7.2805     -0.00000
      9       7.4634     -0.00000
     10       8.6071      0.00000
     11       9.4328      0.00000
     12      11.1770      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1113      1.00000
      2      -7.8168      1.00000
      3      -5.7249      1.00000
      4      -2.9334      1.00000
      5       0.3210      1.00000
      6       3.8677     -0.00000
      7       4.7940     -0.00000
      8       5.8199     -0.00000
      9       6.4756     -0.00000
     10       7.6473     -0.00000
     11       8.3887      0.00000
     12       8.6757      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1113      1.00000
      2      -7.8168      1.00000
      3      -5.7249      1.00000
      4      -2.9334      1.00000
      5       0.3210      1.00000
      6       3.8678     -0.00000
      7       4.7940     -0.00000
      8       5.8199     -0.00000
      9       6.4756     -0.00000
     10       7.6473     -0.00000
     11       8.3887      0.00000
     12       8.6781      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1113      1.00000
      2      -7.8168      1.00000
      3      -5.7249      1.00000
      4      -2.9334      1.00000
      5       0.3210      1.00000
      6       3.8677     -0.00000
      7       4.7940     -0.00000
      8       5.8199     -0.00000
      9       6.4756     -0.00000
     10       7.6473     -0.00000
     11       8.3887      0.00000
     12       8.6763      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3665      1.00000
      2      -6.0708      1.00000
      3      -3.9706      1.00000
      4      -1.2258      1.00000
      5       0.7911      1.00000
      6       1.9777      1.00001
      7       2.5279      0.95049
      8       4.2863     -0.00000
      9       5.7896     -0.00000
     10       6.8495     -0.00000
     11       7.9062     -0.00000
     12      10.0281      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3665      1.00000
      2      -6.0708      1.00000
      3      -3.9706      1.00000
      4      -1.2258      1.00000
      5       0.7911      1.00000
      6       1.9777      1.00001
      7       2.5279      0.95050
      8       4.2863     -0.00000
      9       5.7896     -0.00000
     10       6.8495     -0.00000
     11       7.9062     -0.00000
     12      10.0646      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3665      1.00000
      2      -6.0708      1.00000
      3      -3.9706      1.00000
      4      -1.2258      1.00000
      5       0.7911      1.00000
      6       1.9777      1.00001
      7       2.5279      0.95049
      8       4.2863     -0.00000
      9       5.7896     -0.00000
     10       6.8495     -0.00000
     11       7.9062     -0.00000
     12      10.1341      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1133      1.00000
      2      -3.8271      1.00000
      3      -2.3684      1.00000
      4      -1.8314      1.00000
      5      -1.0179      1.00000
      6       0.9342      1.00000
      7       1.5289      1.00000
      8       3.8924     -0.00000
      9       4.2896     -0.00000
     10       6.7670     -0.00000
     11       7.6928     -0.00000
     12       9.8138      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1133      1.00000
      2      -3.8271      1.00000
      3      -2.3684      1.00000
      4      -1.8314      1.00000
      5      -1.0179      1.00000
      6       0.9342      1.00000
      7       1.5289      1.00000
      8       3.8924     -0.00000
      9       4.2896     -0.00000
     10       6.7670     -0.00000
     11       7.6928     -0.00000
     12       9.8138      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1133      1.00000
      2      -3.8271      1.00000
      3      -2.3684      1.00000
      4      -1.8314      1.00000
      5      -1.0179      1.00000
      6       0.9342      1.00000
      7       1.5289      1.00000
      8       3.8924     -0.00000
      9       4.2896     -0.00000
     10       6.7670     -0.00000
     11       7.6928     -0.00000
     12       9.8138      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6019      1.00000
      2      -9.3092      1.00000
      3      -7.2284      1.00000
      4      -4.4494      1.00000
      5      -1.1452      1.00000
      6       2.7932      0.05623
      7       5.1554     -0.00000
      8       7.1303     -0.00000
      9       7.3095     -0.00000
     10      10.4419      0.00000
     11      10.4583      0.00000
     12      11.1671      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.6019      1.00000
      2      -9.3092      1.00000
      3      -7.2284      1.00000
      4      -4.4494      1.00000
      5      -1.1452      1.00000
      6       2.7932      0.05623
      7       5.1554     -0.00000
      8       7.1303     -0.00000
      9       7.3095     -0.00000
     10      10.4421      0.00000
     11      10.4580      0.00000
     12      11.2494      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6019      1.00000
      2      -9.3092      1.00000
      3      -7.2284      1.00000
      4      -4.4494      1.00000
      5      -1.1452      1.00000
      6       2.7932      0.05623
      7       5.1554     -0.00000
      8       7.1303     -0.00000
      9       7.3095     -0.00000
     10      10.4419      0.00000
     11      10.4583      0.00000
     12      11.1755      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6087      1.00000
      2      -8.3148      1.00000
      3      -6.2266      1.00000
      4      -3.4369      1.00000
      5      -0.1593      1.00000
      6       3.6668     -0.00000
      7       5.8597     -0.00000
      8       6.7000     -0.00000
      9       7.7036     -0.00000
     10       7.9449     -0.00000
     11       8.2688      0.00000
     12       9.1521      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6087      1.00000
      2      -8.3148      1.00000
      3      -6.2266      1.00000
      4      -3.4369      1.00000
      5      -0.1593      1.00000
      6       3.6668     -0.00000
      7       5.8597     -0.00000
      8       6.7000     -0.00000
      9       7.7036     -0.00000
     10       7.9449     -0.00000
     11       8.2688      0.00000
     12       9.1521      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6087      1.00000
      2      -8.3148      1.00000
      3      -6.2266      1.00000
      4      -3.4369      1.00000
      5      -0.1593      1.00000
      6       3.6668     -0.00000
      7       5.8597     -0.00000
      8       6.7000     -0.00000
      9       7.7036     -0.00000
     10       7.9449     -0.00000
     11       8.2688      0.00000
     12       9.1521      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6087      1.00000
      2      -8.3148      1.00000
      3      -6.2266      1.00000
      4      -3.4369      1.00000
      5      -0.1593      1.00000
      6       3.6668     -0.00000
      7       5.8597     -0.00000
      8       6.7000     -0.00000
      9       7.7036     -0.00000
     10       7.9449     -0.00000
     11       8.2688      0.00000
     12       9.1521      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6087      1.00000
      2      -8.3148      1.00000
      3      -6.2266      1.00000
      4      -3.4369      1.00000
      5      -0.1593      1.00000
      6       3.6668     -0.00000
      7       5.8597     -0.00000
      8       6.7000     -0.00000
      9       7.7036     -0.00000
     10       7.9449     -0.00000
     11       8.2688      0.00000
     12       9.1521      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6087      1.00000
      2      -8.3148      1.00000
      3      -6.2266      1.00000
      4      -3.4369      1.00000
      5      -0.1593      1.00000
      6       3.6668     -0.00000
      7       5.8597     -0.00000
      8       6.7000     -0.00000
      9       7.7036     -0.00000
     10       7.9449     -0.00000
     11       8.2688      0.00000
     12       9.1521      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1157      1.00000
      2      -6.8203      1.00000
      3      -4.7226      1.00000
      4      -1.9378      1.00000
      5       1.2236      1.00000
      6       2.8824     -0.03225
      7       4.1171     -0.00000
      8       5.2114     -0.00000
      9       6.0621     -0.00000
     10       7.2259     -0.00000
     11       7.8515     -0.00000
     12       8.4660      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1157      1.00000
      2      -6.8203      1.00000
      3      -4.7226      1.00000
      4      -1.9378      1.00000
      5       1.2236      1.00000
      6       2.8824     -0.03225
      7       4.1171     -0.00000
      8       5.2114     -0.00000
      9       6.0621     -0.00000
     10       7.2259     -0.00000
     11       7.8515     -0.00000
     12       8.4660      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1157      1.00000
      2      -6.8203      1.00000
      3      -4.7226      1.00000
      4      -1.9378      1.00000
      5       1.2236      1.00000
      6       2.8824     -0.03225
      7       4.1171     -0.00000
      8       5.2114     -0.00000
      9       6.0621     -0.00000
     10       7.2259     -0.00000
     11       7.8515     -0.00000
     12       8.4660      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1157      1.00000
      2      -6.8203      1.00000
      3      -4.7226      1.00000
      4      -1.9378      1.00000
      5       1.2236      1.00000
      6       2.8824     -0.03225
      7       4.1171     -0.00000
      8       5.2114     -0.00000
      9       6.0621     -0.00000
     10       7.2259     -0.00000
     11       7.8515     -0.00000
     12       8.4660      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1157      1.00000
      2      -6.8203      1.00000
      3      -4.7226      1.00000
      4      -1.9378      1.00000
      5       1.2236      1.00000
      6       2.8824     -0.03225
      7       4.1171     -0.00000
      8       5.2114     -0.00000
      9       6.0621     -0.00000
     10       7.2259     -0.00000
     11       7.8515     -0.00000
     12       8.4660      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1157      1.00000
      2      -6.8203      1.00000
      3      -4.7226      1.00000
      4      -1.9378      1.00000
      5       1.2236      1.00000
      6       2.8824     -0.03225
      7       4.1171     -0.00000
      8       5.2114     -0.00000
      9       6.0621     -0.00000
     10       7.2259     -0.00000
     11       7.8515     -0.00000
     12       8.4660      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1170      1.00000
      2      -4.8235      1.00000
      3      -2.7322      1.00000
      4      -0.7336      1.00000
      5      -0.0496      1.00000
      6       0.9942      1.00000
      7       2.8406     -0.00915
      8       3.4061     -0.00000
      9       5.4036     -0.00000
     10       6.6715     -0.00000
     11       7.3432     -0.00000
     12       8.2915      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1170      1.00000
      2      -4.8235      1.00000
      3      -2.7322      1.00000
      4      -0.7336      1.00000
      5      -0.0496      1.00000
      6       0.9942      1.00000
      7       2.8406     -0.00916
      8       3.4061     -0.00000
      9       5.4036     -0.00000
     10       6.6715     -0.00000
     11       7.3432     -0.00000
     12       8.2915      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1170      1.00000
      2      -4.8235      1.00000
      3      -2.7322      1.00000
      4      -0.7336      1.00000
      5      -0.0496      1.00000
      6       0.9942      1.00000
      7       2.8406     -0.00915
      8       3.4061     -0.00000
      9       5.4036     -0.00000
     10       6.6715     -0.00000
     11       7.3432     -0.00000
     12       8.2915      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1170      1.00000
      2      -4.8235      1.00000
      3      -2.7322      1.00000
      4      -0.7336      1.00000
      5      -0.0496      1.00000
      6       0.9942      1.00000
      7       2.8406     -0.00916
      8       3.4061     -0.00000
      9       5.4036     -0.00000
     10       6.6715     -0.00000
     11       7.3432     -0.00000
     12       8.2915      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1170      1.00000
      2      -4.8235      1.00000
      3      -2.7322      1.00000
      4      -0.7336      1.00000
      5      -0.0496      1.00000
      6       0.9942      1.00000
      7       2.8406     -0.00915
      8       3.4061     -0.00000
      9       5.4036     -0.00000
     10       6.6715     -0.00000
     11       7.3432     -0.00000
     12       8.2915      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1170      1.00000
      2      -4.8235      1.00000
      3      -2.7322      1.00000
      4      -0.7336      1.00000
      5      -0.0496      1.00000
      6       0.9942      1.00000
      7       2.8406     -0.00915
      8       3.4061     -0.00000
      9       5.4036     -0.00000
     10       6.6715     -0.00000
     11       7.3432     -0.00000
     12       8.2915      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6468      1.00000
      2      -3.5771      1.00000
      3      -2.4046      1.00000
      4      -2.3126      1.00000
      5      -0.5624      1.00000
      6       0.2829      1.00000
      7       2.5095      0.98057
      8       2.8994     -0.03518
      9       5.3713     -0.00000
     10       5.8689     -0.00000
     11       6.9802     -0.00000
     12       8.0932     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6468      1.00000
      2      -3.5771      1.00000
      3      -2.4046      1.00000
      4      -2.3126      1.00000
      5      -0.5624      1.00000
      6       0.2829      1.00000
      7       2.5095      0.98057
      8       2.8994     -0.03518
      9       5.3713     -0.00000
     10       5.8689     -0.00000
     11       6.9802     -0.00000
     12       8.0932     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6468      1.00000
      2      -3.5771      1.00000
      3      -2.4046      1.00000
      4      -2.3126      1.00000
      5      -0.5624      1.00000
      6       0.2829      1.00000
      7       2.5095      0.98058
      8       2.8994     -0.03518
      9       5.3713     -0.00000
     10       5.8689     -0.00000
     11       6.9802     -0.00000
     12       8.0932     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3653      1.00000
      2      -7.0702      1.00000
      3      -4.9742      1.00000
      4      -2.1836      1.00000
      5       1.0379      1.00000
      6       4.4025     -0.00000
      7       5.0956     -0.00000
      8       5.6408     -0.00000
      9       6.3587     -0.00000
     10       6.5366     -0.00000
     11       7.1377     -0.00000
     12       8.0153     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3653      1.00000
      2      -7.0702      1.00000
      3      -4.9742      1.00000
      4      -2.1836      1.00000
      5       1.0379      1.00000
      6       4.4025     -0.00000
      7       5.0956     -0.00000
      8       5.6408     -0.00000
      9       6.3587     -0.00000
     10       6.5366     -0.00000
     11       7.1377     -0.00000
     12       8.0153     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3653      1.00000
      2      -7.0702      1.00000
      3      -4.9742      1.00000
      4      -2.1836      1.00000
      5       1.0379      1.00000
      6       4.4025     -0.00000
      7       5.0956     -0.00000
      8       5.6408     -0.00000
      9       6.3587     -0.00000
     10       6.5366     -0.00000
     11       7.1377     -0.00000
     12       8.0153     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6193      1.00000
      2      -5.3246      1.00000
      3      -3.2261      1.00000
      4      -0.5027      1.00000
      5       1.4995      1.00000
      6       2.6296      0.64023
      7       3.1924     -0.00058
      8       4.2476     -0.00000
      9       4.8011     -0.00000
     10       5.5560     -0.00000
     11       6.6473     -0.00000
     12       7.3755     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6193      1.00000
      2      -5.3246      1.00000
      3      -3.2261      1.00000
      4      -0.5027      1.00000
      5       1.4995      1.00000
      6       2.6296      0.64022
      7       3.1924     -0.00058
      8       4.2476     -0.00000
      9       4.8011     -0.00000
     10       5.5560     -0.00000
     11       6.6473     -0.00000
     12       7.3755     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6193      1.00000
      2      -5.3246      1.00000
      3      -3.2261      1.00000
      4      -0.5027      1.00000
      5       1.4995      1.00000
      6       2.6296      0.64024
      7       3.1924     -0.00058
      8       4.2476     -0.00000
      9       4.8011     -0.00000
     10       5.5560     -0.00000
     11       6.6473     -0.00000
     12       7.3755     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6193      1.00000
      2      -5.3246      1.00000
      3      -3.2261      1.00000
      4      -0.5027      1.00000
      5       1.4995      1.00000
      6       2.6296      0.64024
      7       3.1924     -0.00058
      8       4.2476     -0.00000
      9       4.8011     -0.00000
     10       5.5560     -0.00000
     11       6.6473     -0.00000
     12       7.3755     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6193      1.00000
      2      -5.3246      1.00000
      3      -3.2261      1.00000
      4      -0.5027      1.00000
      5       1.4995      1.00000
      6       2.6296      0.64023
      7       3.1924     -0.00058
      8       4.2476     -0.00000
      9       4.8011     -0.00000
     10       5.5560     -0.00000
     11       6.6473     -0.00000
     12       7.3755     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6193      1.00000
      2      -5.3246      1.00000
      3      -3.2261      1.00000
      4      -0.5027      1.00000
      5       1.4995      1.00000
      6       2.6296      0.64023
      7       3.1924     -0.00058
      8       4.2476     -0.00000
      9       4.8011     -0.00000
     10       5.5560     -0.00000
     11       6.6473     -0.00000
     12       7.3755     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3668      1.00000
      2      -3.0862      1.00000
      3      -1.6312      1.00000
      4      -1.1117      1.00000
      5      -0.2910      1.00000
      6       1.6281      1.00000
      7       2.1442      1.00076
      8       3.5535     -0.00000
      9       4.4642     -0.00000
     10       5.0892     -0.00000
     11       5.4737     -0.00000
     12       7.1037     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3668      1.00000
      2      -3.0862      1.00000
      3      -1.6312      1.00000
      4      -1.1117      1.00000
      5      -0.2910      1.00000
      6       1.6281      1.00000
      7       2.1442      1.00076
      8       3.5535     -0.00000
      9       4.4642     -0.00000
     10       5.0892     -0.00000
     11       5.4737     -0.00000
     12       7.1037     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3668      1.00000
      2      -3.0862      1.00000
      3      -1.6312      1.00000
      4      -1.1117      1.00000
      5      -0.2910      1.00000
      6       1.6281      1.00000
      7       2.1442      1.00076
      8       3.5535     -0.00000
      9       4.4642     -0.00000
     10       5.0892     -0.00000
     11       5.4737     -0.00000
     12       7.1037     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3668      1.00000
      2      -3.0862      1.00000
      3      -1.6312      1.00000
      4      -1.1117      1.00000
      5      -0.2910      1.00000
      6       1.6281      1.00000
      7       2.1442      1.00076
      8       3.5535     -0.00000
      9       4.4642     -0.00000
     10       5.0892     -0.00000
     11       5.4737     -0.00000
     12       7.1037     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3668      1.00000
      2      -3.0862      1.00000
      3      -1.6312      1.00000
      4      -1.1117      1.00000
      5      -0.2910      1.00000
      6       1.6281      1.00000
      7       2.1442      1.00076
      8       3.5535     -0.00000
      9       4.4642     -0.00000
     10       5.0892     -0.00000
     11       5.4737     -0.00000
     12       7.1037     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3668      1.00000
      2      -3.0862      1.00000
      3      -1.6312      1.00000
      4      -1.1117      1.00000
      5      -0.2910      1.00000
      6       1.6281      1.00000
      7       2.1442      1.00076
      8       3.5535     -0.00000
      9       4.4642     -0.00000
     10       5.0892     -0.00000
     11       5.4737     -0.00000
     12       7.1037     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6188      1.00000
      2      -3.3342      1.00000
      3      -1.2722      1.00000
      4       0.6732      1.00000
      5       0.7487      1.00000
      6       1.3260      1.00000
      7       2.1241      1.00046
      8       2.5713      0.84598
      9       4.0116     -0.00000
     10       4.7307     -0.00000
     11       4.9370     -0.00000
     12       6.8618     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6188      1.00000
      2      -3.3342      1.00000
      3      -1.2722      1.00000
      4       0.6732      1.00000
      5       0.7487      1.00000
      6       1.3260      1.00000
      7       2.1241      1.00046
      8       2.5713      0.84599
      9       4.0116     -0.00000
     10       4.7307     -0.00000
     11       4.9370     -0.00000
     12       6.8629     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6188      1.00000
      2      -3.3342      1.00000
      3      -1.2722      1.00000
      4       0.6732      1.00000
      5       0.7487      1.00000
      6       1.3260      1.00000
      7       2.1241      1.00046
      8       2.5713      0.84598
      9       4.0116     -0.00000
     10       4.7307     -0.00000
     11       4.9370     -0.00000
     12       6.8646     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1650      1.00000
      2      -2.0821      1.00000
      3      -0.9246      1.00000
      4      -0.8771      1.00000
      5       0.5596      1.00000
      6       0.7531      1.00000
      7       1.6401      1.00000
      8       1.8314      1.00000
      9       3.9976     -0.00000
     10       4.3189     -0.00000
     11       4.7129     -0.00000
     12       6.7768     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1650      1.00000
      2      -2.0821      1.00000
      3      -0.9245      1.00000
      4      -0.8771      1.00000
      5       0.5596      1.00000
      6       0.7531      1.00000
      7       1.6401      1.00000
      8       1.8314      1.00000
      9       3.9976     -0.00000
     10       4.3189     -0.00000
     11       4.7129     -0.00000
     12       6.7768     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1650      1.00000
      2      -2.0821      1.00000
      3      -0.9245      1.00000
      4      -0.8771      1.00000
      5       0.5596      1.00000
      6       0.7531      1.00000
      7       1.6401      1.00000
      8       1.8314      1.00000
      9       3.9976     -0.00000
     10       4.3189     -0.00000
     11       4.7129     -0.00000
     12       6.7768     -0.00000
 Fermi energy:         2.6625173779

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3461      1.00000
      2     -10.0543      1.00000
      3      -7.9791      1.00000
      4      -5.2128      1.00000
      5      -1.8932      1.00000
      6       2.0742      1.00013
      7       4.5300     -0.00000
      8       6.5226     -0.00000
      9       6.7273     -0.00000
     10      10.8494      0.00000
     11      10.8593      0.00000
     12      15.5706      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0980      1.00000
      2      -9.8060      1.00000
      3      -7.7288      1.00000
      4      -4.9579      1.00000
      5      -1.6432      1.00000
      6       2.3196      1.01806
      7       4.7409     -0.00000
      8       6.7288     -0.00000
      9       6.9278     -0.00000
     10      10.9867      0.00000
     11      11.0326      0.00000
     12      12.3420      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0980      1.00000
      2      -9.8060      1.00000
      3      -7.7288      1.00000
      4      -4.9579      1.00000
      5      -1.6432      1.00000
      6       2.3196      1.01806
      7       4.7409     -0.00000
      8       6.7288     -0.00000
      9       6.9278     -0.00000
     10      10.9867      0.00000
     11      11.0326      0.00000
     12      12.3420      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0980      1.00000
      2      -9.8060      1.00000
      3      -7.7288      1.00000
      4      -4.9579      1.00000
      5      -1.6432      1.00000
      6       2.3196      1.01806
      7       4.7409     -0.00000
      8       6.7288     -0.00000
      9       6.9278     -0.00000
     10      10.9867      0.00000
     11      11.0326      0.00000
     12      12.3420      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3536      1.00000
      2      -9.0607      1.00000
      3      -6.9780      1.00000
      4      -4.1957      1.00000
      5      -0.8975      1.00000
      6       3.0207     -0.01468
      7       5.3545     -0.00000
      8       7.2805     -0.00000
      9       7.4634     -0.00000
     10       8.6071      0.00000
     11       9.4328      0.00000
     12      11.1770      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3536      1.00000
      2      -9.0607      1.00000
      3      -6.9780      1.00000
      4      -4.1957      1.00000
      5      -0.8975      1.00000
      6       3.0207     -0.01468
      7       5.3545     -0.00000
      8       7.2805     -0.00000
      9       7.4634     -0.00000
     10       8.6071      0.00000
     11       9.4328      0.00000
     12      11.1770      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3536      1.00000
      2      -9.0607      1.00000
      3      -6.9780      1.00000
      4      -4.1957      1.00000
      5      -0.8975      1.00000
      6       3.0207     -0.01468
      7       5.3545     -0.00000
      8       7.2805     -0.00000
      9       7.4634     -0.00000
     10       8.6071      0.00000
     11       9.4328      0.00000
     12      11.1770      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1113      1.00000
      2      -7.8168      1.00000
      3      -5.7249      1.00000
      4      -2.9334      1.00000
      5       0.3210      1.00000
      6       3.8677     -0.00000
      7       4.7940     -0.00000
      8       5.8199     -0.00000
      9       6.4756     -0.00000
     10       7.6473     -0.00000
     11       8.3887      0.00000
     12       8.6746      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1113      1.00000
      2      -7.8168      1.00000
      3      -5.7249      1.00000
      4      -2.9334      1.00000
      5       0.3210      1.00000
      6       3.8677     -0.00000
      7       4.7940     -0.00000
      8       5.8199     -0.00000
      9       6.4756     -0.00000
     10       7.6473     -0.00000
     11       8.3887      0.00000
     12       8.6746      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1113      1.00000
      2      -7.8168      1.00000
      3      -5.7249      1.00000
      4      -2.9334      1.00000
      5       0.3210      1.00000
      6       3.8677     -0.00000
      7       4.7940     -0.00000
      8       5.8199     -0.00000
      9       6.4756     -0.00000
     10       7.6473     -0.00000
     11       8.3887      0.00000
     12       8.6746      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3665      1.00000
      2      -6.0708      1.00000
      3      -3.9706      1.00000
      4      -1.2258      1.00000
      5       0.7911      1.00000
      6       1.9777      1.00001
      7       2.5279      0.95050
      8       4.2863     -0.00000
      9       5.7896     -0.00000
     10       6.8495     -0.00000
     11       7.9062     -0.00000
     12       9.8207      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3665      1.00000
      2      -6.0708      1.00000
      3      -3.9706      1.00000
      4      -1.2258      1.00000
      5       0.7911      1.00000
      6       1.9777      1.00001
      7       2.5279      0.95050
      8       4.2863     -0.00000
      9       5.7896     -0.00000
     10       6.8495     -0.00000
     11       7.9062     -0.00000
     12      10.0257      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3665      1.00000
      2      -6.0708      1.00000
      3      -3.9706      1.00000
      4      -1.2258      1.00000
      5       0.7911      1.00000
      6       1.9777      1.00001
      7       2.5279      0.95050
      8       4.2863     -0.00000
      9       5.7896     -0.00000
     10       6.8495     -0.00000
     11       7.9062     -0.00000
     12       9.8998      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1133      1.00000
      2      -3.8272      1.00000
      3      -2.3684      1.00000
      4      -1.8314      1.00000
      5      -1.0179      1.00000
      6       0.9342      1.00000
      7       1.5289      1.00000
      8       3.8924     -0.00000
      9       4.2896     -0.00000
     10       6.7670     -0.00000
     11       7.6928     -0.00000
     12       9.8138      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1133      1.00000
      2      -3.8272      1.00000
      3      -2.3684      1.00000
      4      -1.8314      1.00000
      5      -1.0179      1.00000
      6       0.9342      1.00000
      7       1.5289      1.00000
      8       3.8924     -0.00000
      9       4.2896     -0.00000
     10       6.7670     -0.00000
     11       7.6928     -0.00000
     12       9.8138      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1133      1.00000
      2      -3.8272      1.00000
      3      -2.3684      1.00000
      4      -1.8314      1.00000
      5      -1.0179      1.00000
      6       0.9342      1.00000
      7       1.5289      1.00000
      8       3.8924     -0.00000
      9       4.2896     -0.00000
     10       6.7670     -0.00000
     11       7.6928     -0.00000
     12       9.8138      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6019      1.00000
      2      -9.3092      1.00000
      3      -7.2284      1.00000
      4      -4.4494      1.00000
      5      -1.1452      1.00000
      6       2.7932      0.05624
      7       5.1554     -0.00000
      8       7.1303     -0.00000
      9       7.3095     -0.00000
     10      10.4419      0.00000
     11      10.4583      0.00000
     12      11.1688      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.6019      1.00000
      2      -9.3092      1.00000
      3      -7.2284      1.00000
      4      -4.4494      1.00000
      5      -1.1452      1.00000
      6       2.7932      0.05624
      7       5.1554     -0.00000
      8       7.1303     -0.00000
      9       7.3095     -0.00000
     10      10.4419      0.00000
     11      10.4583      0.00000
     12      11.1673      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6019      1.00000
      2      -9.3092      1.00000
      3      -7.2284      1.00000
      4      -4.4494      1.00000
      5      -1.1452      1.00000
      6       2.7932      0.05624
      7       5.1554     -0.00000
      8       7.1303     -0.00000
      9       7.3095     -0.00000
     10      10.4419      0.00000
     11      10.4583      0.00000
     12      11.1745      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6087      1.00000
      2      -8.3148      1.00000
      3      -6.2266      1.00000
      4      -3.4369      1.00000
      5      -0.1593      1.00000
      6       3.6668     -0.00000
      7       5.8597     -0.00000
      8       6.7000     -0.00000
      9       7.7036     -0.00000
     10       7.9449     -0.00000
     11       8.2675      0.00000
     12       9.1309      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6087      1.00000
      2      -8.3148      1.00000
      3      -6.2266      1.00000
      4      -3.4369      1.00000
      5      -0.1593      1.00000
      6       3.6668     -0.00000
      7       5.8597     -0.00000
      8       6.7000     -0.00000
      9       7.7036     -0.00000
     10       7.9449     -0.00000
     11       8.2675      0.00000
     12       9.1335      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6087      1.00000
      2      -8.3148      1.00000
      3      -6.2266      1.00000
      4      -3.4369      1.00000
      5      -0.1593      1.00000
      6       3.6668     -0.00000
      7       5.8597     -0.00000
      8       6.7000     -0.00000
      9       7.7036     -0.00000
     10       7.9449     -0.00000
     11       8.2675      0.00000
     12       9.1323      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6087      1.00000
      2      -8.3148      1.00000
      3      -6.2266      1.00000
      4      -3.4369      1.00000
      5      -0.1593      1.00000
      6       3.6668     -0.00000
      7       5.8597     -0.00000
      8       6.7000     -0.00000
      9       7.7036     -0.00000
     10       7.9449     -0.00000
     11       8.2675      0.00000
     12       9.1309      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6087      1.00000
      2      -8.3148      1.00000
      3      -6.2266      1.00000
      4      -3.4369      1.00000
      5      -0.1593      1.00000
      6       3.6668     -0.00000
      7       5.8597     -0.00000
      8       6.7000     -0.00000
      9       7.7036     -0.00000
     10       7.9449     -0.00000
     11       8.2675      0.00000
     12       9.1304      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6087      1.00000
      2      -8.3148      1.00000
      3      -6.2266      1.00000
      4      -3.4369      1.00000
      5      -0.1593      1.00000
      6       3.6668     -0.00000
      7       5.8597     -0.00000
      8       6.7000     -0.00000
      9       7.7036     -0.00000
     10       7.9449     -0.00000
     11       8.2675      0.00000
     12       9.1314      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1157      1.00000
      2      -6.8203      1.00000
      3      -4.7226      1.00000
      4      -1.9378      1.00000
      5       1.2236      1.00000
      6       2.8824     -0.03225
      7       4.1170     -0.00000
      8       5.2114     -0.00000
      9       6.0621     -0.00000
     10       7.2259     -0.00000
     11       7.8515     -0.00000
     12       8.4660      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1157      1.00000
      2      -6.8203      1.00000
      3      -4.7226      1.00000
      4      -1.9378      1.00000
      5       1.2236      1.00000
      6       2.8824     -0.03225
      7       4.1171     -0.00000
      8       5.2114     -0.00000
      9       6.0621     -0.00000
     10       7.2259     -0.00000
     11       7.8515     -0.00000
     12       8.4660      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1157      1.00000
      2      -6.8203      1.00000
      3      -4.7226      1.00000
      4      -1.9378      1.00000
      5       1.2236      1.00000
      6       2.8824     -0.03225
      7       4.1171     -0.00000
      8       5.2114     -0.00000
      9       6.0621     -0.00000
     10       7.2259     -0.00000
     11       7.8515     -0.00000
     12       8.4660      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1157      1.00000
      2      -6.8203      1.00000
      3      -4.7226      1.00000
      4      -1.9378      1.00000
      5       1.2236      1.00000
      6       2.8824     -0.03225
      7       4.1170     -0.00000
      8       5.2114     -0.00000
      9       6.0621     -0.00000
     10       7.2259     -0.00000
     11       7.8515     -0.00000
     12       8.4660      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1157      1.00000
      2      -6.8203      1.00000
      3      -4.7226      1.00000
      4      -1.9378      1.00000
      5       1.2236      1.00000
      6       2.8824     -0.03225
      7       4.1171     -0.00000
      8       5.2114     -0.00000
      9       6.0621     -0.00000
     10       7.2259     -0.00000
     11       7.8515     -0.00000
     12       8.4660      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1157      1.00000
      2      -6.8203      1.00000
      3      -4.7226      1.00000
      4      -1.9378      1.00000
      5       1.2236      1.00000
      6       2.8824     -0.03225
      7       4.1171     -0.00000
      8       5.2114     -0.00000
      9       6.0621     -0.00000
     10       7.2259     -0.00000
     11       7.8515     -0.00000
     12       8.4660      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1170      1.00000
      2      -4.8235      1.00000
      3      -2.7322      1.00000
      4      -0.7336      1.00000
      5      -0.0496      1.00000
      6       0.9942      1.00000
      7       2.8406     -0.00915
      8       3.4061     -0.00000
      9       5.4036     -0.00000
     10       6.6715     -0.00000
     11       7.3432     -0.00000
     12       8.2913      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1170      1.00000
      2      -4.8235      1.00000
      3      -2.7322      1.00000
      4      -0.7336      1.00000
      5      -0.0496      1.00000
      6       0.9942      1.00000
      7       2.8406     -0.00915
      8       3.4061     -0.00000
      9       5.4036     -0.00000
     10       6.6715     -0.00000
     11       7.3432     -0.00000
     12       8.2913      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1170      1.00000
      2      -4.8235      1.00000
      3      -2.7322      1.00000
      4      -0.7336      1.00000
      5      -0.0496      1.00000
      6       0.9942      1.00000
      7       2.8406     -0.00916
      8       3.4061     -0.00000
      9       5.4036     -0.00000
     10       6.6715     -0.00000
     11       7.3432     -0.00000
     12       8.2913      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1170      1.00000
      2      -4.8235      1.00000
      3      -2.7322      1.00000
      4      -0.7336      1.00000
      5      -0.0496      1.00000
      6       0.9942      1.00000
      7       2.8406     -0.00915
      8       3.4061     -0.00000
      9       5.4036     -0.00000
     10       6.6715     -0.00000
     11       7.3432     -0.00000
     12       8.2913      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1170      1.00000
      2      -4.8235      1.00000
      3      -2.7322      1.00000
      4      -0.7336      1.00000
      5      -0.0496      1.00000
      6       0.9942      1.00000
      7       2.8406     -0.00915
      8       3.4061     -0.00000
      9       5.4036     -0.00000
     10       6.6715     -0.00000
     11       7.3432     -0.00000
     12       8.2913      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1170      1.00000
      2      -4.8235      1.00000
      3      -2.7322      1.00000
      4      -0.7336      1.00000
      5      -0.0496      1.00000
      6       0.9942      1.00000
      7       2.8406     -0.00915
      8       3.4061     -0.00000
      9       5.4036     -0.00000
     10       6.6715     -0.00000
     11       7.3432     -0.00000
     12       8.2913      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6468      1.00000
      2      -3.5771      1.00000
      3      -2.4046      1.00000
      4      -2.3126      1.00000
      5      -0.5624      1.00000
      6       0.2829      1.00000
      7       2.5095      0.98058
      8       2.8994     -0.03518
      9       5.3713     -0.00000
     10       5.8689     -0.00000
     11       6.9802     -0.00000
     12       8.0932     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6468      1.00000
      2      -3.5771      1.00000
      3      -2.4046      1.00000
      4      -2.3126      1.00000
      5      -0.5624      1.00000
      6       0.2829      1.00000
      7       2.5095      0.98058
      8       2.8994     -0.03518
      9       5.3713     -0.00000
     10       5.8689     -0.00000
     11       6.9802     -0.00000
     12       8.0932     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6468      1.00000
      2      -3.5771      1.00000
      3      -2.4046      1.00000
      4      -2.3126      1.00000
      5      -0.5624      1.00000
      6       0.2829      1.00000
      7       2.5095      0.98058
      8       2.8994     -0.03518
      9       5.3713     -0.00000
     10       5.8689     -0.00000
     11       6.9802     -0.00000
     12       8.0932     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3653      1.00000
      2      -7.0702      1.00000
      3      -4.9742      1.00000
      4      -2.1836      1.00000
      5       1.0379      1.00000
      6       4.4025     -0.00000
      7       5.0956     -0.00000
      8       5.6408     -0.00000
      9       6.3587     -0.00000
     10       6.5366     -0.00000
     11       7.1377     -0.00000
     12       8.0153     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3653      1.00000
      2      -7.0702      1.00000
      3      -4.9742      1.00000
      4      -2.1836      1.00000
      5       1.0379      1.00000
      6       4.4025     -0.00000
      7       5.0956     -0.00000
      8       5.6408     -0.00000
      9       6.3587     -0.00000
     10       6.5366     -0.00000
     11       7.1377     -0.00000
     12       8.0153     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3653      1.00000
      2      -7.0702      1.00000
      3      -4.9742      1.00000
      4      -2.1836      1.00000
      5       1.0379      1.00000
      6       4.4025     -0.00000
      7       5.0956     -0.00000
      8       5.6408     -0.00000
      9       6.3587     -0.00000
     10       6.5366     -0.00000
     11       7.1377     -0.00000
     12       8.0153     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6193      1.00000
      2      -5.3246      1.00000
      3      -3.2261      1.00000
      4      -0.5027      1.00000
      5       1.4995      1.00000
      6       2.6296      0.64024
      7       3.1924     -0.00058
      8       4.2476     -0.00000
      9       4.8011     -0.00000
     10       5.5560     -0.00000
     11       6.6473     -0.00000
     12       7.3755     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6193      1.00000
      2      -5.3246      1.00000
      3      -3.2261      1.00000
      4      -0.5027      1.00000
      5       1.4995      1.00000
      6       2.6296      0.64024
      7       3.1924     -0.00058
      8       4.2476     -0.00000
      9       4.8011     -0.00000
     10       5.5560     -0.00000
     11       6.6473     -0.00000
     12       7.3755     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6193      1.00000
      2      -5.3246      1.00000
      3      -3.2261      1.00000
      4      -0.5027      1.00000
      5       1.4995      1.00000
      6       2.6296      0.64023
      7       3.1924     -0.00058
      8       4.2476     -0.00000
      9       4.8011     -0.00000
     10       5.5560     -0.00000
     11       6.6473     -0.00000
     12       7.3755     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6193      1.00000
      2      -5.3246      1.00000
      3      -3.2261      1.00000
      4      -0.5027      1.00000
      5       1.4995      1.00000
      6       2.6296      0.64024
      7       3.1924     -0.00058
      8       4.2476     -0.00000
      9       4.8011     -0.00000
     10       5.5560     -0.00000
     11       6.6473     -0.00000
     12       7.3755     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6193      1.00000
      2      -5.3246      1.00000
      3      -3.2261      1.00000
      4      -0.5027      1.00000
      5       1.4995      1.00000
      6       2.6296      0.64024
      7       3.1924     -0.00058
      8       4.2476     -0.00000
      9       4.8011     -0.00000
     10       5.5560     -0.00000
     11       6.6473     -0.00000
     12       7.3755     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6193      1.00000
      2      -5.3246      1.00000
      3      -3.2261      1.00000
      4      -0.5027      1.00000
      5       1.4995      1.00000
      6       2.6296      0.64024
      7       3.1924     -0.00058
      8       4.2476     -0.00000
      9       4.8011     -0.00000
     10       5.5560     -0.00000
     11       6.6473     -0.00000
     12       7.3755     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3668      1.00000
      2      -3.0862      1.00000
      3      -1.6312      1.00000
      4      -1.1117      1.00000
      5      -0.2910      1.00000
      6       1.6281      1.00000
      7       2.1442      1.00076
      8       3.5535     -0.00000
      9       4.4642     -0.00000
     10       5.0892     -0.00000
     11       5.4737     -0.00000
     12       7.1037     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3668      1.00000
      2      -3.0862      1.00000
      3      -1.6312      1.00000
      4      -1.1117      1.00000
      5      -0.2910      1.00000
      6       1.6281      1.00000
      7       2.1442      1.00076
      8       3.5535     -0.00000
      9       4.4642     -0.00000
     10       5.0892     -0.00000
     11       5.4737     -0.00000
     12       7.1037     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3668      1.00000
      2      -3.0862      1.00000
      3      -1.6312      1.00000
      4      -1.1117      1.00000
      5      -0.2910      1.00000
      6       1.6281      1.00000
      7       2.1442      1.00076
      8       3.5535     -0.00000
      9       4.4642     -0.00000
     10       5.0892     -0.00000
     11       5.4737     -0.00000
     12       7.1037     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3668      1.00000
      2      -3.0862      1.00000
      3      -1.6312      1.00000
      4      -1.1117      1.00000
      5      -0.2910      1.00000
      6       1.6281      1.00000
      7       2.1442      1.00076
      8       3.5535     -0.00000
      9       4.4642     -0.00000
     10       5.0892     -0.00000
     11       5.4737     -0.00000
     12       7.1037     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3668      1.00000
      2      -3.0862      1.00000
      3      -1.6312      1.00000
      4      -1.1117      1.00000
      5      -0.2910      1.00000
      6       1.6281      1.00000
      7       2.1442      1.00076
      8       3.5535     -0.00000
      9       4.4642     -0.00000
     10       5.0892     -0.00000
     11       5.4737     -0.00000
     12       7.1037     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3668      1.00000
      2      -3.0862      1.00000
      3      -1.6312      1.00000
      4      -1.1117      1.00000
      5      -0.2910      1.00000
      6       1.6281      1.00000
      7       2.1442      1.00076
      8       3.5535     -0.00000
      9       4.4642     -0.00000
     10       5.0892     -0.00000
     11       5.4737     -0.00000
     12       7.1037     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6188      1.00000
      2      -3.3342      1.00000
      3      -1.2722      1.00000
      4       0.6732      1.00000
      5       0.7487      1.00000
      6       1.3260      1.00000
      7       2.1241      1.00046
      8       2.5713      0.84599
      9       4.0116     -0.00000
     10       4.7307     -0.00000
     11       4.9370     -0.00000
     12       6.8624     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6188      1.00000
      2      -3.3342      1.00000
      3      -1.2722      1.00000
      4       0.6732      1.00000
      5       0.7487      1.00000
      6       1.3260      1.00000
      7       2.1241      1.00046
      8       2.5713      0.84599
      9       4.0116     -0.00000
     10       4.7307     -0.00000
     11       4.9370     -0.00000
     12       6.8616     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6188      1.00000
      2      -3.3342      1.00000
      3      -1.2722      1.00000
      4       0.6732      1.00000
      5       0.7487      1.00000
      6       1.3260      1.00000
      7       2.1241      1.00046
      8       2.5713      0.84599
      9       4.0116     -0.00000
     10       4.7307     -0.00000
     11       4.9370     -0.00000
     12       6.8615     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1650      1.00000
      2      -2.0821      1.00000
      3      -0.9246      1.00000
      4      -0.8771      1.00000
      5       0.5596      1.00000
      6       0.7531      1.00000
      7       1.6401      1.00000
      8       1.8314      1.00000
      9       3.9976     -0.00000
     10       4.3189     -0.00000
     11       4.7129     -0.00000
     12       6.7768     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1650      1.00000
      2      -2.0821      1.00000
      3      -0.9246      1.00000
      4      -0.8771      1.00000
      5       0.5596      1.00000
      6       0.7531      1.00000
      7       1.6401      1.00000
      8       1.8314      1.00000
      9       3.9976     -0.00000
     10       4.3189     -0.00000
     11       4.7129     -0.00000
     12       6.7768     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1650      1.00000
      2      -2.0821      1.00000
      3      -0.9246      1.00000
      4      -0.8771      1.00000
      5       0.5596      1.00000
      6       0.7531      1.00000
      7       1.6401      1.00000
      8       1.8314      1.00000
      9       3.9976     -0.00000
     10       4.3189     -0.00000
     11       4.7129     -0.00000
     12       6.7768     -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
  8.084  13.800  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.800  23.552  -0.000  -0.003   0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.472  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
 -0.000  -0.000   5.469  -0.000   0.000  15.776  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.784  -0.000
  0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.776
 pseudopotential strength for first ion, spin component:           2
  8.084  13.800   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.800  23.552   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
  0.000   0.000   5.469  -0.000   0.000  15.776  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.784  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.776
 total augmentation occupancy for first ion, spin component:           1
117.871 -62.944   0.000  -0.297  -0.000  -0.000   0.010   0.000
-62.944  33.613  -0.000   0.149   0.000   0.000  -0.004  -0.000
  0.000  -0.000   2.093   0.000  -0.000  -0.325  -0.000   0.000
 -0.297   0.149   0.000   1.657  -0.000  -0.000  -0.255   0.000
 -0.000   0.000  -0.000  -0.000   2.093   0.000   0.000  -0.325
 -0.000   0.000  -0.325  -0.000   0.000   0.050   0.000  -0.000
  0.010  -0.004  -0.000  -0.255   0.000   0.000   0.039  -0.000
  0.000  -0.000   0.000   0.000  -0.325  -0.000  -0.000   0.050
 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      0.0008: real time      0.0008
    FORHF :  cpu time    101.0466: real time    101.4254
    FORNL :  cpu time      0.0458: real time      0.0460
    FORCOR:  cpu time      1.1430: real time      1.1456
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.233E-05 -.330E-05 0.156E+03   0.484E-13 0.279E-13 -.155E+03   -.185E-05 0.406E-05 -.996E+00
   -.356E-05 -.527E-05 0.508E+02   -.132E-12 -.799E-13 -.513E+02   0.409E-05 0.548E-05 0.586E+00
   -.842E-06 0.225E-05 -.511E+02   0.137E-12 0.796E-13 0.516E+02   0.928E-06 -.223E-05 -.522E+00
   0.735E-06 0.275E-05 -.155E+03   -.490E-13 -.283E-13 0.154E+03   -.178E-05 -.342E-05 0.927E+00
 -----------------------------------------------------------------------------------------------
   -.102E-05 -.357E-05 0.470E-02   0.416E-14 -.674E-15 0.000E+00   0.139E-05 0.390E-05 -.598E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000     -0.057929
      1.42873      0.82488      2.32332         0.000000     -0.000000      0.064799
      2.85746      1.64976      4.67595         0.000000      0.000000     -0.024749
      0.00000      0.00000      7.01196        -0.000000     -0.000000      0.017879
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.001575


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92878921 eV

  energy  without entropy=      -10.92876555  energy(sigma->0) =      -10.92878133
 
 d Force =-0.7814818E-04[-0.375E-03, 0.219E-03]  d Energy =-0.3149429E-04-0.467E-04
 d Force = 0.1712556E+01[ 0.171E+01, 0.172E+01]  d Ewald  = 0.1712556E+01-0.564E-06


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


    POTLOK:  cpu time      1.1453: real time      1.1477


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




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


    WAVPRE:  cpu time      0.0032: real time      0.1085
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0307: real time      0.0308
    POTLOK:  cpu time      1.1452: real time      1.1477
    EDDIAG:  cpu time    138.1540: real time    138.6866
    CHARGE:  cpu time      0.0778: real time      0.0781
 writing wavefunctions
     LOOP+:  cpu time   1914.6198: real time   1922.2497


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


    POTLOK:  cpu time      0.3771: real time      0.3782
    SETDIJ:  cpu time      0.7683: real time      0.7696
    TRIAL :  cpu time    138.0417: real time    138.5686
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0777: real time      0.0779
    --------------------------------------------
      LOOP:  cpu time    139.2683: real time    139.8395

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.9366036E-03  (-0.7186001E-03)
 number of electron      12.0000000 magnetization      -0.0000017
 augmentation part       -0.0023176 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.71814388
  -Hartree energ DENC   =      -506.75433568
  -exchange      EXHF   =        26.48968321
  -V(xc)+E(xc)   XCENC  =       -66.89369967
  PAW double counting   =     82770.40572879   -82689.64539563
  entropy T*S    EENTRO =        -0.00036223
  eigenvalues    EBANDS =       -35.15708477
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92784654 eV

  energy without entropy =      -10.92748430  energy(sigma->0) =      -10.92772579
  exchange ACFDT corr.  =        -0.00244827  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3892: real time      0.3906
    SETDIJ:  cpu time      0.7668: real time      0.7682
    TRIAL :  cpu time    137.5025: real time    138.0261
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0776: real time      0.0779
    --------------------------------------------
      LOOP:  cpu time    138.7384: real time    139.2650

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5099902E-03  (-0.3362193E-03)
 number of electron      12.0000000 magnetization      -0.0000016
 augmentation part       -0.0023160 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.71814388
  -Hartree energ DENC   =      -507.10816356
  -exchange      EXHF   =        26.49140570
  -V(xc)+E(xc)   XCENC  =       -66.89311929
  PAW double counting   =     82771.84744639   -82691.08718024
  entropy T*S    EENTRO =        -0.00039817
  eigenvalues    EBANDS =       -34.80596033
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92835653 eV

  energy without entropy =      -10.92795836  energy(sigma->0) =      -10.92822380
  exchange ACFDT corr.  =        -0.00248527  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3789: real time      0.3800
    SETDIJ:  cpu time      0.7672: real time      0.7685
    TRIAL :  cpu time    137.8873: real time    138.4114
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0776: real time      0.0778
    --------------------------------------------
      LOOP:  cpu time    139.1131: real time    139.6401

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2052038E-03  (-0.1721092E-03)
 number of electron      12.0000000 magnetization      -0.0000015
 augmentation part       -0.0023115 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.71814388
  -Hartree energ DENC   =      -507.34210602
  -exchange      EXHF   =        26.49276090
  -V(xc)+E(xc)   XCENC  =       -66.89267048
  PAW double counting   =     82774.60926944   -82693.84910205
  entropy T*S    EENTRO =        -0.00040429
  eigenvalues    EBANDS =       -34.57389237
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92856173 eV

  energy without entropy =      -10.92815744  energy(sigma->0) =      -10.92842697
  exchange ACFDT corr.  =        -0.00251447  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3797: real time      0.3809
    SETDIJ:  cpu time      0.7671: real time      0.7684
    TRIAL :  cpu time    137.7879: real time    138.3093
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0781: real time      0.0784
    --------------------------------------------
      LOOP:  cpu time    139.0151: real time    139.5393

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1329208E-03  (-0.1306432E-03)
 number of electron      12.0000000 magnetization      -0.0000014
 augmentation part       -0.0023056 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.71814388
  -Hartree energ DENC   =      -507.31829929
  -exchange      EXHF   =        26.49303779
  -V(xc)+E(xc)   XCENC  =       -66.89260357
  PAW double counting   =     82777.20795206   -82696.44779854
  entropy T*S    EENTRO =        -0.00039232
  eigenvalues    EBANDS =       -34.59815584
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92869465 eV

  energy without entropy =      -10.92830233  energy(sigma->0) =      -10.92856388
  exchange ACFDT corr.  =        -0.00251637  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3792: real time      0.3803
    SETDIJ:  cpu time      0.7684: real time      0.7698
    TRIAL :  cpu time    138.0062: real time    138.5331
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0779: real time      0.0782
    --------------------------------------------
      LOOP:  cpu time    139.2338: real time    139.7635

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8955806E-04  (-0.4751745E-04)
 number of electron      12.0000000 magnetization      -0.0000013
 augmentation part       -0.0023005 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.71814388
  -Hartree energ DENC   =      -507.18138709
  -exchange      EXHF   =        26.49274368
  -V(xc)+E(xc)   XCENC  =       -66.89273184
  PAW double counting   =     82779.42753638   -82698.66728971
  entropy T*S    EENTRO =        -0.00037944
  eigenvalues    EBANDS =       -34.73484035
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92878421 eV

  energy without entropy =      -10.92840477  energy(sigma->0) =      -10.92865773
  exchange ACFDT corr.  =        -0.00250395  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3793: real time      0.3804
    SETDIJ:  cpu time      0.7701: real time      0.7714
    TRIAL :  cpu time    137.7920: real time    138.3237
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0778: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    139.0215: real time    139.5559

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3056119E-04  (-0.2909178E-04)
 number of electron      12.0000000 magnetization      -0.0000013
 augmentation part       -0.0022967 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.71814388
  -Hartree energ DENC   =      -507.10661753
  -exchange      EXHF   =        26.49261651
  -V(xc)+E(xc)   XCENC  =       -66.89279229
  PAW double counting   =     82781.80936951   -82701.04912432
  entropy T*S    EENTRO =        -0.00037166
  eigenvalues    EBANDS =       -34.80946426
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92881477 eV

  energy without entropy =      -10.92844311  energy(sigma->0) =      -10.92869088
  exchange ACFDT corr.  =        -0.00249404  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3786: real time      0.3798
    SETDIJ:  cpu time      0.7679: real time      0.7692
    TRIAL :  cpu time    138.1361: real time    138.6624
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0778: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    139.3626: real time    139.8916

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2325179E-04  (-0.2138663E-04)
 number of electron      12.0000000 magnetization      -0.0000014
 augmentation part       -0.0022938 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.71814388
  -Hartree energ DENC   =      -507.12766709
  -exchange      EXHF   =        26.49280599
  -V(xc)+E(xc)   XCENC  =       -66.89273136
  PAW double counting   =     82784.13834704   -82703.37808753
  entropy T*S    EENTRO =        -0.00036719
  eigenvalues    EBANDS =       -34.78871045
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92883802 eV

  energy without entropy =      -10.92847083  energy(sigma->0) =      -10.92871562
  exchange ACFDT corr.  =        -0.00249110  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3794: real time      0.3806
    SETDIJ:  cpu time      0.7678: real time      0.7691
    TRIAL :  cpu time    137.7708: real time    138.2934
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0778: real time      0.0780
    --------------------------------------------
      LOOP:  cpu time    138.9979: real time    139.5234

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1522396E-04  (-0.9032665E-05)
 number of electron      12.0000000 magnetization      -0.0000013
 augmentation part       -0.0022916 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.71814388
  -Hartree energ DENC   =      -507.18166225
  -exchange      EXHF   =        26.49306456
  -V(xc)+E(xc)   XCENC  =       -66.89264321
  PAW double counting   =     82786.36292351   -82705.60268411
  entropy T*S    EENTRO =        -0.00036287
  eigenvalues    EBANDS =       -34.73506158
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92885325 eV

  energy without entropy =      -10.92849038  energy(sigma->0) =      -10.92873229
  exchange ACFDT corr.  =        -0.00249148  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3795: real time      0.3806
    SETDIJ:  cpu time      0.7687: real time      0.7701
    TRIAL :  cpu time    137.7846: real time    138.3133
    CORREC:  cpu time      0.0020: real time      0.0020
    EDDIAG:  cpu time    138.1342: real time    138.6626
    CHARGE:  cpu time      0.0775: real time      0.0778
    --------------------------------------------
      LOOP:  cpu time    277.1469: real time    278.2068

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6624551E-05  (-0.6347568E-05)
 number of electron      12.0000000 magnetization      -0.0000013
 augmentation part       -0.0022898 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.71814388
  -Hartree energ DENC   =      -507.20971680
  -exchange      EXHF   =        26.49314875
  -V(xc)+E(xc)   XCENC  =       -66.89260435
  PAW double counting   =     82787.93981662   -82707.17956885
  entropy T*S    EENTRO =        -0.00035796
  eigenvalues    EBANDS =       -34.70718499
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92885987 eV

  energy without entropy =      -10.92850191  energy(sigma->0) =      -10.92874055
  exchange ACFDT corr.  =        -0.00249089  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9042


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3758       2 -70.4105       3 -70.4108       4 -70.3762
 
 
 
 E-fermi :   2.6619     XC(G=0):  -4.7756     alpha+bet : -8.1680

 Fermi energy:         2.6619361458

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3539      1.00000
      2     -10.0490      1.00000
      3      -7.9852      1.00000
      4      -5.2080      1.00000
      5      -1.8924      1.00000
      6       2.0836      1.00016
      7       4.5320     -0.00000
      8       6.5245     -0.00000
      9       6.7313     -0.00000
     10      10.8509      0.00000
     11      10.8635      0.00000
     12      15.5628      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1059      1.00000
      2      -9.8006      1.00000
      3      -7.7350      1.00000
      4      -4.9532      1.00000
      5      -1.6425      1.00000
      6       2.3289      1.01962
      7       4.7429     -0.00000
      8       6.7306     -0.00000
      9       6.9318     -0.00000
     10      10.9893      0.00000
     11      11.0349      0.00000
     12      12.3361      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1059      1.00000
      2      -9.8006      1.00000
      3      -7.7350      1.00000
      4      -4.9532      1.00000
      5      -1.6425      1.00000
      6       2.3289      1.01962
      7       4.7429     -0.00000
      8       6.7306     -0.00000
      9       6.9318     -0.00000
     10      10.9893      0.00000
     11      11.0349      0.00000
     12      12.3361      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1059      1.00000
      2      -9.8006      1.00000
      3      -7.7350      1.00000
      4      -4.9532      1.00000
      5      -1.6425      1.00000
      6       2.3289      1.01962
      7       4.7429     -0.00000
      8       6.7306     -0.00000
      9       6.9318     -0.00000
     10      10.9893      0.00000
     11      11.0349      0.00000
     12      12.3361      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3616      1.00000
      2      -9.0553      1.00000
      3      -6.9842      1.00000
      4      -4.1910      1.00000
      5      -0.8969      1.00000
      6       3.0294     -0.01340
      7       5.3565     -0.00000
      8       7.2812     -0.00000
      9       7.4669     -0.00000
     10       8.6010      0.00000
     11       9.4382      0.00000
     12      11.1724      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3616      1.00000
      2      -9.0553      1.00000
      3      -6.9842      1.00000
      4      -4.1910      1.00000
      5      -0.8969      1.00000
      6       3.0294     -0.01340
      7       5.3565     -0.00000
      8       7.2812     -0.00000
      9       7.4669     -0.00000
     10       8.6010      0.00000
     11       9.4382      0.00000
     12      11.1724      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3616      1.00000
      2      -9.0553      1.00000
      3      -6.9842      1.00000
      4      -4.1910      1.00000
      5      -0.8969      1.00000
      6       3.0294     -0.01340
      7       5.3565     -0.00000
      8       7.2812     -0.00000
      9       7.4669     -0.00000
     10       8.6010      0.00000
     11       9.4382      0.00000
     12      11.1724      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1193      1.00000
      2      -7.8113      1.00000
      3      -5.7312      1.00000
      4      -2.9288      1.00000
      5       0.3214      1.00000
      6       3.8694     -0.00000
      7       4.7932     -0.00000
      8       5.8260     -0.00000
      9       6.4766     -0.00000
     10       7.6415     -0.00000
     11       8.3909      0.00000
     12       8.6785      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1193      1.00000
      2      -7.8113      1.00000
      3      -5.7312      1.00000
      4      -2.9288      1.00000
      5       0.3214      1.00000
      6       3.8694     -0.00000
      7       4.7932     -0.00000
      8       5.8260     -0.00000
      9       6.4766     -0.00000
     10       7.6415     -0.00000
     11       8.3909      0.00000
     12       8.6787      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1193      1.00000
      2      -7.8113      1.00000
      3      -5.7312      1.00000
      4      -2.9288      1.00000
      5       0.3214      1.00000
      6       3.8694     -0.00000
      7       4.7932     -0.00000
      8       5.8260     -0.00000
      9       6.4766     -0.00000
     10       7.6415     -0.00000
     11       8.3909      0.00000
     12       8.6787      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3746      1.00000
      2      -6.0652      1.00000
      3      -3.9772      1.00000
      4      -1.2216      1.00000
      5       0.7840      1.00000
      6       1.9786      1.00001
      7       2.5323      0.94565
      8       4.2795     -0.00000
      9       5.7978     -0.00000
     10       6.8544     -0.00000
     11       7.9079     -0.00000
     12       9.9778      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3746      1.00000
      2      -6.0652      1.00000
      3      -3.9772      1.00000
      4      -1.2216      1.00000
      5       0.7840      1.00000
      6       1.9786      1.00001
      7       2.5323      0.94565
      8       4.2795     -0.00000
      9       5.7978     -0.00000
     10       6.8544     -0.00000
     11       7.9079     -0.00000
     12      10.0194      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3746      1.00000
      2      -6.0652      1.00000
      3      -3.9772      1.00000
      4      -1.2216      1.00000
      5       0.7840      1.00000
      6       1.9786      1.00001
      7       2.5323      0.94565
      8       4.2795     -0.00000
      9       5.7978     -0.00000
     10       6.8544     -0.00000
     11       7.9079     -0.00000
     12      10.1028      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1216      1.00000
      2      -3.8215      1.00000
      3      -2.3769      1.00000
      4      -1.8369      1.00000
      5      -1.0135      1.00000
      6       0.9313      1.00000
      7       1.5299      1.00000
      8       3.8966     -0.00000
      9       4.2904     -0.00000
     10       6.7684     -0.00000
     11       7.6995     -0.00000
     12       9.8061      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1216      1.00000
      2      -3.8215      1.00000
      3      -2.3769      1.00000
      4      -1.8369      1.00000
      5      -1.0135      1.00000
      6       0.9313      1.00000
      7       1.5299      1.00000
      8       3.8966     -0.00000
      9       4.2904     -0.00000
     10       6.7684     -0.00000
     11       7.6995     -0.00000
     12       9.8061      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1216      1.00000
      2      -3.8215      1.00000
      3      -2.3769      1.00000
      4      -1.8369      1.00000
      5      -1.0135      1.00000
      6       0.9313      1.00000
      7       1.5299      1.00000
      8       3.8966     -0.00000
      9       4.2904     -0.00000
     10       6.7684     -0.00000
     11       7.6995     -0.00000
     12       9.8061      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6098      1.00000
      2      -9.3039      1.00000
      3      -7.2345      1.00000
      4      -4.4447      1.00000
      5      -1.1446      1.00000
      6       2.8022      0.04325
      7       5.1575     -0.00000
      8       7.1319     -0.00000
      9       7.3134     -0.00000
     10      10.4340      0.00000
     11      10.4508      0.00000
     12      11.1736      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.6098      1.00000
      2      -9.3039      1.00000
      3      -7.2345      1.00000
      4      -4.4447      1.00000
      5      -1.1446      1.00000
      6       2.8022      0.04325
      7       5.1575     -0.00000
      8       7.1319     -0.00000
      9       7.3134     -0.00000
     10      10.4341      0.00000
     11      10.4507      0.00000
     12      11.2515      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6098      1.00000
      2      -9.3039      1.00000
      3      -7.2345      1.00000
      4      -4.4447      1.00000
      5      -1.1446      1.00000
      6       2.8022      0.04325
      7       5.1575     -0.00000
      8       7.1319     -0.00000
      9       7.3134     -0.00000
     10      10.4340      0.00000
     11      10.4508      0.00000
     12      11.1803      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6166      1.00000
      2      -8.3094      1.00000
      3      -6.2329      1.00000
      4      -3.4322      1.00000
      5      -0.1588      1.00000
      6       3.6745     -0.00000
      7       5.8608     -0.00000
      8       6.6942     -0.00000
      9       7.7089     -0.00000
     10       7.9468     -0.00000
     11       8.2696      0.00000
     12       9.1393      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6166      1.00000
      2      -8.3094      1.00000
      3      -6.2329      1.00000
      4      -3.4322      1.00000
      5      -0.1588      1.00000
      6       3.6745     -0.00000
      7       5.8608     -0.00000
      8       6.6942     -0.00000
      9       7.7089     -0.00000
     10       7.9468     -0.00000
     11       8.2696      0.00000
     12       9.1393      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6166      1.00000
      2      -8.3094      1.00000
      3      -6.2329      1.00000
      4      -3.4322      1.00000
      5      -0.1588      1.00000
      6       3.6745     -0.00000
      7       5.8608     -0.00000
      8       6.6942     -0.00000
      9       7.7089     -0.00000
     10       7.9468     -0.00000
     11       8.2696      0.00000
     12       9.1393      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6166      1.00000
      2      -8.3094      1.00000
      3      -6.2329      1.00000
      4      -3.4322      1.00000
      5      -0.1588      1.00000
      6       3.6745     -0.00000
      7       5.8608     -0.00000
      8       6.6942     -0.00000
      9       7.7089     -0.00000
     10       7.9468     -0.00000
     11       8.2696      0.00000
     12       9.1393      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6166      1.00000
      2      -8.3094      1.00000
      3      -6.2329      1.00000
      4      -3.4322      1.00000
      5      -0.1588      1.00000
      6       3.6745     -0.00000
      7       5.8608     -0.00000
      8       6.6942     -0.00000
      9       7.7089     -0.00000
     10       7.9468     -0.00000
     11       8.2696      0.00000
     12       9.1393      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6166      1.00000
      2      -8.3094      1.00000
      3      -6.2329      1.00000
      4      -3.4322      1.00000
      5      -0.1588      1.00000
      6       3.6745     -0.00000
      7       5.8608     -0.00000
      8       6.6942     -0.00000
      9       7.7089     -0.00000
     10       7.9468     -0.00000
     11       8.2696      0.00000
     12       9.1393      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1237      1.00000
      2      -6.8148      1.00000
      3      -4.7291      1.00000
      4      -1.9332      1.00000
      5       1.2233      1.00000
      6       2.8750     -0.02892
      7       4.1228     -0.00000
      8       5.2189     -0.00000
      9       6.0558     -0.00000
     10       7.2270     -0.00000
     11       7.8470     -0.00000
     12       8.4694      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1237      1.00000
      2      -6.8148      1.00000
      3      -4.7291      1.00000
      4      -1.9332      1.00000
      5       1.2233      1.00000
      6       2.8750     -0.02892
      7       4.1228     -0.00000
      8       5.2189     -0.00000
      9       6.0558     -0.00000
     10       7.2270     -0.00000
     11       7.8470     -0.00000
     12       8.4694      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1237      1.00000
      2      -6.8148      1.00000
      3      -4.7291      1.00000
      4      -1.9332      1.00000
      5       1.2233      1.00000
      6       2.8750     -0.02892
      7       4.1228     -0.00000
      8       5.2189     -0.00000
      9       6.0558     -0.00000
     10       7.2270     -0.00000
     11       7.8470     -0.00000
     12       8.4694      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1237      1.00000
      2      -6.8148      1.00000
      3      -4.7291      1.00000
      4      -1.9332      1.00000
      5       1.2233      1.00000
      6       2.8750     -0.02892
      7       4.1228     -0.00000
      8       5.2189     -0.00000
      9       6.0558     -0.00000
     10       7.2270     -0.00000
     11       7.8470     -0.00000
     12       8.4694      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1237      1.00000
      2      -6.8148      1.00000
      3      -4.7291      1.00000
      4      -1.9332      1.00000
      5       1.2233      1.00000
      6       2.8750     -0.02892
      7       4.1228     -0.00000
      8       5.2189     -0.00000
      9       6.0558     -0.00000
     10       7.2270     -0.00000
     11       7.8470     -0.00000
     12       8.4694      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1237      1.00000
      2      -6.8148      1.00000
      3      -4.7291      1.00000
      4      -1.9332      1.00000
      5       1.2233      1.00000
      6       2.8750     -0.02892
      7       4.1228     -0.00000
      8       5.2189     -0.00000
      9       6.0558     -0.00000
     10       7.2270     -0.00000
     11       7.8470     -0.00000
     12       8.4694      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1252      1.00000
      2      -4.8179      1.00000
      3      -2.7388      1.00000
      4      -0.7408      1.00000
      5      -0.0457      1.00000
      6       0.9989      1.00000
      7       2.8356     -0.00333
      8       3.4053     -0.00000
      9       5.4075     -0.00000
     10       6.6745     -0.00000
     11       7.3422     -0.00000
     12       8.2917      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1252      1.00000
      2      -4.8179      1.00000
      3      -2.7388      1.00000
      4      -0.7408      1.00000
      5      -0.0457      1.00000
      6       0.9989      1.00000
      7       2.8356     -0.00333
      8       3.4053     -0.00000
      9       5.4075     -0.00000
     10       6.6745     -0.00000
     11       7.3422     -0.00000
     12       8.2917      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1252      1.00000
      2      -4.8179      1.00000
      3      -2.7388      1.00000
      4      -0.7408      1.00000
      5      -0.0457      1.00000
      6       0.9989      1.00000
      7       2.8356     -0.00333
      8       3.4053     -0.00000
      9       5.4075     -0.00000
     10       6.6745     -0.00000
     11       7.3422     -0.00000
     12       8.2917      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1252      1.00000
      2      -4.8179      1.00000
      3      -2.7388      1.00000
      4      -0.7408      1.00000
      5      -0.0457      1.00000
      6       0.9989      1.00000
      7       2.8356     -0.00333
      8       3.4053     -0.00000
      9       5.4075     -0.00000
     10       6.6745     -0.00000
     11       7.3422     -0.00000
     12       8.2917      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1252      1.00000
      2      -4.8179      1.00000
      3      -2.7388      1.00000
      4      -0.7408      1.00000
      5      -0.0457      1.00000
      6       0.9989      1.00000
      7       2.8356     -0.00333
      8       3.4053     -0.00000
      9       5.4075     -0.00000
     10       6.6745     -0.00000
     11       7.3422     -0.00000
     12       8.2917      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1252      1.00000
      2      -4.8179      1.00000
      3      -2.7388      1.00000
      4      -0.7408      1.00000
      5      -0.0457      1.00000
      6       0.9989      1.00000
      7       2.8356     -0.00333
      8       3.4053     -0.00000
      9       5.4075     -0.00000
     10       6.6745     -0.00000
     11       7.3422     -0.00000
     12       8.2917      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6537      1.00000
      2      -3.5870      1.00000
      3      -2.3982      1.00000
      4      -2.3080      1.00000
      5      -0.5690      1.00000
      6       0.2765      1.00000
      7       2.5138      0.97587
      8       2.9041     -0.03531
      9       5.3710     -0.00000
     10       5.8701     -0.00000
     11       6.9737     -0.00000
     12       8.0983     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6537      1.00000
      2      -3.5870      1.00000
      3      -2.3982      1.00000
      4      -2.3080      1.00000
      5      -0.5690      1.00000
      6       0.2765      1.00000
      7       2.5138      0.97587
      8       2.9041     -0.03531
      9       5.3710     -0.00000
     10       5.8701     -0.00000
     11       6.9737     -0.00000
     12       8.0983     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6537      1.00000
      2      -3.5870      1.00000
      3      -2.3982      1.00000
      4      -2.3080      1.00000
      5      -0.5690      1.00000
      6       0.2765      1.00000
      7       2.5138      0.97587
      8       2.9041     -0.03531
      9       5.3710     -0.00000
     10       5.8701     -0.00000
     11       6.9737     -0.00000
     12       8.0983     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3733      1.00000
      2      -7.0647      1.00000
      3      -4.9806      1.00000
      4      -2.1790      1.00000
      5       1.0380      1.00000
      6       4.4029     -0.00000
      7       5.0897     -0.00000
      8       5.6388     -0.00000
      9       6.3639     -0.00000
     10       6.5436     -0.00000
     11       7.1381     -0.00000
     12       8.0099     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3733      1.00000
      2      -7.0647      1.00000
      3      -4.9806      1.00000
      4      -2.1790      1.00000
      5       1.0380      1.00000
      6       4.4029     -0.00000
      7       5.0897     -0.00000
      8       5.6388     -0.00000
      9       6.3639     -0.00000
     10       6.5436     -0.00000
     11       7.1381     -0.00000
     12       8.0099     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3733      1.00000
      2      -7.0647      1.00000
      3      -4.9806      1.00000
      4      -2.1790      1.00000
      5       1.0380      1.00000
      6       4.4029     -0.00000
      7       5.0897     -0.00000
      8       5.6388     -0.00000
      9       6.3639     -0.00000
     10       6.5436     -0.00000
     11       7.1381     -0.00000
     12       8.0099     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6275      1.00000
      2      -5.3190      1.00000
      3      -3.2327      1.00000
      4      -0.4986      1.00000
      5       1.4925      1.00000
      6       2.6295      0.64466
      7       3.1969     -0.00055
      8       4.2406     -0.00000
      9       4.7962     -0.00000
     10       5.5595     -0.00000
     11       6.6557     -0.00000
     12       7.3734     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6275      1.00000
      2      -5.3190      1.00000
      3      -3.2327      1.00000
      4      -0.4986      1.00000
      5       1.4925      1.00000
      6       2.6295      0.64466
      7       3.1969     -0.00055
      8       4.2406     -0.00000
      9       4.7962     -0.00000
     10       5.5595     -0.00000
     11       6.6557     -0.00000
     12       7.3734     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6275      1.00000
      2      -5.3190      1.00000
      3      -3.2327      1.00000
      4      -0.4986      1.00000
      5       1.4925      1.00000
      6       2.6295      0.64465
      7       3.1969     -0.00055
      8       4.2406     -0.00000
      9       4.7962     -0.00000
     10       5.5595     -0.00000
     11       6.6557     -0.00000
     12       7.3734     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6275      1.00000
      2      -5.3190      1.00000
      3      -3.2327      1.00000
      4      -0.4986      1.00000
      5       1.4925      1.00000
      6       2.6295      0.64465
      7       3.1969     -0.00055
      8       4.2406     -0.00000
      9       4.7962     -0.00000
     10       5.5595     -0.00000
     11       6.6557     -0.00000
     12       7.3734     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6275      1.00000
      2      -5.3190      1.00000
      3      -3.2327      1.00000
      4      -0.4986      1.00000
      5       1.4925      1.00000
      6       2.6295      0.64466
      7       3.1969     -0.00055
      8       4.2406     -0.00000
      9       4.7962     -0.00000
     10       5.5595     -0.00000
     11       6.6557     -0.00000
     12       7.3734     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6275      1.00000
      2      -5.3190      1.00000
      3      -3.2327      1.00000
      4      -0.4986      1.00000
      5       1.4925      1.00000
      6       2.6295      0.64466
      7       3.1969     -0.00055
      8       4.2406     -0.00000
      9       4.7962     -0.00000
     10       5.5595     -0.00000
     11       6.6557     -0.00000
     12       7.3734     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3750      1.00000
      2      -3.0806      1.00000
      3      -1.6396      1.00000
      4      -1.1172      1.00000
      5      -0.2866      1.00000
      6       1.6251      1.00000
      7       2.1448      1.00073
      8       3.5470     -0.00000
      9       4.4690     -0.00000
     10       5.0884     -0.00000
     11       5.4793     -0.00000
     12       7.0984     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3750      1.00000
      2      -3.0806      1.00000
      3      -1.6396      1.00000
      4      -1.1172      1.00000
      5      -0.2866      1.00000
      6       1.6251      1.00000
      7       2.1448      1.00073
      8       3.5470     -0.00000
      9       4.4690     -0.00000
     10       5.0884     -0.00000
     11       5.4793     -0.00000
     12       7.0984     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3750      1.00000
      2      -3.0806      1.00000
      3      -1.6396      1.00000
      4      -1.1172      1.00000
      5      -0.2866      1.00000
      6       1.6251      1.00000
      7       2.1448      1.00073
      8       3.5470     -0.00000
      9       4.4690     -0.00000
     10       5.0884     -0.00000
     11       5.4793     -0.00000
     12       7.0984     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3750      1.00000
      2      -3.0806      1.00000
      3      -1.6396      1.00000
      4      -1.1172      1.00000
      5      -0.2866      1.00000
      6       1.6251      1.00000
      7       2.1448      1.00073
      8       3.5470     -0.00000
      9       4.4690     -0.00000
     10       5.0884     -0.00000
     11       5.4793     -0.00000
     12       7.0984     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3750      1.00000
      2      -3.0806      1.00000
      3      -1.6396      1.00000
      4      -1.1172      1.00000
      5      -0.2866      1.00000
      6       1.6251      1.00000
      7       2.1448      1.00073
      8       3.5470     -0.00000
      9       4.4690     -0.00000
     10       5.0884     -0.00000
     11       5.4793     -0.00000
     12       7.0984     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3750      1.00000
      2      -3.0806      1.00000
      3      -1.6396      1.00000
      4      -1.1172      1.00000
      5      -0.2866      1.00000
      6       1.6251      1.00000
      7       2.1448      1.00073
      8       3.5470     -0.00000
      9       4.4690     -0.00000
     10       5.0884     -0.00000
     11       5.4793     -0.00000
     12       7.0984     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6271      1.00000
      2      -3.3285      1.00000
      3      -1.2788      1.00000
      4       0.6667      1.00000
      5       0.7416      1.00000
      6       1.3280      1.00000
      7       2.1286      1.00051
      8       2.5753      0.83858
      9       4.0068     -0.00000
     10       4.7286     -0.00000
     11       4.9339     -0.00000
     12       6.8657     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6271      1.00000
      2      -3.3285      1.00000
      3      -1.2788      1.00000
      4       0.6667      1.00000
      5       0.7416      1.00000
      6       1.3280      1.00000
      7       2.1286      1.00051
      8       2.5753      0.83858
      9       4.0068     -0.00000
     10       4.7286     -0.00000
     11       4.9339     -0.00000
     12       6.8667     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6271      1.00000
      2      -3.3285      1.00000
      3      -1.2788      1.00000
      4       0.6667      1.00000
      5       0.7416      1.00000
      6       1.3280      1.00000
      7       2.1286      1.00051
      8       2.5753      0.83859
      9       4.0068     -0.00000
     10       4.7286     -0.00000
     11       4.9339     -0.00000
     12       6.8683     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1718      1.00000
      2      -2.0920      1.00000
      3      -0.9179      1.00000
      4      -0.8728      1.00000
      5       0.5514      1.00000
      6       0.7477      1.00000
      7       1.6336      1.00000
      8       1.8357      1.00000
      9       3.9949     -0.00000
     10       4.3228     -0.00000
     11       4.7157     -0.00000
     12       6.7819     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1718      1.00000
      2      -2.0920      1.00000
      3      -0.9179      1.00000
      4      -0.8728      1.00000
      5       0.5514      1.00000
      6       0.7477      1.00000
      7       1.6336      1.00000
      8       1.8357      1.00000
      9       3.9949     -0.00000
     10       4.3228     -0.00000
     11       4.7157     -0.00000
     12       6.7819     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1718      1.00000
      2      -2.0920      1.00000
      3      -0.9179      1.00000
      4      -0.8728      1.00000
      5       0.5514      1.00000
      6       0.7477      1.00000
      7       1.6336      1.00000
      8       1.8357      1.00000
      9       3.9949     -0.00000
     10       4.3228     -0.00000
     11       4.7157     -0.00000
     12       6.7819     -0.00000
 Fermi energy:         2.6619361458

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3539      1.00000
      2     -10.0490      1.00000
      3      -7.9852      1.00000
      4      -5.2080      1.00000
      5      -1.8924      1.00000
      6       2.0836      1.00016
      7       4.5320     -0.00000
      8       6.5245     -0.00000
      9       6.7313     -0.00000
     10      10.8509      0.00000
     11      10.8635      0.00000
     12      15.5618      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1059      1.00000
      2      -9.8006      1.00000
      3      -7.7350      1.00000
      4      -4.9532      1.00000
      5      -1.6425      1.00000
      6       2.3289      1.01962
      7       4.7429     -0.00000
      8       6.7306     -0.00000
      9       6.9318     -0.00000
     10      10.9893      0.00000
     11      11.0349      0.00000
     12      12.3361      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1059      1.00000
      2      -9.8006      1.00000
      3      -7.7350      1.00000
      4      -4.9532      1.00000
      5      -1.6425      1.00000
      6       2.3289      1.01962
      7       4.7429     -0.00000
      8       6.7306     -0.00000
      9       6.9318     -0.00000
     10      10.9893      0.00000
     11      11.0349      0.00000
     12      12.3361      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1059      1.00000
      2      -9.8006      1.00000
      3      -7.7350      1.00000
      4      -4.9532      1.00000
      5      -1.6425      1.00000
      6       2.3289      1.01962
      7       4.7429     -0.00000
      8       6.7306     -0.00000
      9       6.9318     -0.00000
     10      10.9893      0.00000
     11      11.0349      0.00000
     12      12.3361      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3616      1.00000
      2      -9.0553      1.00000
      3      -6.9842      1.00000
      4      -4.1910      1.00000
      5      -0.8969      1.00000
      6       3.0294     -0.01340
      7       5.3565     -0.00000
      8       7.2812     -0.00000
      9       7.4669     -0.00000
     10       8.6010      0.00000
     11       9.4382      0.00000
     12      11.1724      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3616      1.00000
      2      -9.0553      1.00000
      3      -6.9842      1.00000
      4      -4.1910      1.00000
      5      -0.8969      1.00000
      6       3.0294     -0.01340
      7       5.3565     -0.00000
      8       7.2812     -0.00000
      9       7.4669     -0.00000
     10       8.6010      0.00000
     11       9.4382      0.00000
     12      11.1724      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3616      1.00000
      2      -9.0553      1.00000
      3      -6.9842      1.00000
      4      -4.1910      1.00000
      5      -0.8969      1.00000
      6       3.0294     -0.01340
      7       5.3565     -0.00000
      8       7.2812     -0.00000
      9       7.4669     -0.00000
     10       8.6010      0.00000
     11       9.4382      0.00000
     12      11.1724      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1193      1.00000
      2      -7.8113      1.00000
      3      -5.7312      1.00000
      4      -2.9288      1.00000
      5       0.3214      1.00000
      6       3.8694     -0.00000
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      8       5.8260     -0.00000
      9       6.4766     -0.00000
     10       7.6415     -0.00000
     11       8.3909      0.00000
     12       8.6780      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1193      1.00000
      2      -7.8113      1.00000
      3      -5.7312      1.00000
      4      -2.9288      1.00000
      5       0.3214      1.00000
      6       3.8694     -0.00000
      7       4.7932     -0.00000
      8       5.8260     -0.00000
      9       6.4766     -0.00000
     10       7.6415     -0.00000
     11       8.3909      0.00000
     12       8.6780      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1193      1.00000
      2      -7.8113      1.00000
      3      -5.7312      1.00000
      4      -2.9288      1.00000
      5       0.3214      1.00000
      6       3.8694     -0.00000
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      8       5.8260     -0.00000
      9       6.4766     -0.00000
     10       7.6415     -0.00000
     11       8.3909      0.00000
     12       8.6780      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3746      1.00000
      2      -6.0652      1.00000
      3      -3.9772      1.00000
      4      -1.2216      1.00000
      5       0.7840      1.00000
      6       1.9786      1.00001
      7       2.5323      0.94566
      8       4.2795     -0.00000
      9       5.7978     -0.00000
     10       6.8544     -0.00000
     11       7.9079     -0.00000
     12       9.7655      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3746      1.00000
      2      -6.0652      1.00000
      3      -3.9772      1.00000
      4      -1.2216      1.00000
      5       0.7840      1.00000
      6       1.9786      1.00001
      7       2.5323      0.94566
      8       4.2795     -0.00000
      9       5.7978     -0.00000
     10       6.8544     -0.00000
     11       7.9079     -0.00000
     12       9.9751      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3746      1.00000
      2      -6.0652      1.00000
      3      -3.9772      1.00000
      4      -1.2216      1.00000
      5       0.7840      1.00000
      6       1.9786      1.00001
      7       2.5323      0.94566
      8       4.2795     -0.00000
      9       5.7978     -0.00000
     10       6.8544     -0.00000
     11       7.9079     -0.00000
     12       9.8422      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1216      1.00000
      2      -3.8215      1.00000
      3      -2.3769      1.00000
      4      -1.8369      1.00000
      5      -1.0135      1.00000
      6       0.9313      1.00000
      7       1.5299      1.00000
      8       3.8966     -0.00000
      9       4.2904     -0.00000
     10       6.7684     -0.00000
     11       7.6995     -0.00000
     12       9.8061      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1216      1.00000
      2      -3.8215      1.00000
      3      -2.3769      1.00000
      4      -1.8369      1.00000
      5      -1.0135      1.00000
      6       0.9313      1.00000
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      9       4.2904     -0.00000
     10       6.7683     -0.00000
     11       7.6995     -0.00000
     12       9.8061      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1216      1.00000
      2      -3.8215      1.00000
      3      -2.3769      1.00000
      4      -1.8369      1.00000
      5      -1.0135      1.00000
      6       0.9313      1.00000
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      8       3.8966     -0.00000
      9       4.2904     -0.00000
     10       6.7684     -0.00000
     11       7.6995     -0.00000
     12       9.8061      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6098      1.00000
      2      -9.3039      1.00000
      3      -7.2345      1.00000
      4      -4.4447      1.00000
      5      -1.1446      1.00000
      6       2.8022      0.04325
      7       5.1575     -0.00000
      8       7.1319     -0.00000
      9       7.3134     -0.00000
     10      10.4340      0.00000
     11      10.4508      0.00000
     12      11.1750      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.6098      1.00000
      2      -9.3039      1.00000
      3      -7.2345      1.00000
      4      -4.4447      1.00000
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      6       2.8022      0.04325
      7       5.1575     -0.00000
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      9       7.3134     -0.00000
     10      10.4340      0.00000
     11      10.4508      0.00000
     12      11.1738      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6098      1.00000
      2      -9.3039      1.00000
      3      -7.2345      1.00000
      4      -4.4447      1.00000
      5      -1.1446      1.00000
      6       2.8022      0.04325
      7       5.1575     -0.00000
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      9       7.3134     -0.00000
     10      10.4340      0.00000
     11      10.4508      0.00000
     12      11.1795      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6166      1.00000
      2      -8.3094      1.00000
      3      -6.2329      1.00000
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      8       6.6942     -0.00000
      9       7.7089     -0.00000
     10       7.9468     -0.00000
     11       8.2691      0.00000
     12       9.1244      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6166      1.00000
      2      -8.3094      1.00000
      3      -6.2329      1.00000
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     10       7.9468     -0.00000
     11       8.2691      0.00000
     12       9.1265      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6166      1.00000
      2      -8.3094      1.00000
      3      -6.2329      1.00000
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      9       7.7089     -0.00000
     10       7.9468     -0.00000
     11       8.2691      0.00000
     12       9.1257      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6166      1.00000
      2      -8.3094      1.00000
      3      -6.2329      1.00000
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      9       7.7089     -0.00000
     10       7.9468     -0.00000
     11       8.2691      0.00000
     12       9.1244      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6166      1.00000
      2      -8.3094      1.00000
      3      -6.2329      1.00000
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     10       7.9468     -0.00000
     11       8.2691      0.00000
     12       9.1241      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6166      1.00000
      2      -8.3094      1.00000
      3      -6.2329      1.00000
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     10       7.9468     -0.00000
     11       8.2691      0.00000
     12       9.1248      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1237      1.00000
      2      -6.8148      1.00000
      3      -4.7291      1.00000
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     10       7.2270     -0.00000
     11       7.8470     -0.00000
     12       8.4694      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1237      1.00000
      2      -6.8148      1.00000
      3      -4.7291      1.00000
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     10       7.2270     -0.00000
     11       7.8470     -0.00000
     12       8.4694      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1237      1.00000
      2      -6.8148      1.00000
      3      -4.7291      1.00000
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     10       7.2270     -0.00000
     11       7.8470     -0.00000
     12       8.4694      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1237      1.00000
      2      -6.8148      1.00000
      3      -4.7291      1.00000
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     10       7.2270     -0.00000
     11       7.8470     -0.00000
     12       8.4694      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1237      1.00000
      2      -6.8148      1.00000
      3      -4.7291      1.00000
      4      -1.9332      1.00000
      5       1.2233      1.00000
      6       2.8750     -0.02892
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      8       5.2189     -0.00000
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     10       7.2270     -0.00000
     11       7.8470     -0.00000
     12       8.4694      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1237      1.00000
      2      -6.8148      1.00000
      3      -4.7291      1.00000
      4      -1.9332      1.00000
      5       1.2233      1.00000
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      8       5.2189     -0.00000
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     10       7.2270     -0.00000
     11       7.8470     -0.00000
     12       8.4694      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1252      1.00000
      2      -4.8179      1.00000
      3      -2.7388      1.00000
      4      -0.7408      1.00000
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      8       3.4053     -0.00000
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     10       6.6745     -0.00000
     11       7.3422     -0.00000
     12       8.2915      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1252      1.00000
      2      -4.8179      1.00000
      3      -2.7388      1.00000
      4      -0.7408      1.00000
      5      -0.0457      1.00000
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      8       3.4053     -0.00000
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     10       6.6745     -0.00000
     11       7.3422     -0.00000
     12       8.2915      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1252      1.00000
      2      -4.8179      1.00000
      3      -2.7388      1.00000
      4      -0.7408      1.00000
      5      -0.0457      1.00000
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      8       3.4053     -0.00000
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     10       6.6745     -0.00000
     11       7.3422     -0.00000
     12       8.2915      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1252      1.00000
      2      -4.8179      1.00000
      3      -2.7388      1.00000
      4      -0.7408      1.00000
      5      -0.0457      1.00000
      6       0.9989      1.00000
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      8       3.4053     -0.00000
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     10       6.6745     -0.00000
     11       7.3422     -0.00000
     12       8.2914      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1252      1.00000
      2      -4.8179      1.00000
      3      -2.7388      1.00000
      4      -0.7408      1.00000
      5      -0.0457      1.00000
      6       0.9989      1.00000
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      8       3.4053     -0.00000
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     10       6.6745     -0.00000
     11       7.3422     -0.00000
     12       8.2915      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1252      1.00000
      2      -4.8179      1.00000
      3      -2.7388      1.00000
      4      -0.7408      1.00000
      5      -0.0457      1.00000
      6       0.9989      1.00000
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      8       3.4053     -0.00000
      9       5.4075     -0.00000
     10       6.6745     -0.00000
     11       7.3422     -0.00000
     12       8.2915      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6537      1.00000
      2      -3.5870      1.00000
      3      -2.3982      1.00000
      4      -2.3080      1.00000
      5      -0.5690      1.00000
      6       0.2765      1.00000
      7       2.5138      0.97587
      8       2.9041     -0.03531
      9       5.3710     -0.00000
     10       5.8701     -0.00000
     11       6.9737     -0.00000
     12       8.0983     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6537      1.00000
      2      -3.5870      1.00000
      3      -2.3982      1.00000
      4      -2.3080      1.00000
      5      -0.5690      1.00000
      6       0.2765      1.00000
      7       2.5138      0.97587
      8       2.9041     -0.03531
      9       5.3710     -0.00000
     10       5.8701     -0.00000
     11       6.9737     -0.00000
     12       8.0983     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6537      1.00000
      2      -3.5870      1.00000
      3      -2.3982      1.00000
      4      -2.3080      1.00000
      5      -0.5690      1.00000
      6       0.2765      1.00000
      7       2.5138      0.97587
      8       2.9041     -0.03531
      9       5.3710     -0.00000
     10       5.8701     -0.00000
     11       6.9737     -0.00000
     12       8.0983     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3733      1.00000
      2      -7.0647      1.00000
      3      -4.9806      1.00000
      4      -2.1790      1.00000
      5       1.0380      1.00000
      6       4.4029     -0.00000
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      8       5.6388     -0.00000
      9       6.3639     -0.00000
     10       6.5436     -0.00000
     11       7.1381     -0.00000
     12       8.0099     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3733      1.00000
      2      -7.0647      1.00000
      3      -4.9806      1.00000
      4      -2.1790      1.00000
      5       1.0380      1.00000
      6       4.4029     -0.00000
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      8       5.6388     -0.00000
      9       6.3639     -0.00000
     10       6.5436     -0.00000
     11       7.1381     -0.00000
     12       8.0099     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3733      1.00000
      2      -7.0647      1.00000
      3      -4.9806      1.00000
      4      -2.1790      1.00000
      5       1.0380      1.00000
      6       4.4029     -0.00000
      7       5.0897     -0.00000
      8       5.6388     -0.00000
      9       6.3639     -0.00000
     10       6.5436     -0.00000
     11       7.1381     -0.00000
     12       8.0099     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6275      1.00000
      2      -5.3190      1.00000
      3      -3.2327      1.00000
      4      -0.4986      1.00000
      5       1.4925      1.00000
      6       2.6295      0.64466
      7       3.1969     -0.00055
      8       4.2406     -0.00000
      9       4.7962     -0.00000
     10       5.5595     -0.00000
     11       6.6557     -0.00000
     12       7.3734     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6275      1.00000
      2      -5.3190      1.00000
      3      -3.2327      1.00000
      4      -0.4986      1.00000
      5       1.4925      1.00000
      6       2.6295      0.64466
      7       3.1969     -0.00055
      8       4.2406     -0.00000
      9       4.7962     -0.00000
     10       5.5595     -0.00000
     11       6.6557     -0.00000
     12       7.3734     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6275      1.00000
      2      -5.3190      1.00000
      3      -3.2327      1.00000
      4      -0.4986      1.00000
      5       1.4925      1.00000
      6       2.6295      0.64466
      7       3.1969     -0.00055
      8       4.2406     -0.00000
      9       4.7962     -0.00000
     10       5.5595     -0.00000
     11       6.6557     -0.00000
     12       7.3734     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6275      1.00000
      2      -5.3190      1.00000
      3      -3.2327      1.00000
      4      -0.4986      1.00000
      5       1.4925      1.00000
      6       2.6295      0.64467
      7       3.1969     -0.00055
      8       4.2406     -0.00000
      9       4.7962     -0.00000
     10       5.5595     -0.00000
     11       6.6557     -0.00000
     12       7.3734     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6275      1.00000
      2      -5.3190      1.00000
      3      -3.2327      1.00000
      4      -0.4986      1.00000
      5       1.4925      1.00000
      6       2.6295      0.64466
      7       3.1969     -0.00055
      8       4.2406     -0.00000
      9       4.7962     -0.00000
     10       5.5595     -0.00000
     11       6.6557     -0.00000
     12       7.3734     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6275      1.00000
      2      -5.3190      1.00000
      3      -3.2327      1.00000
      4      -0.4986      1.00000
      5       1.4925      1.00000
      6       2.6295      0.64466
      7       3.1969     -0.00055
      8       4.2406     -0.00000
      9       4.7962     -0.00000
     10       5.5595     -0.00000
     11       6.6557     -0.00000
     12       7.3734     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3750      1.00000
      2      -3.0806      1.00000
      3      -1.6396      1.00000
      4      -1.1172      1.00000
      5      -0.2866      1.00000
      6       1.6251      1.00000
      7       2.1448      1.00073
      8       3.5470     -0.00000
      9       4.4690     -0.00000
     10       5.0884     -0.00000
     11       5.4793     -0.00000
     12       7.0984     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3750      1.00000
      2      -3.0806      1.00000
      3      -1.6396      1.00000
      4      -1.1172      1.00000
      5      -0.2866      1.00000
      6       1.6251      1.00000
      7       2.1448      1.00073
      8       3.5470     -0.00000
      9       4.4690     -0.00000
     10       5.0884     -0.00000
     11       5.4793     -0.00000
     12       7.0984     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3750      1.00000
      2      -3.0806      1.00000
      3      -1.6396      1.00000
      4      -1.1172      1.00000
      5      -0.2866      1.00000
      6       1.6251      1.00000
      7       2.1448      1.00073
      8       3.5470     -0.00000
      9       4.4690     -0.00000
     10       5.0884     -0.00000
     11       5.4793     -0.00000
     12       7.0984     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3750      1.00000
      2      -3.0806      1.00000
      3      -1.6396      1.00000
      4      -1.1172      1.00000
      5      -0.2866      1.00000
      6       1.6251      1.00000
      7       2.1448      1.00073
      8       3.5470     -0.00000
      9       4.4690     -0.00000
     10       5.0884     -0.00000
     11       5.4793     -0.00000
     12       7.0984     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3750      1.00000
      2      -3.0806      1.00000
      3      -1.6396      1.00000
      4      -1.1172      1.00000
      5      -0.2866      1.00000
      6       1.6251      1.00000
      7       2.1448      1.00073
      8       3.5470     -0.00000
      9       4.4690     -0.00000
     10       5.0884     -0.00000
     11       5.4793     -0.00000
     12       7.0984     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3750      1.00000
      2      -3.0806      1.00000
      3      -1.6396      1.00000
      4      -1.1172      1.00000
      5      -0.2866      1.00000
      6       1.6251      1.00000
      7       2.1448      1.00073
      8       3.5470     -0.00000
      9       4.4690     -0.00000
     10       5.0884     -0.00000
     11       5.4793     -0.00000
     12       7.0984     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6271      1.00000
      2      -3.3285      1.00000
      3      -1.2788      1.00000
      4       0.6667      1.00000
      5       0.7416      1.00000
      6       1.3280      1.00000
      7       2.1286      1.00051
      8       2.5753      0.83859
      9       4.0068     -0.00000
     10       4.7286     -0.00000
     11       4.9339     -0.00000
     12       6.8663     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6271      1.00000
      2      -3.3285      1.00000
      3      -1.2788      1.00000
      4       0.6667      1.00000
      5       0.7416      1.00000
      6       1.3280      1.00000
      7       2.1286      1.00051
      8       2.5753      0.83859
      9       4.0068     -0.00000
     10       4.7286     -0.00000
     11       4.9339     -0.00000
     12       6.8656     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6271      1.00000
      2      -3.3285      1.00000
      3      -1.2788      1.00000
      4       0.6667      1.00000
      5       0.7416      1.00000
      6       1.3280      1.00000
      7       2.1286      1.00051
      8       2.5753      0.83858
      9       4.0068     -0.00000
     10       4.7286     -0.00000
     11       4.9339     -0.00000
     12       6.8656     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1718      1.00000
      2      -2.0920      1.00000
      3      -0.9179      1.00000
      4      -0.8728      1.00000
      5       0.5514      1.00000
      6       0.7477      1.00000
      7       1.6336      1.00000
      8       1.8357      1.00000
      9       3.9949     -0.00000
     10       4.3228     -0.00000
     11       4.7157     -0.00000
     12       6.7819     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1718      1.00000
      2      -2.0920      1.00000
      3      -0.9179      1.00000
      4      -0.8728      1.00000
      5       0.5514      1.00000
      6       0.7477      1.00000
      7       1.6336      1.00000
      8       1.8357      1.00000
      9       3.9949     -0.00000
     10       4.3228     -0.00000
     11       4.7157     -0.00000
     12       6.7819     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1718      1.00000
      2      -2.0920      1.00000
      3      -0.9179      1.00000
      4      -0.8728      1.00000
      5       0.5514      1.00000
      6       0.7477      1.00000
      7       1.6336      1.00000
      8       1.8357      1.00000
      9       3.9949     -0.00000
     10       4.3228     -0.00000
     11       4.7157     -0.00000
     12       6.7819     -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
  8.084  13.800  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.800  23.552  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.472  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
 -0.000  -0.000   5.469  -0.000   0.000  15.776  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.784  -0.000
  0.000   0.000   0.000  -0.000   5.469   0.000  -0.000  15.776
 pseudopotential strength for first ion, spin component:           2
  8.084  13.800   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.800  23.552   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.003  -0.000   1.881   0.000  -0.000   5.472  -0.000
  0.000   0.000   0.000   0.000   1.880   0.000  -0.000   5.469
  0.000   0.000   5.469  -0.000   0.000  15.776  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.784  -0.000
  0.000   0.000   0.000  -0.000   5.469   0.000  -0.000  15.776
 total augmentation occupancy for first ion, spin component:           1
117.831 -62.921  -0.000  -0.309  -0.000   0.000   0.012   0.000
-62.921  33.600   0.000   0.155   0.000  -0.000  -0.005  -0.000
 -0.000   0.000   2.092  -0.000  -0.000  -0.325   0.000   0.000
 -0.309   0.155  -0.000   1.654   0.000  -0.000  -0.254  -0.000
 -0.000   0.000  -0.000   0.000   2.092   0.000  -0.000  -0.325
  0.000  -0.000  -0.325  -0.000   0.000   0.050   0.000  -0.000
  0.012  -0.005   0.000  -0.254  -0.000   0.000   0.039  -0.000
  0.000  -0.000   0.000  -0.000  -0.325  -0.000  -0.000   0.050
 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      0.0007: real time      0.0008
    FORHF :  cpu time    100.8874: real time    101.2640
    FORNL :  cpu time      0.0457: real time      0.0459
    FORCOR:  cpu time      1.1398: real time      1.1422
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.252E-05 0.117E-06 0.156E+03   0.449E-13 0.314E-13 -.155E+03   0.221E-05 -.329E-06 -.976E+00
   0.569E-05 0.244E-05 0.510E+02   -.132E-12 -.863E-13 -.515E+02   -.639E-05 -.242E-05 0.530E+00
   -.192E-05 -.221E-06 -.513E+02   0.138E-12 0.822E-13 0.517E+02   0.196E-05 0.416E-06 -.488E+00
   0.234E-05 -.532E-05 -.155E+03   -.465E-13 -.280E-13 0.155E+03   -.154E-05 0.562E-05 0.937E+00
 -----------------------------------------------------------------------------------------------
   0.387E-05 -.314E-05 0.489E-02   0.416E-14 -.674E-15 0.000E+00   -.376E-05 0.328E-05 0.251E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.046830
      1.42873      0.82488      2.32689        -0.000001     -0.000000      0.024564
      2.85746      1.64976      4.67239         0.000000      0.000000     -0.004858
      0.00000      0.00000      7.00734         0.000001     -0.000000      0.027123
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000      0.008042


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92885987 eV

  energy  without entropy=      -10.92850191  energy(sigma->0) =      -10.92874055
 
 d Force = 0.1084369E-03[-0.202E-04, 0.237E-03]  d Energy = 0.7065673E-04 0.378E-04
 d Force =-0.1080791E+01[-0.108E+01,-0.108E+01]  d Ewald  =-0.1080791E+01 0.141E-06


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


    POTLOK:  cpu time      1.1454: real time      1.1478


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




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


    WAVPRE:  cpu time      0.0031: real time      0.0875
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0305: real time      0.0306
    POTLOK:  cpu time      1.1445: real time      1.1471
    EDDIAG:  cpu time    138.0369: real time    138.5667
    CHARGE:  cpu time      0.0777: real time      0.0779
 writing wavefunctions
     LOOP+:  cpu time   1632.8517: real time   1639.3423


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


    POTLOK:  cpu time      0.3776: real time      0.3787
    SETDIJ:  cpu time      0.7675: real time      0.7689
    TRIAL :  cpu time    137.9986: real time    138.5267
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0781: real time      0.0784
    --------------------------------------------
      LOOP:  cpu time    139.2254: real time    139.7955

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1553812E-03  (-0.1767908E-03)
 number of electron      12.0000000 magnetization      -0.0000009
 augmentation part       -0.0023117 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.17511958
  -Hartree energ DENC   =      -506.74185365
  -exchange      EXHF   =        26.48981724
  -V(xc)+E(xc)   XCENC  =       -66.89375778
  PAW double counting   =     82770.18260935   -82689.42205398
  entropy T*S    EENTRO =        -0.00053468
  eigenvalues    EBANDS =       -34.62749804
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92869786 eV

  energy without entropy =      -10.92816319  energy(sigma->0) =      -10.92851964
  exchange ACFDT corr.  =        -0.00255089  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3793: real time      0.3805
    SETDIJ:  cpu time      0.7685: real time      0.7698
    TRIAL :  cpu time    138.2740: real time    138.7945
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0778: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    139.5019: real time    140.0251

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1347841E-03  (-0.1221343E-03)
 number of electron      12.0000000 magnetization      -0.0000008
 augmentation part       -0.0023091 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.17511958
  -Hartree energ DENC   =      -506.68361397
  -exchange      EXHF   =        26.48898790
  -V(xc)+E(xc)   XCENC  =       -66.89403640
  PAW double counting   =     82770.20249043   -82689.44190234
  entropy T*S    EENTRO =        -0.00055650
  eigenvalues    EBANDS =       -34.68477632
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92883265 eV

  energy without entropy =      -10.92827615  energy(sigma->0) =      -10.92864715
  exchange ACFDT corr.  =        -0.00256156  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3783: real time      0.3795
    SETDIJ:  cpu time      0.7687: real time      0.7700
    TRIAL :  cpu time    137.9138: real time    138.4374
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0778: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    139.1409: real time    139.6673

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8355742E-04  (-0.4992303E-04)
 number of electron      12.0000000 magnetization      -0.0000006
 augmentation part       -0.0023105 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.17511958
  -Hartree energ DENC   =      -506.63049046
  -exchange      EXHF   =        26.48817757
  -V(xc)+E(xc)   XCENC  =       -66.89430657
  PAW double counting   =     82770.87745401   -82690.11688490
  entropy T*S    EENTRO =        -0.00056758
  eigenvalues    EBANDS =       -34.73686209
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92891621 eV

  energy without entropy =      -10.92834863  energy(sigma->0) =      -10.92872701
  exchange ACFDT corr.  =        -0.00257319  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3791: real time      0.3802
    SETDIJ:  cpu time      0.7689: real time      0.7703
    TRIAL :  cpu time    137.6589: real time    138.1814
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0779: real time      0.0782
    --------------------------------------------
      LOOP:  cpu time    138.8872: real time    139.4125

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3120491E-04  (-0.2321266E-04)
 number of electron      12.0000000 magnetization      -0.0000005
 augmentation part       -0.0023139 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.17511958
  -Hartree energ DENC   =      -506.61576065
  -exchange      EXHF   =        26.48787246
  -V(xc)+E(xc)   XCENC  =       -66.89441276
  PAW double counting   =     82770.91049724   -82690.14996317
  entropy T*S    EENTRO =        -0.00056700
  eigenvalues    EBANDS =       -34.75116568
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92894741 eV

  energy without entropy =      -10.92838041  energy(sigma->0) =      -10.92875841
  exchange ACFDT corr.  =        -0.00257974  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3795: real time      0.3808
    SETDIJ:  cpu time      0.7702: real time      0.7716
    TRIAL :  cpu time    138.0473: real time    138.5703
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0778: real time      0.0780
    --------------------------------------------
      LOOP:  cpu time    139.2770: real time    139.8030

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1705746E-04  (-0.1608080E-04)
 number of electron      12.0000000 magnetization      -0.0000004
 augmentation part       -0.0023167 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.17511958
  -Hartree energ DENC   =      -506.62836672
  -exchange      EXHF   =        26.48797971
  -V(xc)+E(xc)   XCENC  =       -66.89438038
  PAW double counting   =     82771.29869101   -82690.53817278
  entropy T*S    EENTRO =        -0.00056004
  eigenvalues    EBANDS =       -34.73870103
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92896447 eV

  energy without entropy =      -10.92840443  energy(sigma->0) =      -10.92877779
  exchange ACFDT corr.  =        -0.00258018  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3795: real time      0.3806
    SETDIJ:  cpu time      0.7687: real time      0.7700
    TRIAL :  cpu time    137.8081: real time    138.3374
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0778: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    139.0363: real time    139.5683

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1135583E-04  (-0.7197355E-05)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0023182 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.17511958
  -Hartree energ DENC   =      -506.64632721
  -exchange      EXHF   =        26.48822671
  -V(xc)+E(xc)   XCENC  =       -66.89429960
  PAW double counting   =     82772.89742431   -82692.13692950
  entropy T*S    EENTRO =        -0.00055253
  eigenvalues    EBANDS =       -34.72106323
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92897582 eV

  energy without entropy =      -10.92842330  energy(sigma->0) =      -10.92879165
  exchange ACFDT corr.  =        -0.00257692  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time      0.3790: real time      0.3801
    SETDIJ:  cpu time      0.7678: real time      0.7692
    TRIAL :  cpu time    137.8496: real time    138.3820
    CORREC:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time    137.9069: real time    138.4362
    CHARGE:  cpu time      0.0776: real time      0.0779
    --------------------------------------------
      LOOP:  cpu time    276.9833: real time    278.0476

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4890744E-05  (-0.3436855E-05)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0023181 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       275.17511958
  -Hartree energ DENC   =      -506.65766447
  -exchange      EXHF   =        26.48852395
  -V(xc)+E(xc)   XCENC  =       -66.89423227
  PAW double counting   =     82775.30643442   -82694.54592984
  entropy T*S    EENTRO =        -0.00054775
  eigenvalues    EBANDS =       -34.71001651
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92898072 eV

  energy without entropy =      -10.92843297  energy(sigma->0) =      -10.92879813
  exchange ACFDT corr.  =        -0.00257310  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0326


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3765       2 -70.4172       3 -70.4119       4 -70.3759
 
 
 
 E-fermi :   2.6643     XC(G=0):  -4.7774     alpha+bet : -8.1680

 Fermi energy:         2.6642895020

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3542      1.00000
      2     -10.0454      1.00000
      3      -7.9873      1.00000
      4      -5.2117      1.00000
      5      -1.8946      1.00000
      6       2.0790      1.00014
      7       4.5295     -0.00000
      8       6.5248     -0.00000
      9       6.7263     -0.00000
     10      10.8491      0.00000
     11      10.8609      0.00000
     12      15.5617      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1062      1.00000
      2      -9.7971      1.00000
      3      -7.7371      1.00000
      4      -4.9569      1.00000
      5      -1.6446      1.00000
      6       2.3243      1.01865
      7       4.7405     -0.00000
      8       6.7309     -0.00000
      9       6.9268     -0.00000
     10      10.9872      0.00000
     11      11.0329      0.00000
     12      12.3352      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1062      1.00000
      2      -9.7971      1.00000
      3      -7.7371      1.00000
      4      -4.9569      1.00000
      5      -1.6446      1.00000
      6       2.3243      1.01865
      7       4.7405     -0.00000
      8       6.7309     -0.00000
      9       6.9268     -0.00000
     10      10.9872      0.00000
     11      11.0329      0.00000
     12      12.3352      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1062      1.00000
      2      -9.7971      1.00000
      3      -7.7371      1.00000
      4      -4.9569      1.00000
      5      -1.6446      1.00000
      6       2.3243      1.01865
      7       4.7405     -0.00000
      8       6.7309     -0.00000
      9       6.9268     -0.00000
     10      10.9872      0.00000
     11      11.0329      0.00000
     12      12.3352      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3618      1.00000
      2      -9.0518      1.00000
      3      -6.9863      1.00000
      4      -4.1947      1.00000
      5      -0.8991      1.00000
      6       3.0250     -0.01421
      7       5.3542     -0.00000
      8       7.2810     -0.00000
      9       7.4634     -0.00000
     10       8.5995      0.00000
     11       9.4416      0.00000
     12      11.1699      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3618      1.00000
      2      -9.0518      1.00000
      3      -6.9863      1.00000
      4      -4.1947      1.00000
      5      -0.8991      1.00000
      6       3.0250     -0.01421
      7       5.3542     -0.00000
      8       7.2810     -0.00000
      9       7.4634     -0.00000
     10       8.5995      0.00000
     11       9.4416      0.00000
     12      11.1699      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3618      1.00000
      2      -9.0518      1.00000
      3      -6.9863      1.00000
      4      -4.1947      1.00000
      5      -0.8991      1.00000
      6       3.0250     -0.01421
      7       5.3542     -0.00000
      8       7.2810     -0.00000
      9       7.4634     -0.00000
     10       8.5995      0.00000
     11       9.4416      0.00000
     12      11.1699      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1195      1.00000
      2      -7.8077      1.00000
      3      -5.7334      1.00000
      4      -2.9324      1.00000
      5       0.3193      1.00000
      6       3.8668     -0.00000
      7       4.7923     -0.00000
      8       5.8290     -0.00000
      9       6.4741     -0.00000
     10       7.6395     -0.00000
     11       8.3907      0.00000
     12       8.6736      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1195      1.00000
      2      -7.8077      1.00000
      3      -5.7334      1.00000
      4      -2.9324      1.00000
      5       0.3193      1.00000
      6       3.8668     -0.00000
      7       4.7923     -0.00000
      8       5.8290     -0.00000
      9       6.4741     -0.00000
     10       7.6395     -0.00000
     11       8.3907      0.00000
     12       8.6736      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1195      1.00000
      2      -7.8077      1.00000
      3      -5.7334      1.00000
      4      -2.9324      1.00000
      5       0.3193      1.00000
      6       3.8668     -0.00000
      7       4.7923     -0.00000
      8       5.8290     -0.00000
      9       6.4741     -0.00000
     10       7.6395     -0.00000
     11       8.3907      0.00000
     12       8.6737      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3748      1.00000
      2      -6.0615      1.00000
      3      -3.9793      1.00000
      4      -1.2251      1.00000
      5       0.7838      1.00000
      6       1.9791      1.00001
      7       2.5338      0.94167
      8       4.2772     -0.00000
      9       5.7939     -0.00000
     10       6.8506     -0.00000
     11       7.9056     -0.00000
     12       9.9354      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3748      1.00000
      2      -6.0615      1.00000
      3      -3.9793      1.00000
      4      -1.2251      1.00000
      5       0.7838      1.00000
      6       1.9791      1.00001
      7       2.5338      0.94167
      8       4.2772     -0.00000
      9       5.7939     -0.00000
     10       6.8506     -0.00000
     11       7.9056     -0.00000
     12       9.9809      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3748      1.00000
      2      -6.0615      1.00000
      3      -3.9793      1.00000
      4      -1.2251      1.00000
      5       0.7838      1.00000
      6       1.9791      1.00001
      7       2.5338      0.94167
      8       4.2772     -0.00000
      9       5.7939     -0.00000
     10       6.8506     -0.00000
     11       7.9056     -0.00000
     12      10.0770      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1217      1.00000
      2      -3.8176      1.00000
      3      -2.3770      1.00000
      4      -1.8380      1.00000
      5      -1.0106      1.00000
      6       0.9286      1.00000
      7       1.5269      1.00000
      8       3.8929     -0.00000
      9       4.2885     -0.00000
     10       6.7662     -0.00000
     11       7.6956     -0.00000
     12       9.8057      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1217      1.00000
      2      -3.8176      1.00000
      3      -2.3770      1.00000
      4      -1.8380      1.00000
      5      -1.0106      1.00000
      6       0.9286      1.00000
      7       1.5269      1.00000
      8       3.8929     -0.00000
      9       4.2885     -0.00000
     10       6.7662     -0.00000
     11       7.6956     -0.00000
     12       9.8057      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1217      1.00000
      2      -3.8176      1.00000
      3      -2.3770      1.00000
      4      -1.8380      1.00000
      5      -1.0106      1.00000
      6       0.9286      1.00000
      7       1.5269      1.00000
      8       3.8929     -0.00000
      9       4.2885     -0.00000
     10       6.7662     -0.00000
     11       7.6956     -0.00000
     12       9.8057      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6100      1.00000
      2      -9.3003      1.00000
      3      -7.2367      1.00000
      4      -4.4484      1.00000
      5      -1.1468      1.00000
      6       2.7977      0.05131
      7       5.1551     -0.00000
      8       7.1322     -0.00000
      9       7.3087     -0.00000
     10      10.4328      0.00000
     11      10.4506      0.00000
     12      11.1747      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.6100      1.00000
      2      -9.3003      1.00000
      3      -7.2367      1.00000
      4      -4.4484      1.00000
      5      -1.1468      1.00000
      6       2.7977      0.05130
      7       5.1551     -0.00000
      8       7.1322     -0.00000
      9       7.3087     -0.00000
     10      10.4329      0.00000
     11      10.4505      0.00000
     12      11.2498      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6100      1.00000
      2      -9.3003      1.00000
      3      -7.2367      1.00000
      4      -4.4484      1.00000
      5      -1.1468      1.00000
      6       2.7977      0.05131
      7       5.1551     -0.00000
      8       7.1322     -0.00000
      9       7.3087     -0.00000
     10      10.4328      0.00000
     11      10.4506      0.00000
     12      11.1816      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6169      1.00000
      2      -8.3058      1.00000
      3      -6.2351      1.00000
      4      -3.4359      1.00000
      5      -0.1609      1.00000
      6       3.6704     -0.00000
      7       5.8591     -0.00000
      8       6.6934     -0.00000
      9       7.7112     -0.00000
     10       7.9467     -0.00000
     11       8.2664      0.00000
     12       9.1347      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6169      1.00000
      2      -8.3058      1.00000
      3      -6.2351      1.00000
      4      -3.4359      1.00000
      5      -0.1609      1.00000
      6       3.6704     -0.00000
      7       5.8591     -0.00000
      8       6.6934     -0.00000
      9       7.7112     -0.00000
     10       7.9467     -0.00000
     11       8.2664      0.00000
     12       9.1346      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6169      1.00000
      2      -8.3058      1.00000
      3      -6.2351      1.00000
      4      -3.4359      1.00000
      5      -0.1609      1.00000
      6       3.6704     -0.00000
      7       5.8591     -0.00000
      8       6.6934     -0.00000
      9       7.7112     -0.00000
     10       7.9467     -0.00000
     11       8.2664      0.00000
     12       9.1347      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6169      1.00000
      2      -8.3058      1.00000
      3      -6.2351      1.00000
      4      -3.4359      1.00000
      5      -0.1609      1.00000
      6       3.6704     -0.00000
      7       5.8591     -0.00000
      8       6.6934     -0.00000
      9       7.7112     -0.00000
     10       7.9467     -0.00000
     11       8.2664      0.00000
     12       9.1347      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6169      1.00000
      2      -8.3058      1.00000
      3      -6.2351      1.00000
      4      -3.4359      1.00000
      5      -0.1609      1.00000
      6       3.6704     -0.00000
      7       5.8591     -0.00000
      8       6.6934     -0.00000
      9       7.7112     -0.00000
     10       7.9467     -0.00000
     11       8.2664      0.00000
     12       9.1347      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6169      1.00000
      2      -8.3058      1.00000
      3      -6.2351      1.00000
      4      -3.4359      1.00000
      5      -0.1609      1.00000
      6       3.6704     -0.00000
      7       5.8591     -0.00000
      8       6.6934     -0.00000
      9       7.7112     -0.00000
     10       7.9467     -0.00000
     11       8.2664      0.00000
     12       9.1347      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1239      1.00000
      2      -6.8110      1.00000
      3      -4.7312      1.00000
      4      -1.9368      1.00000
      5       1.2215      1.00000
      6       2.8747     -0.02973
      7       4.1265     -0.00000
      8       5.2153     -0.00000
      9       6.0536     -0.00000
     10       7.2253     -0.00000
     11       7.8459     -0.00000
     12       8.4677      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1239      1.00000
      2      -6.8110      1.00000
      3      -4.7312      1.00000
      4      -1.9368      1.00000
      5       1.2215      1.00000
      6       2.8747     -0.02973
      7       4.1265     -0.00000
      8       5.2153     -0.00000
      9       6.0536     -0.00000
     10       7.2253     -0.00000
     11       7.8459     -0.00000
     12       8.4677      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1239      1.00000
      2      -6.8110      1.00000
      3      -4.7312      1.00000
      4      -1.9368      1.00000
      5       1.2215      1.00000
      6       2.8747     -0.02973
      7       4.1265     -0.00000
      8       5.2153     -0.00000
      9       6.0536     -0.00000
     10       7.2253     -0.00000
     11       7.8459     -0.00000
     12       8.4677      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1239      1.00000
      2      -6.8110      1.00000
      3      -4.7312      1.00000
      4      -1.9368      1.00000
      5       1.2215      1.00000
      6       2.8747     -0.02973
      7       4.1265     -0.00000
      8       5.2153     -0.00000
      9       6.0536     -0.00000
     10       7.2253     -0.00000
     11       7.8459     -0.00000
     12       8.4677      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1239      1.00000
      2      -6.8110      1.00000
      3      -4.7312      1.00000
      4      -1.9368      1.00000
      5       1.2215      1.00000
      6       2.8747     -0.02973
      7       4.1265     -0.00000
      8       5.2153     -0.00000
      9       6.0536     -0.00000
     10       7.2253     -0.00000
     11       7.8459     -0.00000
     12       8.4677      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1239      1.00000
      2      -6.8110      1.00000
      3      -4.7312      1.00000
      4      -1.9368      1.00000
      5       1.2215      1.00000
      6       2.8747     -0.02973
      7       4.1265     -0.00000
      8       5.2153     -0.00000
      9       6.0536     -0.00000
     10       7.2253     -0.00000
     11       7.8459     -0.00000
     12       8.4677      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1253      1.00000
      2      -4.8140      1.00000
      3      -2.7409      1.00000
      4      -0.7414      1.00000
      5      -0.0466      1.00000
      6       1.0006      1.00000
      7       2.8339     -0.00138
      8       3.4029     -0.00000
      9       5.4043     -0.00000
     10       6.6718     -0.00000
     11       7.3413     -0.00000
     12       8.2895      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1253      1.00000
      2      -4.8140      1.00000
      3      -2.7409      1.00000
      4      -0.7414      1.00000
      5      -0.0466      1.00000
      6       1.0006      1.00000
      7       2.8339     -0.00138
      8       3.4029     -0.00000
      9       5.4043     -0.00000
     10       6.6718     -0.00000
     11       7.3413     -0.00000
     12       8.2895      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1253      1.00000
      2      -4.8140      1.00000
      3      -2.7409      1.00000
      4      -0.7414      1.00000
      5      -0.0466      1.00000
      6       1.0006      1.00000
      7       2.8339     -0.00138
      8       3.4029     -0.00000
      9       5.4043     -0.00000
     10       6.6718     -0.00000
     11       7.3413     -0.00000
     12       8.2895      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1253      1.00000
      2      -4.8140      1.00000
      3      -2.7409      1.00000
      4      -0.7414      1.00000
      5      -0.0466      1.00000
      6       1.0006      1.00000
      7       2.8339     -0.00138
      8       3.4029     -0.00000
      9       5.4043     -0.00000
     10       6.6718     -0.00000
     11       7.3413     -0.00000
     12       8.2895      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1253      1.00000
      2      -4.8140      1.00000
      3      -2.7409      1.00000
      4      -0.7414      1.00000
      5      -0.0466      1.00000
      6       1.0006      1.00000
      7       2.8339     -0.00138
      8       3.4029     -0.00000
      9       5.4043     -0.00000
     10       6.6718     -0.00000
     11       7.3413     -0.00000
     12       8.2895      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1253      1.00000
      2      -4.8140      1.00000
      3      -2.7409      1.00000
      4      -0.7414      1.00000
      5      -0.0466      1.00000
      6       1.0006      1.00000
      7       2.8339     -0.00138
      8       3.4029     -0.00000
      9       5.4043     -0.00000
     10       6.6718     -0.00000
     11       7.3413     -0.00000
     12       8.2895      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6535      1.00000
      2      -3.5875      1.00000
      3      -2.3944      1.00000
      4      -2.3040      1.00000
      5      -0.5707      1.00000
      6       0.2739      1.00000
      7       2.5109      0.98085
      8       2.8999     -0.03513
      9       5.3698     -0.00000
     10       5.8675     -0.00000
     11       6.9733     -0.00000
     12       8.1008     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6535      1.00000
      2      -3.5875      1.00000
      3      -2.3944      1.00000
      4      -2.3040      1.00000
      5      -0.5707      1.00000
      6       0.2739      1.00000
      7       2.5109      0.98085
      8       2.8999     -0.03513
      9       5.3698     -0.00000
     10       5.8675     -0.00000
     11       6.9733     -0.00000
     12       8.1008     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6535      1.00000
      2      -3.5875      1.00000
      3      -2.3944      1.00000
      4      -2.3040      1.00000
      5      -0.5707      1.00000
      6       0.2739      1.00000
      7       2.5109      0.98085
      8       2.8999     -0.03513
      9       5.3698     -0.00000
     10       5.8675     -0.00000
     11       6.9733     -0.00000
     12       8.1008     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3735      1.00000
      2      -7.0610      1.00000
      3      -4.9828      1.00000
      4      -2.1827      1.00000
      5       1.0361      1.00000
      6       4.4004     -0.00000
      7       5.0900     -0.00000
      8       5.6381     -0.00000
      9       6.3675     -0.00000
     10       6.5459     -0.00000
     11       7.1355     -0.00000
     12       8.0078     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3735      1.00000
      2      -7.0610      1.00000
      3      -4.9828      1.00000
      4      -2.1827      1.00000
      5       1.0361      1.00000
      6       4.4004     -0.00000
      7       5.0900     -0.00000
      8       5.6381     -0.00000
      9       6.3675     -0.00000
     10       6.5459     -0.00000
     11       7.1355     -0.00000
     12       8.0078     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3735      1.00000
      2      -7.0610      1.00000
      3      -4.9828      1.00000
      4      -2.1827      1.00000
      5       1.0361      1.00000
      6       4.4004     -0.00000
      7       5.0900     -0.00000
      8       5.6381     -0.00000
      9       6.3675     -0.00000
     10       6.5459     -0.00000
     11       7.1355     -0.00000
     12       8.0078     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6276      1.00000
      2      -5.3152      1.00000
      3      -3.2348      1.00000
      4      -0.5020      1.00000
      5       1.4924      1.00000
      6       2.6298      0.64226
      7       3.1988     -0.00051
      8       4.2403     -0.00000
      9       4.7952     -0.00000
     10       5.5619     -0.00000
     11       6.6522     -0.00000
     12       7.3705     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6276      1.00000
      2      -5.3152      1.00000
      3      -3.2348      1.00000
      4      -0.5020      1.00000
      5       1.4924      1.00000
      6       2.6298      0.64226
      7       3.1988     -0.00051
      8       4.2403     -0.00000
      9       4.7952     -0.00000
     10       5.5619     -0.00000
     11       6.6522     -0.00000
     12       7.3705     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6276      1.00000
      2      -5.3152      1.00000
      3      -3.2348      1.00000
      4      -0.5020      1.00000
      5       1.4924      1.00000
      6       2.6298      0.64225
      7       3.1988     -0.00051
      8       4.2403     -0.00000
      9       4.7952     -0.00000
     10       5.5619     -0.00000
     11       6.6522     -0.00000
     12       7.3705     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6276      1.00000
      2      -5.3152      1.00000
      3      -3.2348      1.00000
      4      -0.5020      1.00000
      5       1.4924      1.00000
      6       2.6298      0.64225
      7       3.1988     -0.00051
      8       4.2403     -0.00000
      9       4.7952     -0.00000
     10       5.5619     -0.00000
     11       6.6522     -0.00000
     12       7.3705     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6276      1.00000
      2      -5.3152      1.00000
      3      -3.2348      1.00000
      4      -0.5020      1.00000
      5       1.4924      1.00000
      6       2.6298      0.64226
      7       3.1988     -0.00051
      8       4.2403     -0.00000
      9       4.7952     -0.00000
     10       5.5619     -0.00000
     11       6.6522     -0.00000
     12       7.3705     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6276      1.00000
      2      -5.3152      1.00000
      3      -3.2348      1.00000
      4      -0.5020      1.00000
      5       1.4924      1.00000
      6       2.6298      0.64226
      7       3.1988     -0.00051
      8       4.2403     -0.00000
      9       4.7952     -0.00000
     10       5.5619     -0.00000
     11       6.6522     -0.00000
     12       7.3705     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3751      1.00000
      2      -3.0766      1.00000
      3      -1.6397      1.00000
      4      -1.1183      1.00000
      5      -0.2837      1.00000
      6       1.6225      1.00000
      7       2.1424      1.00070
      8       3.5464     -0.00000
      9       4.4678     -0.00000
     10       5.0866     -0.00000
     11       5.4806     -0.00000
     12       7.0963     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3751      1.00000
      2      -3.0766      1.00000
      3      -1.6397      1.00000
      4      -1.1183      1.00000
      5      -0.2837      1.00000
      6       1.6225      1.00000
      7       2.1424      1.00070
      8       3.5464     -0.00000
      9       4.4678     -0.00000
     10       5.0866     -0.00000
     11       5.4806     -0.00000
     12       7.0963     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3751      1.00000
      2      -3.0766      1.00000
      3      -1.6397      1.00000
      4      -1.1183      1.00000
      5      -0.2837      1.00000
      6       1.6225      1.00000
      7       2.1424      1.00070
      8       3.5464     -0.00000
      9       4.4678     -0.00000
     10       5.0866     -0.00000
     11       5.4806     -0.00000
     12       7.0963     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3751      1.00000
      2      -3.0766      1.00000
      3      -1.6397      1.00000
      4      -1.1183      1.00000
      5      -0.2837      1.00000
      6       1.6225      1.00000
      7       2.1424      1.00070
      8       3.5464     -0.00000
      9       4.4678     -0.00000
     10       5.0866     -0.00000
     11       5.4806     -0.00000
     12       7.0963     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3751      1.00000
      2      -3.0766      1.00000
      3      -1.6397      1.00000
      4      -1.1183      1.00000
      5      -0.2837      1.00000
      6       1.6225      1.00000
      7       2.1424      1.00070
      8       3.5464     -0.00000
      9       4.4678     -0.00000
     10       5.0866     -0.00000
     11       5.4806     -0.00000
     12       7.0963     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3751      1.00000
      2      -3.0766      1.00000
      3      -1.6397      1.00000
      4      -1.1182      1.00000
      5      -0.2837      1.00000
      6       1.6225      1.00000
      7       2.1424      1.00070
      8       3.5464     -0.00000
      9       4.4678     -0.00000
     10       5.0866     -0.00000
     11       5.4806     -0.00000
     12       7.0963     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6272      1.00000
      2      -3.3245      1.00000
      3      -1.2807      1.00000
      4       0.6655      1.00000
      5       0.7417      1.00000
      6       1.3283      1.00000
      7       2.1323      1.00056
      8       2.5765      0.83360
      9       4.0048     -0.00000
     10       4.7278     -0.00000
     11       4.9303     -0.00000
     12       6.8630     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6272      1.00000
      2      -3.3245      1.00000
      3      -1.2807      1.00000
      4       0.6655      1.00000
      5       0.7417      1.00000
      6       1.3283      1.00000
      7       2.1323      1.00056
      8       2.5765      0.83360
      9       4.0048     -0.00000
     10       4.7278     -0.00000
     11       4.9303     -0.00000
     12       6.8638     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6272      1.00000
      2      -3.3245      1.00000
      3      -1.2807      1.00000
      4       0.6655      1.00000
      5       0.7417      1.00000
      6       1.3283      1.00000
      7       2.1323      1.00056
      8       2.5765      0.83360
      9       4.0048     -0.00000
     10       4.7278     -0.00000
     11       4.9303     -0.00000
     12       6.8651     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1716      1.00000
      2      -2.0924      1.00000
      3      -0.9140      1.00000
      4      -0.8687      1.00000
      5       0.5512      1.00000
      6       0.7469      1.00000
      7       1.6313      1.00000
      8       1.8384      1.00000
      9       3.9923     -0.00000
     10       4.3203     -0.00000
     11       4.7119     -0.00000
     12       6.7783     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1716      1.00000
      2      -2.0924      1.00000
      3      -0.9140      1.00000
      4      -0.8686      1.00000
      5       0.5512      1.00000
      6       0.7469      1.00000
      7       1.6313      1.00000
      8       1.8384      1.00000
      9       3.9923     -0.00000
     10       4.3203     -0.00000
     11       4.7119     -0.00000
     12       6.7783     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1716      1.00000
      2      -2.0924      1.00000
      3      -0.9140      1.00000
      4      -0.8686      1.00000
      5       0.5512      1.00000
      6       0.7469      1.00000
      7       1.6313      1.00000
      8       1.8384      1.00000
      9       3.9923     -0.00000
     10       4.3203     -0.00000
     11       4.7119     -0.00000
     12       6.7783     -0.00000
 Fermi energy:         2.6642895020

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3542      1.00000
      2     -10.0454      1.00000
      3      -7.9873      1.00000
      4      -5.2117      1.00000
      5      -1.8946      1.00000
      6       2.0790      1.00014
      7       4.5295     -0.00000
      8       6.5248     -0.00000
      9       6.7263     -0.00000
     10      10.8491      0.00000
     11      10.8609      0.00000
     12      15.5603      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.1062      1.00000
      2      -9.7971      1.00000
      3      -7.7371      1.00000
      4      -4.9569      1.00000
      5      -1.6446      1.00000
      6       2.3243      1.01865
      7       4.7405     -0.00000
      8       6.7309     -0.00000
      9       6.9268     -0.00000
     10      10.9872      0.00000
     11      11.0329      0.00000
     12      12.3352      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1062      1.00000
      2      -9.7971      1.00000
      3      -7.7371      1.00000
      4      -4.9569      1.00000
      5      -1.6446      1.00000
      6       2.3243      1.01865
      7       4.7405     -0.00000
      8       6.7309     -0.00000
      9       6.9268     -0.00000
     10      10.9872      0.00000
     11      11.0329      0.00000
     12      12.3352      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.1062      1.00000
      2      -9.7971      1.00000
      3      -7.7371      1.00000
      4      -4.9569      1.00000
      5      -1.6446      1.00000
      6       2.3243      1.01865
      7       4.7405     -0.00000
      8       6.7309     -0.00000
      9       6.9268     -0.00000
     10      10.9872      0.00000
     11      11.0329      0.00000
     12      12.3352      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3618      1.00000
      2      -9.0518      1.00000
      3      -6.9863      1.00000
      4      -4.1947      1.00000
      5      -0.8991      1.00000
      6       3.0250     -0.01421
      7       5.3542     -0.00000
      8       7.2810     -0.00000
      9       7.4634     -0.00000
     10       8.5995      0.00000
     11       9.4417      0.00000
     12      11.1699      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3618      1.00000
      2      -9.0518      1.00000
      3      -6.9863      1.00000
      4      -4.1947      1.00000
      5      -0.8991      1.00000
      6       3.0250     -0.01421
      7       5.3542     -0.00000
      8       7.2810     -0.00000
      9       7.4634     -0.00000
     10       8.5995      0.00000
     11       9.4417      0.00000
     12      11.1699      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3618      1.00000
      2      -9.0518      1.00000
      3      -6.9863      1.00000
      4      -4.1947      1.00000
      5      -0.8991      1.00000
      6       3.0250     -0.01421
      7       5.3542     -0.00000
      8       7.2810     -0.00000
      9       7.4634     -0.00000
     10       8.5995      0.00000
     11       9.4417      0.00000
     12      11.1699      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1195      1.00000
      2      -7.8077      1.00000
      3      -5.7334      1.00000
      4      -2.9324      1.00000
      5       0.3193      1.00000
      6       3.8668     -0.00000
      7       4.7923     -0.00000
      8       5.8290     -0.00000
      9       6.4741     -0.00000
     10       7.6395     -0.00000
     11       8.3907      0.00000
     12       8.6734      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1195      1.00000
      2      -7.8077      1.00000
      3      -5.7334      1.00000
      4      -2.9324      1.00000
      5       0.3193      1.00000
      6       3.8668     -0.00000
      7       4.7923     -0.00000
      8       5.8290     -0.00000
      9       6.4741     -0.00000
     10       7.6395     -0.00000
     11       8.3907      0.00000
     12       8.6734      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1195      1.00000
      2      -7.8077      1.00000
      3      -5.7334      1.00000
      4      -2.9324      1.00000
      5       0.3193      1.00000
      6       3.8668     -0.00000
      7       4.7923     -0.00000
      8       5.8290     -0.00000
      9       6.4741     -0.00000
     10       7.6395     -0.00000
     11       8.3907      0.00000
     12       8.6734      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3748      1.00000
      2      -6.0615      1.00000
      3      -3.9793      1.00000
      4      -1.2251      1.00000
      5       0.7838      1.00000
      6       1.9791      1.00001
      7       2.5338      0.94167
      8       4.2772     -0.00000
      9       5.7939     -0.00000
     10       6.8506     -0.00000
     11       7.9056     -0.00000
     12       9.7064      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3748      1.00000
      2      -6.0615      1.00000
      3      -3.9793      1.00000
      4      -1.2251      1.00000
      5       0.7838      1.00000
      6       1.9791      1.00001
      7       2.5338      0.94167
      8       4.2772     -0.00000
      9       5.7939     -0.00000
     10       6.8506     -0.00000
     11       7.9056     -0.00000
     12       9.9326      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3748      1.00000
      2      -6.0615      1.00000
      3      -3.9793      1.00000
      4      -1.2251      1.00000
      5       0.7838      1.00000
      6       1.9791      1.00001
      7       2.5338      0.94167
      8       4.2772     -0.00000
      9       5.7939     -0.00000
     10       6.8506     -0.00000
     11       7.9056     -0.00000
     12       9.7964      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1217      1.00000
      2      -3.8176      1.00000
      3      -2.3770      1.00000
      4      -1.8380      1.00000
      5      -1.0106      1.00000
      6       0.9286      1.00000
      7       1.5269      1.00000
      8       3.8929     -0.00000
      9       4.2885     -0.00000
     10       6.7662     -0.00000
     11       7.6956     -0.00000
     12       9.8057      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1217      1.00000
      2      -3.8176      1.00000
      3      -2.3770      1.00000
      4      -1.8380      1.00000
      5      -1.0106      1.00000
      6       0.9286      1.00000
      7       1.5269      1.00000
      8       3.8929     -0.00000
      9       4.2885     -0.00000
     10       6.7662     -0.00000
     11       7.6956     -0.00000
     12       9.8057      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1217      1.00000
      2      -3.8176      1.00000
      3      -2.3770      1.00000
      4      -1.8380      1.00000
      5      -1.0106      1.00000
      6       0.9286      1.00000
      7       1.5269      1.00000
      8       3.8929     -0.00000
      9       4.2885     -0.00000
     10       6.7662     -0.00000
     11       7.6956     -0.00000
     12       9.8057      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6100      1.00000
      2      -9.3003      1.00000
      3      -7.2367      1.00000
      4      -4.4484      1.00000
      5      -1.1468      1.00000
      6       2.7977      0.05131
      7       5.1551     -0.00000
      8       7.1322     -0.00000
      9       7.3087     -0.00000
     10      10.4328      0.00000
     11      10.4506      0.00000
     12      11.1761      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.6100      1.00000
      2      -9.3003      1.00000
      3      -7.2367      1.00000
      4      -4.4484      1.00000
      5      -1.1468      1.00000
      6       2.7977      0.05131
      7       5.1551     -0.00000
      8       7.1322     -0.00000
      9       7.3087     -0.00000
     10      10.4328      0.00000
     11      10.4506      0.00000
     12      11.1749      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.6100      1.00000
      2      -9.3003      1.00000
      3      -7.2367      1.00000
      4      -4.4484      1.00000
      5      -1.1468      1.00000
      6       2.7977      0.05131
      7       5.1551     -0.00000
      8       7.1322     -0.00000
      9       7.3087     -0.00000
     10      10.4328      0.00000
     11      10.4506      0.00000
     12      11.1807      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6169      1.00000
      2      -8.3058      1.00000
      3      -6.2351      1.00000
      4      -3.4359      1.00000
      5      -0.1609      1.00000
      6       3.6704     -0.00000
      7       5.8591     -0.00000
      8       6.6934     -0.00000
      9       7.7112     -0.00000
     10       7.9467     -0.00000
     11       8.2662      0.00000
     12       9.1229      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6169      1.00000
      2      -8.3058      1.00000
      3      -6.2351      1.00000
      4      -3.4359      1.00000
      5      -0.1609      1.00000
      6       3.6704     -0.00000
      7       5.8591     -0.00000
      8       6.6934     -0.00000
      9       7.7112     -0.00000
     10       7.9467     -0.00000
     11       8.2662      0.00000
     12       9.1248      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6169      1.00000
      2      -8.3058      1.00000
      3      -6.2351      1.00000
      4      -3.4359      1.00000
      5      -0.1609      1.00000
      6       3.6704     -0.00000
      7       5.8591     -0.00000
      8       6.6934     -0.00000
      9       7.7112     -0.00000
     10       7.9467     -0.00000
     11       8.2662      0.00000
     12       9.1239      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6169      1.00000
      2      -8.3058      1.00000
      3      -6.2351      1.00000
      4      -3.4359      1.00000
      5      -0.1609      1.00000
      6       3.6704     -0.00000
      7       5.8591     -0.00000
      8       6.6934     -0.00000
      9       7.7112     -0.00000
     10       7.9467     -0.00000
     11       8.2662      0.00000
     12       9.1229      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6169      1.00000
      2      -8.3058      1.00000
      3      -6.2351      1.00000
      4      -3.4359      1.00000
      5      -0.1609      1.00000
      6       3.6704     -0.00000
      7       5.8591     -0.00000
      8       6.6934     -0.00000
      9       7.7112     -0.00000
     10       7.9467     -0.00000
     11       8.2662      0.00000
     12       9.1225      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6169      1.00000
      2      -8.3058      1.00000
      3      -6.2351      1.00000
      4      -3.4359      1.00000
      5      -0.1609      1.00000
      6       3.6704     -0.00000
      7       5.8591     -0.00000
      8       6.6934     -0.00000
      9       7.7112     -0.00000
     10       7.9467     -0.00000
     11       8.2662      0.00000
     12       9.1232      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1239      1.00000
      2      -6.8110      1.00000
      3      -4.7312      1.00000
      4      -1.9368      1.00000
      5       1.2215      1.00000
      6       2.8747     -0.02973
      7       4.1265     -0.00000
      8       5.2153     -0.00000
      9       6.0536     -0.00000
     10       7.2253     -0.00000
     11       7.8459     -0.00000
     12       8.4677      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1239      1.00000
      2      -6.8110      1.00000
      3      -4.7312      1.00000
      4      -1.9368      1.00000
      5       1.2215      1.00000
      6       2.8747     -0.02973
      7       4.1265     -0.00000
      8       5.2153     -0.00000
      9       6.0536     -0.00000
     10       7.2253     -0.00000
     11       7.8459     -0.00000
     12       8.4677      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1239      1.00000
      2      -6.8110      1.00000
      3      -4.7312      1.00000
      4      -1.9368      1.00000
      5       1.2215      1.00000
      6       2.8747     -0.02973
      7       4.1265     -0.00000
      8       5.2153     -0.00000
      9       6.0536     -0.00000
     10       7.2253     -0.00000
     11       7.8459     -0.00000
     12       8.4677      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1239      1.00000
      2      -6.8110      1.00000
      3      -4.7312      1.00000
      4      -1.9368      1.00000
      5       1.2215      1.00000
      6       2.8747     -0.02973
      7       4.1265     -0.00000
      8       5.2153     -0.00000
      9       6.0536     -0.00000
     10       7.2253     -0.00000
     11       7.8459     -0.00000
     12       8.4677      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1239      1.00000
      2      -6.8110      1.00000
      3      -4.7312      1.00000
      4      -1.9368      1.00000
      5       1.2215      1.00000
      6       2.8747     -0.02973
      7       4.1265     -0.00000
      8       5.2153     -0.00000
      9       6.0536     -0.00000
     10       7.2253     -0.00000
     11       7.8459     -0.00000
     12       8.4677      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1239      1.00000
      2      -6.8110      1.00000
      3      -4.7312      1.00000
      4      -1.9368      1.00000
      5       1.2215      1.00000
      6       2.8747     -0.02973
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      8       5.2153     -0.00000
      9       6.0536     -0.00000
     10       7.2253     -0.00000
     11       7.8459     -0.00000
     12       8.4677      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1253      1.00000
      2      -4.8140      1.00000
      3      -2.7409      1.00000
      4      -0.7414      1.00000
      5      -0.0466      1.00000
      6       1.0006      1.00000
      7       2.8339     -0.00137
      8       3.4029     -0.00000
      9       5.4043     -0.00000
     10       6.6718     -0.00000
     11       7.3413     -0.00000
     12       8.2893      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1253      1.00000
      2      -4.8140      1.00000
      3      -2.7409      1.00000
      4      -0.7414      1.00000
      5      -0.0466      1.00000
      6       1.0006      1.00000
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      8       3.4029     -0.00000
      9       5.4043     -0.00000
     10       6.6718     -0.00000
     11       7.3413     -0.00000
     12       8.2893      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1253      1.00000
      2      -4.8140      1.00000
      3      -2.7409      1.00000
      4      -0.7414      1.00000
      5      -0.0466      1.00000
      6       1.0006      1.00000
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      8       3.4029     -0.00000
      9       5.4043     -0.00000
     10       6.6718     -0.00000
     11       7.3413     -0.00000
     12       8.2893      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1253      1.00000
      2      -4.8140      1.00000
      3      -2.7409      1.00000
      4      -0.7414      1.00000
      5      -0.0466      1.00000
      6       1.0006      1.00000
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      8       3.4029     -0.00000
      9       5.4043     -0.00000
     10       6.6718     -0.00000
     11       7.3413     -0.00000
     12       8.2893      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1253      1.00000
      2      -4.8140      1.00000
      3      -2.7409      1.00000
      4      -0.7414      1.00000
      5      -0.0466      1.00000
      6       1.0006      1.00000
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      8       3.4029     -0.00000
      9       5.4043     -0.00000
     10       6.6718     -0.00000
     11       7.3413     -0.00000
     12       8.2893      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1253      1.00000
      2      -4.8140      1.00000
      3      -2.7409      1.00000
      4      -0.7414      1.00000
      5      -0.0466      1.00000
      6       1.0006      1.00000
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      8       3.4029     -0.00000
      9       5.4043     -0.00000
     10       6.6718     -0.00000
     11       7.3413     -0.00000
     12       8.2893      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6535      1.00000
      2      -3.5875      1.00000
      3      -2.3944      1.00000
      4      -2.3040      1.00000
      5      -0.5707      1.00000
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      7       2.5109      0.98085
      8       2.8999     -0.03513
      9       5.3698     -0.00000
     10       5.8675     -0.00000
     11       6.9733     -0.00000
     12       8.1008     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6535      1.00000
      2      -3.5875      1.00000
      3      -2.3944      1.00000
      4      -2.3040      1.00000
      5      -0.5707      1.00000
      6       0.2739      1.00000
      7       2.5109      0.98085
      8       2.8999     -0.03513
      9       5.3698     -0.00000
     10       5.8675     -0.00000
     11       6.9733     -0.00000
     12       8.1008     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6535      1.00000
      2      -3.5875      1.00000
      3      -2.3944      1.00000
      4      -2.3040      1.00000
      5      -0.5708      1.00000
      6       0.2739      1.00000
      7       2.5109      0.98085
      8       2.8999     -0.03513
      9       5.3698     -0.00000
     10       5.8675     -0.00000
     11       6.9733     -0.00000
     12       8.1008     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3735      1.00000
      2      -7.0610      1.00000
      3      -4.9828      1.00000
      4      -2.1827      1.00000
      5       1.0361      1.00000
      6       4.4004     -0.00000
      7       5.0900     -0.00000
      8       5.6381     -0.00000
      9       6.3675     -0.00000
     10       6.5459     -0.00000
     11       7.1355     -0.00000
     12       8.0078     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3735      1.00000
      2      -7.0610      1.00000
      3      -4.9828      1.00000
      4      -2.1827      1.00000
      5       1.0361      1.00000
      6       4.4004     -0.00000
      7       5.0900     -0.00000
      8       5.6381     -0.00000
      9       6.3675     -0.00000
     10       6.5459     -0.00000
     11       7.1355     -0.00000
     12       8.0078     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3735      1.00000
      2      -7.0610      1.00000
      3      -4.9828      1.00000
      4      -2.1827      1.00000
      5       1.0361      1.00000
      6       4.4004     -0.00000
      7       5.0900     -0.00000
      8       5.6381     -0.00000
      9       6.3675     -0.00000
     10       6.5459     -0.00000
     11       7.1355     -0.00000
     12       8.0078     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6276      1.00000
      2      -5.3152      1.00000
      3      -3.2348      1.00000
      4      -0.5020      1.00000
      5       1.4924      1.00000
      6       2.6298      0.64226
      7       3.1988     -0.00051
      8       4.2403     -0.00000
      9       4.7952     -0.00000
     10       5.5619     -0.00000
     11       6.6522     -0.00000
     12       7.3705     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6276      1.00000
      2      -5.3152      1.00000
      3      -3.2348      1.00000
      4      -0.5020      1.00000
      5       1.4924      1.00000
      6       2.6298      0.64226
      7       3.1988     -0.00051
      8       4.2403     -0.00000
      9       4.7952     -0.00000
     10       5.5619     -0.00000
     11       6.6522     -0.00000
     12       7.3705     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6276      1.00000
      2      -5.3152      1.00000
      3      -3.2348      1.00000
      4      -0.5020      1.00000
      5       1.4924      1.00000
      6       2.6298      0.64226
      7       3.1988     -0.00051
      8       4.2403     -0.00000
      9       4.7952     -0.00000
     10       5.5619     -0.00000
     11       6.6522     -0.00000
     12       7.3705     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6276      1.00000
      2      -5.3152      1.00000
      3      -3.2348      1.00000
      4      -0.5020      1.00000
      5       1.4924      1.00000
      6       2.6298      0.64225
      7       3.1988     -0.00051
      8       4.2403     -0.00000
      9       4.7952     -0.00000
     10       5.5619     -0.00000
     11       6.6522     -0.00000
     12       7.3705     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6276      1.00000
      2      -5.3152      1.00000
      3      -3.2348      1.00000
      4      -0.5020      1.00000
      5       1.4924      1.00000
      6       2.6298      0.64225
      7       3.1988     -0.00051
      8       4.2403     -0.00000
      9       4.7952     -0.00000
     10       5.5619     -0.00000
     11       6.6522     -0.00000
     12       7.3705     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6276      1.00000
      2      -5.3152      1.00000
      3      -3.2348      1.00000
      4      -0.5020      1.00000
      5       1.4924      1.00000
      6       2.6298      0.64226
      7       3.1988     -0.00051
      8       4.2403     -0.00000
      9       4.7952     -0.00000
     10       5.5619     -0.00000
     11       6.6522     -0.00000
     12       7.3705     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3751      1.00000
      2      -3.0766      1.00000
      3      -1.6397      1.00000
      4      -1.1183      1.00000
      5      -0.2837      1.00000
      6       1.6225      1.00000
      7       2.1424      1.00070
      8       3.5464     -0.00000
      9       4.4678     -0.00000
     10       5.0866     -0.00000
     11       5.4806     -0.00000
     12       7.0963     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3751      1.00000
      2      -3.0766      1.00000
      3      -1.6397      1.00000
      4      -1.1183      1.00000
      5      -0.2837      1.00000
      6       1.6225      1.00000
      7       2.1424      1.00070
      8       3.5464     -0.00000
      9       4.4678     -0.00000
     10       5.0866     -0.00000
     11       5.4806     -0.00000
     12       7.0963     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3751      1.00000
      2      -3.0766      1.00000
      3      -1.6397      1.00000
      4      -1.1183      1.00000
      5      -0.2837      1.00000
      6       1.6225      1.00000
      7       2.1424      1.00070
      8       3.5464     -0.00000
      9       4.4678     -0.00000
     10       5.0866     -0.00000
     11       5.4806     -0.00000
     12       7.0963     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3751      1.00000
      2      -3.0766      1.00000
      3      -1.6397      1.00000
      4      -1.1183      1.00000
      5      -0.2837      1.00000
      6       1.6225      1.00000
      7       2.1424      1.00070
      8       3.5464     -0.00000
      9       4.4678     -0.00000
     10       5.0866     -0.00000
     11       5.4806     -0.00000
     12       7.0963     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3751      1.00000
      2      -3.0766      1.00000
      3      -1.6397      1.00000
      4      -1.1183      1.00000
      5      -0.2837      1.00000
      6       1.6225      1.00000
      7       2.1424      1.00070
      8       3.5464     -0.00000
      9       4.4678     -0.00000
     10       5.0866     -0.00000
     11       5.4806     -0.00000
     12       7.0963     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3751      1.00000
      2      -3.0766      1.00000
      3      -1.6397      1.00000
      4      -1.1183      1.00000
      5      -0.2837      1.00000
      6       1.6225      1.00000
      7       2.1424      1.00070
      8       3.5464     -0.00000
      9       4.4678     -0.00000
     10       5.0866     -0.00000
     11       5.4806     -0.00000
     12       7.0963     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6272      1.00000
      2      -3.3245      1.00000
      3      -1.2807      1.00000
      4       0.6655      1.00000
      5       0.7417      1.00000
      6       1.3283      1.00000
      7       2.1323      1.00056
      8       2.5765      0.83360
      9       4.0048     -0.00000
     10       4.7278     -0.00000
     11       4.9303     -0.00000
     12       6.8635     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6272      1.00000
      2      -3.3245      1.00000
      3      -1.2807      1.00000
      4       0.6655      1.00000
      5       0.7417      1.00000
      6       1.3283      1.00000
      7       2.1323      1.00056
      8       2.5765      0.83360
      9       4.0048     -0.00000
     10       4.7278     -0.00000
     11       4.9303     -0.00000
     12       6.8629     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6272      1.00000
      2      -3.3245      1.00000
      3      -1.2807      1.00000
      4       0.6655      1.00000
      5       0.7417      1.00000
      6       1.3283      1.00000
      7       2.1323      1.00056
      8       2.5765      0.83360
      9       4.0048     -0.00000
     10       4.7278     -0.00000
     11       4.9303     -0.00000
     12       6.8629     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1716      1.00000
      2      -2.0924      1.00000
      3      -0.9140      1.00000
      4      -0.8686      1.00000
      5       0.5512      1.00000
      6       0.7469      1.00000
      7       1.6313      1.00000
      8       1.8384      1.00000
      9       3.9923     -0.00000
     10       4.3203     -0.00000
     11       4.7119     -0.00000
     12       6.7783     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1716      1.00000
      2      -2.0924      1.00000
      3      -0.9140      1.00000
      4      -0.8686      1.00000
      5       0.5512      1.00000
      6       0.7469      1.00000
      7       1.6313      1.00000
      8       1.8384      1.00000
      9       3.9923     -0.00000
     10       4.3203     -0.00000
     11       4.7119     -0.00000
     12       6.7783     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1716      1.00000
      2      -2.0924      1.00000
      3      -0.9140      1.00000
      4      -0.8686      1.00000
      5       0.5512      1.00000
      6       0.7469      1.00000
      7       1.6313      1.00000
      8       1.8384      1.00000
      9       3.9923     -0.00000
     10       4.3203     -0.00000
     11       4.7119     -0.00000
     12       6.7783     -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
  8.084  13.800   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.800  23.552   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880   0.000   0.000   5.469   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.472  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
  0.000   0.000   5.469   0.000   0.000  15.776   0.000   0.000
 -0.006  -0.010   0.000   5.472  -0.000   0.000  15.784  -0.000
  0.000   0.000   0.000  -0.000   5.469   0.000  -0.000  15.776
 pseudopotential strength for first ion, spin component:           2
  8.084  13.800  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.800  23.552  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.469   0.000   0.000
 -0.002  -0.003   0.000   1.881  -0.000   0.000   5.472  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
 -0.000  -0.000   5.469   0.000   0.000  15.776   0.000   0.000
 -0.006  -0.010   0.000   5.472  -0.000   0.000  15.784  -0.000
  0.000   0.000   0.000  -0.000   5.469   0.000  -0.000  15.776
 total augmentation occupancy for first ion, spin component:           1
117.835 -62.923  -0.000  -0.313   0.000   0.000   0.012  -0.000
-62.923  33.601   0.000   0.157  -0.000  -0.000  -0.005   0.000
 -0.000   0.000   2.092  -0.000  -0.000  -0.325   0.000   0.000
 -0.313   0.157  -0.000   1.653  -0.000   0.000  -0.254   0.000
  0.000  -0.000  -0.000  -0.000   2.092   0.000   0.000  -0.325
  0.000  -0.000  -0.325   0.000   0.000   0.050  -0.000  -0.000
  0.012  -0.005   0.000  -0.254   0.000  -0.000   0.039  -0.000
 -0.000   0.000   0.000   0.000  -0.325  -0.000  -0.000   0.050
 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      0.0007: real time      0.0008
    FORHF :  cpu time    101.0718: real time    101.4526
    FORNL :  cpu time      0.0456: real time      0.0458
    FORCOR:  cpu time      1.1434: real time      1.1459
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.148E-05 0.167E-05 0.156E+03   0.485E-13 0.250E-13 -.155E+03   -.230E-05 -.214E-05 -.969E+00
   0.792E-05 0.179E-05 0.510E+02   -.137E-12 -.783E-13 -.515E+02   -.780E-05 -.189E-05 0.520E+00
   -.397E-05 0.314E-05 -.513E+02   0.139E-12 0.807E-13 0.518E+02   0.408E-05 -.363E-05 -.472E+00
   -.354E-05 0.707E-05 -.155E+03   -.460E-13 -.280E-13 0.154E+03   0.314E-05 -.745E-05 0.918E+00
 -----------------------------------------------------------------------------------------------
   0.350E-05 0.153E-04 -.280E-02   0.416E-14 -.674E-15 0.000E+00   -.289E-05 -.151E-04 -.307E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000001     -0.000000     -0.049596
      1.42873      0.82488      2.32793         0.000000      0.000000      0.022992
      2.85746      1.64976      4.67302         0.000001      0.000000      0.010312
      0.00000      0.00000      7.01099        -0.000000      0.000000      0.016292
 -----------------------------------------------------------------------------------
    total drift:                                0.000001     -0.000000     -0.006371


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92898072 eV

  energy  without entropy=      -10.92843297  energy(sigma->0) =      -10.92879813
 
 d Force = 0.1056560E-03[ 0.898E-04, 0.121E-03]  d Energy = 0.1208447E-03-0.152E-04
 d Force = 0.5430243E+00[ 0.543E+00, 0.543E+00]  d Ewald  = 0.5430243E+00-0.132E-07


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


    POTLOK:  cpu time      1.1473: real time      1.1498


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000121  1 .order   -0.000106   -0.000121   -0.000090
  (g-gl).g = 0.584E-04      g.g   = 0.657E-04  gl.gl    = 0.127E-03
 g(Force)  = 0.657E-04   g(Stress)= 0.000E+00 ortho     = 0.732E-05
 gamma     =   0.45829
 trial     =   1.75831
 opt step  =   6.74701  (harmonic =   6.74701) maximal distance =0.01400787
 next E    =   -10.929093   (d E  =  -0.00023)


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


    WAVPRE:  cpu time      0.0031: real time      0.1980
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0308: real time      0.0309
    POTLOK:  cpu time      1.1474: real time      1.1499
    EDDIAG:  cpu time    137.7368: real time    138.2726
    CHARGE:  cpu time      0.0777: real time      0.0779
 writing wavefunctions
     LOOP+:  cpu time   1354.8982: real time   1360.4409


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


    POTLOK:  cpu time      0.3770: real time      0.3781
    SETDIJ:  cpu time      0.7672: real time      0.7685
    TRIAL :  cpu time    138.1952: real time    138.7227
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0779: real time      0.0782
    --------------------------------------------
      LOOP:  cpu time    139.4209: real time    140.0450

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2316330E-02  (-0.1618662E-02)
 number of electron      12.0000000 magnetization      -0.0000007
 augmentation part       -0.0024030 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       273.63660609
  -Hartree energ DENC   =      -505.80583550
  -exchange      EXHF   =        26.48095874
  -V(xc)+E(xc)   XCENC  =       -66.89657153
  PAW double counting   =     82693.68254890   -82612.92124260
  entropy T*S    EENTRO =        -0.00115294
  eigenvalues    EBANDS =       -34.01145743
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92665949 eV

  energy without entropy =      -10.92550656  energy(sigma->0) =      -10.92627518
  exchange ACFDT corr.  =        -0.00284542  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3785: real time      0.3802
    SETDIJ:  cpu time      0.7689: real time      0.7702
    TRIAL :  cpu time    138.1653: real time    138.6964
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0782: real time      0.0785
    --------------------------------------------
      LOOP:  cpu time    139.3933: real time    139.9277

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1198901E-02  (-0.9619103E-03)
 number of electron      12.0000000 magnetization      -0.0000008
 augmentation part       -0.0023918 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       273.63660609
  -Hartree energ DENC   =      -505.31298073
  -exchange      EXHF   =        26.47706998
  -V(xc)+E(xc)   XCENC  =       -66.89791951
  PAW double counting   =     82690.00333109   -82609.24187013
  entropy T*S    EENTRO =        -0.00121460
  eigenvalues    EBANDS =       -34.50037539
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92785840 eV

  energy without entropy =      -10.92664380  energy(sigma->0) =      -10.92745353
  exchange ACFDT corr.  =        -0.00287470  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3789: real time      0.3801
    SETDIJ:  cpu time      0.7679: real time      0.7692
    TRIAL :  cpu time    138.1276: real time    138.6506
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0779: real time      0.0782
    --------------------------------------------
      LOOP:  cpu time    139.3546: real time    139.8803

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6114312E-03  (-0.4127318E-03)
 number of electron      12.0000000 magnetization      -0.0000007
 augmentation part       -0.0023949 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       273.63660609
  -Hartree energ DENC   =      -504.95014699
  -exchange      EXHF   =        26.47368511
  -V(xc)+E(xc)   XCENC  =       -66.89909142
  PAW double counting   =     82687.74817167   -82606.98665835
  entropy T*S    EENTRO =        -0.00124935
  eigenvalues    EBANDS =       -34.85925449
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92846983 eV

  energy without entropy =      -10.92722048  energy(sigma->0) =      -10.92805338
  exchange ACFDT corr.  =        -0.00289588  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3791: real time      0.3803
    SETDIJ:  cpu time      0.7687: real time      0.7700
    TRIAL :  cpu time    137.6235: real time    138.1511
    CORREC:  cpu time      0.0019: real time      0.0020
    CHARGE:  cpu time      0.0779: real time      0.0782
    --------------------------------------------
      LOOP:  cpu time    138.8514: real time    139.3818

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2790436E-03  (-0.2580587E-03)
 number of electron      12.0000000 magnetization      -0.0000006
 augmentation part       -0.0024063 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       273.63660609
  -Hartree energ DENC   =      -504.93662894
  -exchange      EXHF   =        26.47278876
  -V(xc)+E(xc)   XCENC  =       -66.89942600
  PAW double counting   =     82686.72873508   -82605.96724755
  entropy T*S    EENTRO =        -0.00125132
  eigenvalues    EBANDS =       -34.87176011
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92874887 eV

  energy without entropy =      -10.92749755  energy(sigma->0) =      -10.92833176
  exchange ACFDT corr.  =        -0.00291722  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3804: real time      0.3816
    SETDIJ:  cpu time      0.7689: real time      0.7702
    TRIAL :  cpu time    137.6541: real time    138.1775
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0779: real time      0.0782
    --------------------------------------------
      LOOP:  cpu time    138.8835: real time    139.4097

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1852243E-03  (-0.1448139E-03)
 number of electron      12.0000000 magnetization      -0.0000005
 augmentation part       -0.0024163 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       273.63660609
  -Hartree energ DENC   =      -505.08889797
  -exchange      EXHF   =        26.47357326
  -V(xc)+E(xc)   XCENC  =       -66.89918940
  PAW double counting   =     82688.42608477   -82607.66477218
  entropy T*S    EENTRO =        -0.00123305
  eigenvalues    EBANDS =       -34.72052050
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92893409 eV

  energy without entropy =      -10.92770104  energy(sigma->0) =      -10.92852308
  exchange ACFDT corr.  =        -0.00292195  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time      0.3790: real time      0.3802
    SETDIJ:  cpu time      0.7679: real time      0.7692
    TRIAL :  cpu time    138.1500: real time    138.6769
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0777: real time      0.0780
    --------------------------------------------
      LOOP:  cpu time    139.3767: real time    139.9064

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1025020E-03  (-0.7579649E-04)
 number of electron      12.0000000 magnetization      -0.0000003
 augmentation part       -0.0024208 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       273.63660609
  -Hartree energ DENC   =      -505.19692759
  -exchange      EXHF   =        26.47459019
  -V(xc)+E(xc)   XCENC  =       -66.89886016
  PAW double counting   =     82694.06194763   -82613.30072755
  entropy T*S    EENTRO =        -0.00121131
  eigenvalues    EBANDS =       -34.61386531
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92903660 eV

  energy without entropy =      -10.92782529  energy(sigma->0) =      -10.92863283
  exchange ACFDT corr.  =        -0.00291309  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3791: real time      0.3803
    SETDIJ:  cpu time      0.7681: real time      0.7695
    TRIAL :  cpu time    137.9836: real time    138.5126
    CORREC:  cpu time      0.0019: real time      0.0020
    CHARGE:  cpu time      0.0778: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    139.2110: real time    139.7428

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5459780E-04  (-0.3913720E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0024200 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       273.63660609
  -Hartree energ DENC   =      -505.20636639
  -exchange      EXHF   =        26.47513255
  -V(xc)+E(xc)   XCENC  =       -66.89868385
  PAW double counting   =     82702.78511216   -82622.02394581
  entropy T*S    EENTRO =        -0.00119775
  eigenvalues    EBANDS =       -34.60516778
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92909119 eV

  energy without entropy =      -10.92789345  energy(sigma->0) =      -10.92869195
  exchange ACFDT corr.  =        -0.00289981  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time      0.3792: real time      0.3804
    SETDIJ:  cpu time      0.7679: real time      0.7692
    TRIAL :  cpu time    137.9640: real time    138.4878
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0778: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    139.1912: real time    139.7177

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2736180E-04  (-0.2157678E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0024155 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       273.63660609
  -Hartree energ DENC   =      -505.17173106
  -exchange      EXHF   =        26.47522096
  -V(xc)+E(xc)   XCENC  =       -66.89865744
  PAW double counting   =     82713.43623684   -82632.67510195
  entropy T*S    EENTRO =        -0.00119493
  eigenvalues    EBANDS =       -34.63992741
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92911856 eV

  energy without entropy =      -10.92792363  energy(sigma->0) =      -10.92872025
  exchange ACFDT corr.  =        -0.00289061  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   9)  ---------------------------------------


    POTLOK:  cpu time      0.3800: real time      0.3811
    SETDIJ:  cpu time      0.7674: real time      0.7687
    TRIAL :  cpu time    137.8248: real time    138.3459
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0777: real time      0.0780
    --------------------------------------------
      LOOP:  cpu time    139.0521: real time    139.5758

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1709547E-04  (-0.1662290E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0024095 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       273.63660609
  -Hartree energ DENC   =      -505.15275600
  -exchange      EXHF   =        26.47511552
  -V(xc)+E(xc)   XCENC  =       -66.89869185
  PAW double counting   =     82724.70585761   -82643.94468977
  entropy T*S    EENTRO =        -0.00119890
  eigenvalues    EBANDS =       -34.65881547
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92913565 eV

  energy without entropy =      -10.92793675  energy(sigma->0) =      -10.92873602
  exchange ACFDT corr.  =        -0.00288841  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  10)  ---------------------------------------


    POTLOK:  cpu time      0.3783: real time      0.3794
    SETDIJ:  cpu time      0.7674: real time      0.7687
    TRIAL :  cpu time    137.8294: real time    138.3555
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0782: real time      0.0785
    --------------------------------------------
      LOOP:  cpu time    139.0555: real time    139.5843

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1294889E-04  (-0.8709280E-05)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0024042 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       273.63660609
  -Hartree energ DENC   =      -505.15975504
  -exchange      EXHF   =        26.47499071
  -V(xc)+E(xc)   XCENC  =       -66.89872950
  PAW double counting   =     82735.75689428   -82654.99570990
  entropy T*S    EENTRO =        -0.00120424
  eigenvalues    EBANDS =       -34.65167950
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92914860 eV

  energy without entropy =      -10.92794436  energy(sigma->0) =      -10.92874719
  exchange ACFDT corr.  =        -0.00289095  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(  11)  ---------------------------------------


    POTLOK:  cpu time      0.3795: real time      0.3808
    SETDIJ:  cpu time      0.7672: real time      0.7686
    TRIAL :  cpu time    137.9723: real time    138.4956
    CORREC:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time    138.3991: real time    138.9354
    CHARGE:  cpu time      0.0779: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    277.5983: real time    278.6610

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6245748E-05  (-0.3855971E-05)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0024003 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       273.63660609
  -Hartree energ DENC   =      -505.17040924
  -exchange      EXHF   =        26.47485275
  -V(xc)+E(xc)   XCENC  =       -66.89875608
  PAW double counting   =     82745.50841458   -82664.74719785
  entropy T*S    EENTRO =        -0.00120771
  eigenvalues    EBANDS =       -34.64094180
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92915485 eV

  energy without entropy =      -10.92794714  energy(sigma->0) =      -10.92875228
  exchange ACFDT corr.  =        -0.00289439  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.1081


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3762       2 -70.4141       3 -70.4119       4 -70.3782
 
 
 
 E-fermi :   2.6678     XC(G=0):  -4.7802     alpha+bet : -8.1680

 Fermi energy:         2.6677750254

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3442      1.00000
      2     -10.0294      1.00000
      3      -7.9892      1.00000
      4      -5.2189      1.00000
      5      -1.8972      1.00000
      6       2.0668      1.00009
      7       4.5210     -0.00000
      8       6.5231     -0.00000
      9       6.7149     -0.00000
     10      10.8450      0.00000
     11      10.8546      0.00000
     12      15.5696      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0961      1.00000
      2      -9.7810      1.00000
      3      -7.7390      1.00000
      4      -4.9640      1.00000
      5      -1.6472      1.00000
      6       2.3123      1.01544
      7       4.7320     -0.00000
      8       6.7293     -0.00000
      9       6.9156     -0.00000
     10      10.9825      0.00000
     11      11.0285      0.00000
     12      12.3436      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0961      1.00000
      2      -9.7810      1.00000
      3      -7.7390      1.00000
      4      -4.9640      1.00000
      5      -1.6472      1.00000
      6       2.3123      1.01544
      7       4.7320     -0.00000
      8       6.7293     -0.00000
      9       6.9156     -0.00000
     10      10.9825      0.00000
     11      11.0285      0.00000
     12      12.3436      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0961      1.00000
      2      -9.7810      1.00000
      3      -7.7390      1.00000
      4      -4.9640      1.00000
      5      -1.6472      1.00000
      6       2.3123      1.01544
      7       4.7320     -0.00000
      8       6.7293     -0.00000
      9       6.9156     -0.00000
     10      10.9825      0.00000
     11      11.0285      0.00000
     12      12.3436      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3517      1.00000
      2      -9.0355      1.00000
      3      -6.9881      1.00000
      4      -4.2017      1.00000
      5      -0.9014      1.00000
      6       3.0139     -0.01711
      7       5.3462     -0.00000
      8       7.2796     -0.00000
      9       7.4557     -0.00000
     10       8.6050      0.00000
     11       9.4573      0.00000
     12      11.1676      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3517      1.00000
      2      -9.0355      1.00000
      3      -6.9881      1.00000
      4      -4.2017      1.00000
      5      -0.9014      1.00000
      6       3.0139     -0.01711
      7       5.3462     -0.00000
      8       7.2796     -0.00000
      9       7.4557     -0.00000
     10       8.6050      0.00000
     11       9.4573      0.00000
     12      11.1676      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3517      1.00000
      2      -9.0355      1.00000
      3      -6.9881      1.00000
      4      -4.2017      1.00000
      5      -0.9014      1.00000
      6       3.0139     -0.01711
      7       5.3462     -0.00000
      8       7.2796     -0.00000
      9       7.4557     -0.00000
     10       8.6050      0.00000
     11       9.4573      0.00000
     12      11.1676      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1093      1.00000
      2      -7.7912      1.00000
      3      -5.7350      1.00000
      4      -2.9393      1.00000
      5       0.3174      1.00000
      6       3.8637     -0.00000
      7       4.7966     -0.00000
      8       5.8440     -0.00000
      9       6.4664     -0.00000
     10       7.6384     -0.00000
     11       8.3888      0.00000
     12       8.6631      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1093      1.00000
      2      -7.7912      1.00000
      3      -5.7350      1.00000
      4      -2.9393      1.00000
      5       0.3174      1.00000
      6       3.8637     -0.00000
      7       4.7966     -0.00000
      8       5.8440     -0.00000
      9       6.4664     -0.00000
     10       7.6384     -0.00000
     11       8.3888      0.00000
     12       8.6631      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1093      1.00000
      2      -7.7912      1.00000
      3      -5.7350      1.00000
      4      -2.9393      1.00000
      5       0.3174      1.00000
      6       3.8637     -0.00000
      7       4.7966     -0.00000
      8       5.8440     -0.00000
      9       6.4664     -0.00000
     10       7.6384     -0.00000
     11       8.3888      0.00000
     12       8.6631      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3644      1.00000
      2      -6.0446      1.00000
      3      -3.9807      1.00000
      4      -1.2310      1.00000
      5       0.7935      1.00000
      6       1.9855      1.00001
      7       2.5431      0.93037
      8       4.2754     -0.00000
      9       5.7851     -0.00000
     10       6.8440     -0.00000
     11       7.8980     -0.00000
     12       9.8752      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3644      1.00000
      2      -6.0446      1.00000
      3      -3.9807      1.00000
      4      -1.2310      1.00000
      5       0.7935      1.00000
      6       1.9855      1.00001
      7       2.5431      0.93037
      8       4.2754     -0.00000
      9       5.7851     -0.00000
     10       6.8440     -0.00000
     11       7.8980     -0.00000
     12       9.9251      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3644      1.00000
      2      -6.0446      1.00000
      3      -3.9807      1.00000
      4      -1.2310      1.00000
      5       0.7935      1.00000
      6       1.9855      1.00001
      7       2.5431      0.93037
      8       4.2754     -0.00000
      9       5.7851     -0.00000
     10       6.8440     -0.00000
     11       7.8980     -0.00000
     12      10.0393      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1112      1.00000
      2      -3.8001      1.00000
      3      -2.3665      1.00000
      4      -1.8362      1.00000
      5      -0.9964      1.00000
      6       0.9249      1.00000
      7       1.5224      1.00000
      8       3.8861     -0.00000
      9       4.2869     -0.00000
     10       6.7638     -0.00000
     11       7.6869     -0.00000
     12       9.8156      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1112      1.00000
      2      -3.8001      1.00000
      3      -2.3665      1.00000
      4      -1.8362      1.00000
      5      -0.9964      1.00000
      6       0.9249      1.00000
      7       1.5224      1.00000
      8       3.8861     -0.00000
      9       4.2869     -0.00000
     10       6.7638     -0.00000
     11       7.6869     -0.00000
     12       9.8156      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1112      1.00000
      2      -3.8001      1.00000
      3      -2.3665      1.00000
      4      -1.8362      1.00000
      5      -0.9964      1.00000
      6       0.9249      1.00000
      7       1.5224      1.00000
      8       3.8861     -0.00000
      9       4.2869     -0.00000
     10       6.7638     -0.00000
     11       7.6869     -0.00000
     12       9.8156      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5999      1.00000
      2      -9.2841      1.00000
      3      -7.2385      1.00000
      4      -4.4555      1.00000
      5      -1.1492      1.00000
      6       2.7863      0.08204
      7       5.1469     -0.00000
      8       7.1307     -0.00000
      9       7.2983     -0.00000
     10      10.4390      0.00000
     11      10.4604      0.00000
     12      11.1823      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5999      1.00000
      2      -9.2841      1.00000
      3      -7.2385      1.00000
      4      -4.4555      1.00000
      5      -1.1492      1.00000
      6       2.7863      0.08204
      7       5.1469     -0.00000
      8       7.1307     -0.00000
      9       7.2983     -0.00000
     10      10.4391      0.00000
     11      10.4603      0.00000
     12      11.2521      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5999      1.00000
      2      -9.2841      1.00000
      3      -7.2385      1.00000
      4      -4.4555      1.00000
      5      -1.1492      1.00000
      6       2.7863      0.08204
      7       5.1469     -0.00000
      8       7.1307     -0.00000
      9       7.2983     -0.00000
     10      10.4390      0.00000
     11      10.4604      0.00000
     12      11.1895      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6067      1.00000
      2      -8.2894      1.00000
      3      -6.2368      1.00000
      4      -3.4428      1.00000
      5      -0.1631      1.00000
      6       3.6606     -0.00000
      7       5.8546     -0.00000
      8       6.6991     -0.00000
      9       7.7235     -0.00000
     10       7.9472     -0.00000
     11       8.2605      0.00000
     12       9.1351      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6067      1.00000
      2      -8.2894      1.00000
      3      -6.2368      1.00000
      4      -3.4428      1.00000
      5      -0.1631      1.00000
      6       3.6606     -0.00000
      7       5.8546     -0.00000
      8       6.6991     -0.00000
      9       7.7235     -0.00000
     10       7.9472     -0.00000
     11       8.2605      0.00000
     12       9.1351      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6067      1.00000
      2      -8.2894      1.00000
      3      -6.2368      1.00000
      4      -3.4428      1.00000
      5      -0.1631      1.00000
      6       3.6606     -0.00000
      7       5.8546     -0.00000
      8       6.6991     -0.00000
      9       7.7235     -0.00000
     10       7.9472     -0.00000
     11       8.2605      0.00000
     12       9.1351      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6067      1.00000
      2      -8.2894      1.00000
      3      -6.2368      1.00000
      4      -3.4428      1.00000
      5      -0.1631      1.00000
      6       3.6606     -0.00000
      7       5.8546     -0.00000
      8       6.6991     -0.00000
      9       7.7235     -0.00000
     10       7.9472     -0.00000
     11       8.2605      0.00000
     12       9.1351      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6067      1.00000
      2      -8.2894      1.00000
      3      -6.2368      1.00000
      4      -3.4428      1.00000
      5      -0.1631      1.00000
      6       3.6606     -0.00000
      7       5.8546     -0.00000
      8       6.6991     -0.00000
      9       7.7235     -0.00000
     10       7.9472     -0.00000
     11       8.2605      0.00000
     12       9.1351      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6067      1.00000
      2      -8.2894      1.00000
      3      -6.2368      1.00000
      4      -3.4428      1.00000
      5      -0.1631      1.00000
      6       3.6606     -0.00000
      7       5.8546     -0.00000
      8       6.6991     -0.00000
      9       7.7235     -0.00000
     10       7.9472     -0.00000
     11       8.2605      0.00000
     12       9.1351      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1136      1.00000
      2      -6.7943      1.00000
      3      -4.7328      1.00000
      4      -1.9434      1.00000
      5       1.2207      1.00000
      6       2.8834     -0.03129
      7       4.1427     -0.00000
      8       5.2076     -0.00000
      9       6.0522     -0.00000
     10       7.2206     -0.00000
     11       7.8510     -0.00000
     12       8.4672      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1136      1.00000
      2      -6.7943      1.00000
      3      -4.7328      1.00000
      4      -1.9434      1.00000
      5       1.2207      1.00000
      6       2.8834     -0.03129
      7       4.1427     -0.00000
      8       5.2076     -0.00000
      9       6.0522     -0.00000
     10       7.2206     -0.00000
     11       7.8510     -0.00000
     12       8.4672      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1136      1.00000
      2      -6.7943      1.00000
      3      -4.7328      1.00000
      4      -1.9434      1.00000
      5       1.2207      1.00000
      6       2.8834     -0.03129
      7       4.1427     -0.00000
      8       5.2076     -0.00000
      9       6.0522     -0.00000
     10       7.2206     -0.00000
     11       7.8510     -0.00000
     12       8.4672      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1136      1.00000
      2      -6.7943      1.00000
      3      -4.7328      1.00000
      4      -1.9434      1.00000
      5       1.2207      1.00000
      6       2.8834     -0.03129
      7       4.1427     -0.00000
      8       5.2076     -0.00000
      9       6.0522     -0.00000
     10       7.2206     -0.00000
     11       7.8510     -0.00000
     12       8.4672      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1136      1.00000
      2      -6.7943      1.00000
      3      -4.7328      1.00000
      4      -1.9434      1.00000
      5       1.2207      1.00000
      6       2.8834     -0.03129
      7       4.1427     -0.00000
      8       5.2076     -0.00000
      9       6.0522     -0.00000
     10       7.2206     -0.00000
     11       7.8510     -0.00000
     12       8.4672      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1136      1.00000
      2      -6.7943      1.00000
      3      -4.7328      1.00000
      4      -1.9434      1.00000
      5       1.2207      1.00000
      6       2.8834     -0.03129
      7       4.1427     -0.00000
      8       5.2076     -0.00000
      9       6.0522     -0.00000
     10       7.2206     -0.00000
     11       7.8510     -0.00000
     12       8.4672      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1149      1.00000
      2      -4.7968      1.00000
      3      -2.7420      1.00000
      4      -0.7331      1.00000
      5      -0.0440      1.00000
      6       1.0107      1.00000
      7       2.8333      0.00332
      8       3.4004     -0.00000
      9       5.3993     -0.00000
     10       6.6684     -0.00000
     11       7.3456     -0.00000
     12       8.2864      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1149      1.00000
      2      -4.7968      1.00000
      3      -2.7420      1.00000
      4      -0.7331      1.00000
      5      -0.0440      1.00000
      6       1.0107      1.00000
      7       2.8333      0.00332
      8       3.4004     -0.00000
      9       5.3993     -0.00000
     10       6.6684     -0.00000
     11       7.3456     -0.00000
     12       8.2864      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1149      1.00000
      2      -4.7968      1.00000
      3      -2.7420      1.00000
      4      -0.7331      1.00000
      5      -0.0440      1.00000
      6       1.0107      1.00000
      7       2.8333      0.00333
      8       3.4004     -0.00000
      9       5.3993     -0.00000
     10       6.6684     -0.00000
     11       7.3456     -0.00000
     12       8.2864      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1149      1.00000
      2      -4.7968      1.00000
      3      -2.7420      1.00000
      4      -0.7331      1.00000
      5      -0.0440      1.00000
      6       1.0107      1.00000
      7       2.8333      0.00332
      8       3.4004     -0.00000
      9       5.3993     -0.00000
     10       6.6684     -0.00000
     11       7.3456     -0.00000
     12       8.2864      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1149      1.00000
      2      -4.7968      1.00000
      3      -2.7420      1.00000
      4      -0.7331      1.00000
      5      -0.0440      1.00000
      6       1.0107      1.00000
      7       2.8333      0.00333
      8       3.4004     -0.00000
      9       5.3993     -0.00000
     10       6.6684     -0.00000
     11       7.3456     -0.00000
     12       8.2864      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1149      1.00000
      2      -4.7968      1.00000
      3      -2.7420      1.00000
      4      -0.7331      1.00000
      5      -0.0440      1.00000
      6       1.0107      1.00000
      7       2.8333      0.00332
      8       3.4004     -0.00000
      9       5.3993     -0.00000
     10       6.6684     -0.00000
     11       7.3456     -0.00000
     12       8.2864      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6417      1.00000
      2      -3.5781      1.00000
      3      -2.3759      1.00000
      4      -2.2872      1.00000
      5      -0.5708      1.00000
      6       0.2709      1.00000
      7       2.5051      0.99313
      8       2.8929     -0.03377
      9       5.3701     -0.00000
     10       5.8642     -0.00000
     11       6.9814     -0.00000
     12       8.1114     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6417      1.00000
      2      -3.5781      1.00000
      3      -2.3759      1.00000
      4      -2.2872      1.00000
      5      -0.5708      1.00000
      6       0.2709      1.00000
      7       2.5051      0.99313
      8       2.8929     -0.03377
      9       5.3701     -0.00000
     10       5.8642     -0.00000
     11       6.9814     -0.00000
     12       8.1114     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6417      1.00000
      2      -3.5781      1.00000
      3      -2.3759      1.00000
      4      -2.2872      1.00000
      5      -0.5708      1.00000
      6       0.2709      1.00000
      7       2.5051      0.99313
      8       2.8929     -0.03377
      9       5.3701     -0.00000
     10       5.8642     -0.00000
     11       6.9814     -0.00000
     12       8.1114     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3633      1.00000
      2      -7.0443      1.00000
      3      -4.9843      1.00000
      4      -2.1894      1.00000
      5       1.0344      1.00000
      6       4.3982     -0.00000
      7       5.1006     -0.00000
      8       5.6429     -0.00000
      9       6.3831     -0.00000
     10       6.5597     -0.00000
     11       7.1280     -0.00000
     12       8.0074     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3633      1.00000
      2      -7.0443      1.00000
      3      -4.9843      1.00000
      4      -2.1894      1.00000
      5       1.0344      1.00000
      6       4.3982     -0.00000
      7       5.1006     -0.00000
      8       5.6429     -0.00000
      9       6.3831     -0.00000
     10       6.5597     -0.00000
     11       7.1280     -0.00000
     12       8.0074     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3633      1.00000
      2      -7.0443      1.00000
      3      -4.9843      1.00000
      4      -2.1894      1.00000
      5       1.0344      1.00000
      6       4.3982     -0.00000
      7       5.1006     -0.00000
      8       5.6429     -0.00000
      9       6.3831     -0.00000
     10       6.5597     -0.00000
     11       7.1280     -0.00000
     12       8.0074     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6172      1.00000
      2      -5.2981      1.00000
      3      -3.2361      1.00000
      4      -0.5076      1.00000
      5       1.5020      1.00000
      6       2.6360      0.63297
      7       3.2095     -0.00043
      8       4.2489     -0.00000
      9       4.7975     -0.00000
     10       5.5732     -0.00000
     11       6.6447     -0.00000
     12       7.3666     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6172      1.00000
      2      -5.2981      1.00000
      3      -3.2361      1.00000
      4      -0.5076      1.00000
      5       1.5020      1.00000
      6       2.6360      0.63296
      7       3.2095     -0.00043
      8       4.2489     -0.00000
      9       4.7975     -0.00000
     10       5.5732     -0.00000
     11       6.6447     -0.00000
     12       7.3666     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6172      1.00000
      2      -5.2981      1.00000
      3      -3.2361      1.00000
      4      -0.5076      1.00000
      5       1.5020      1.00000
      6       2.6360      0.63296
      7       3.2095     -0.00043
      8       4.2489     -0.00000
      9       4.7975     -0.00000
     10       5.5732     -0.00000
     11       6.6447     -0.00000
     12       7.3666     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6172      1.00000
      2      -5.2981      1.00000
      3      -3.2361      1.00000
      4      -0.5076      1.00000
      5       1.5020      1.00000
      6       2.6360      0.63297
      7       3.2095     -0.00043
      8       4.2489     -0.00000
      9       4.7975     -0.00000
     10       5.5732     -0.00000
     11       6.6447     -0.00000
     12       7.3666     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6172      1.00000
      2      -5.2981      1.00000
      3      -3.2361      1.00000
      4      -0.5076      1.00000
      5       1.5020      1.00000
      6       2.6360      0.63296
      7       3.2095     -0.00043
      8       4.2489     -0.00000
      9       4.7975     -0.00000
     10       5.5732     -0.00000
     11       6.6447     -0.00000
     12       7.3666     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6172      1.00000
      2      -5.2981      1.00000
      3      -3.2361      1.00000
      4      -0.5076      1.00000
      5       1.5020      1.00000
      6       2.6360      0.63296
      7       3.2095     -0.00043
      8       4.2489     -0.00000
      9       4.7975     -0.00000
     10       5.5732     -0.00000
     11       6.6447     -0.00000
     12       7.3666     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3646      1.00000
      2      -3.0589      1.00000
      3      -1.6292      1.00000
      4      -1.1161      1.00000
      5      -0.2695      1.00000
      6       1.6190      1.00000
      7       2.1402      1.00061
      8       3.5540     -0.00000
      9       4.4701     -0.00000
     10       5.0843     -0.00000
     11       5.4894     -0.00000
     12       7.0945     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3646      1.00000
      2      -3.0589      1.00000
      3      -1.6292      1.00000
      4      -1.1161      1.00000
      5      -0.2695      1.00000
      6       1.6190      1.00000
      7       2.1402      1.00061
      8       3.5540     -0.00000
      9       4.4701     -0.00000
     10       5.0843     -0.00000
     11       5.4894     -0.00000
     12       7.0945     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3646      1.00000
      2      -3.0589      1.00000
      3      -1.6292      1.00000
      4      -1.1161      1.00000
      5      -0.2695      1.00000
      6       1.6190      1.00000
      7       2.1402      1.00061
      8       3.5540     -0.00000
      9       4.4701     -0.00000
     10       5.0843     -0.00000
     11       5.4894     -0.00000
     12       7.0945     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3646      1.00000
      2      -3.0589      1.00000
      3      -1.6292      1.00000
      4      -1.1161      1.00000
      5      -0.2695      1.00000
      6       1.6190      1.00000
      7       2.1402      1.00061
      8       3.5540     -0.00000
      9       4.4701     -0.00000
     10       5.0843     -0.00000
     11       5.4894     -0.00000
     12       7.0945     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3646      1.00000
      2      -3.0589      1.00000
      3      -1.6292      1.00000
      4      -1.1161      1.00000
      5      -0.2695      1.00000
      6       1.6190      1.00000
      7       2.1402      1.00061
      8       3.5540     -0.00000
      9       4.4701     -0.00000
     10       5.0843     -0.00000
     11       5.4894     -0.00000
     12       7.0945     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3646      1.00000
      2      -3.0589      1.00000
      3      -1.6292      1.00000
      4      -1.1161      1.00000
      5      -0.2695      1.00000
      6       1.6190      1.00000
      7       2.1402      1.00061
      8       3.5540     -0.00000
      9       4.4701     -0.00000
     10       5.0843     -0.00000
     11       5.4894     -0.00000
     12       7.0945     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6166      1.00000
      2      -3.3069      1.00000
      3      -1.2811      1.00000
      4       0.6713      1.00000
      5       0.7534      1.00000
      6       1.3357      1.00000
      7       2.1477      1.00073
      8       2.5851      0.81881
      9       4.0041     -0.00000
     10       4.7272     -0.00000
     11       4.9261     -0.00000
     12       6.8573     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6166      1.00000
      2      -3.3069      1.00000
      3      -1.2811      1.00000
      4       0.6713      1.00000
      5       0.7534      1.00000
      6       1.3357      1.00000
      7       2.1477      1.00073
      8       2.5851      0.81881
      9       4.0041     -0.00000
     10       4.7272     -0.00000
     11       4.9261     -0.00000
     12       6.8580     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6166      1.00000
      2      -3.3069      1.00000
      3      -1.2811      1.00000
      4       0.6713      1.00000
      5       0.7534      1.00000
      6       1.3357      1.00000
      7       2.1477      1.00073
      8       2.5851      0.81881
      9       4.0041     -0.00000
     10       4.7272     -0.00000
     11       4.9261     -0.00000
     12       6.8588     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1597      1.00000
      2      -2.0831      1.00000
      3      -0.8953      1.00000
      4      -0.8516      1.00000
      5       0.5615      1.00000
      6       0.7503      1.00000
      7       1.6293      1.00000
      8       1.8514      1.00000
      9       3.9886     -0.00000
     10       4.3152     -0.00000
     11       4.7064     -0.00000
     12       6.7717     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1597      1.00000
      2      -2.0831      1.00000
      3      -0.8953      1.00000
      4      -0.8516      1.00000
      5       0.5615      1.00000
      6       0.7503      1.00000
      7       1.6293      1.00000
      8       1.8514      1.00000
      9       3.9886     -0.00000
     10       4.3152     -0.00000
     11       4.7064     -0.00000
     12       6.7717     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1597      1.00000
      2      -2.0831      1.00000
      3      -0.8953      1.00000
      4      -0.8516      1.00000
      5       0.5614      1.00000
      6       0.7503      1.00000
      7       1.6293      1.00000
      8       1.8514      1.00000
      9       3.9886     -0.00000
     10       4.3152     -0.00000
     11       4.7064     -0.00000
     12       6.7717     -0.00000
 Fermi energy:         2.6677750254

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3442      1.00000
      2     -10.0294      1.00000
      3      -7.9892      1.00000
      4      -5.2189      1.00000
      5      -1.8972      1.00000
      6       2.0668      1.00009
      7       4.5210     -0.00000
      8       6.5231     -0.00000
      9       6.7149     -0.00000
     10      10.8450      0.00000
     11      10.8546      0.00000
     12      15.5676      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0961      1.00000
      2      -9.7810      1.00000
      3      -7.7390      1.00000
      4      -4.9640      1.00000
      5      -1.6472      1.00000
      6       2.3123      1.01544
      7       4.7320     -0.00000
      8       6.7293     -0.00000
      9       6.9156     -0.00000
     10      10.9825      0.00000
     11      11.0285      0.00000
     12      12.3436      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0961      1.00000
      2      -9.7810      1.00000
      3      -7.7390      1.00000
      4      -4.9640      1.00000
      5      -1.6472      1.00000
      6       2.3123      1.01544
      7       4.7320     -0.00000
      8       6.7293     -0.00000
      9       6.9156     -0.00000
     10      10.9825      0.00000
     11      11.0285      0.00000
     12      12.3436      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0961      1.00000
      2      -9.7810      1.00000
      3      -7.7390      1.00000
      4      -4.9640      1.00000
      5      -1.6472      1.00000
      6       2.3123      1.01544
      7       4.7320     -0.00000
      8       6.7293     -0.00000
      9       6.9156     -0.00000
     10      10.9825      0.00000
     11      11.0285      0.00000
     12      12.3436      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3517      1.00000
      2      -9.0355      1.00000
      3      -6.9881      1.00000
      4      -4.2017      1.00000
      5      -0.9014      1.00000
      6       3.0139     -0.01711
      7       5.3462     -0.00000
      8       7.2796     -0.00000
      9       7.4557     -0.00000
     10       8.6050      0.00000
     11       9.4573      0.00000
     12      11.1676      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3517      1.00000
      2      -9.0355      1.00000
      3      -6.9881      1.00000
      4      -4.2017      1.00000
      5      -0.9014      1.00000
      6       3.0139     -0.01711
      7       5.3462     -0.00000
      8       7.2796     -0.00000
      9       7.4557     -0.00000
     10       8.6050      0.00000
     11       9.4573      0.00000
     12      11.1676      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3517      1.00000
      2      -9.0355      1.00000
      3      -6.9881      1.00000
      4      -4.2017      1.00000
      5      -0.9014      1.00000
      6       3.0139     -0.01711
      7       5.3462     -0.00000
      8       7.2796     -0.00000
      9       7.4557     -0.00000
     10       8.6050      0.00000
     11       9.4573      0.00000
     12      11.1676      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1093      1.00000
      2      -7.7912      1.00000
      3      -5.7350      1.00000
      4      -2.9393      1.00000
      5       0.3174      1.00000
      6       3.8637     -0.00000
      7       4.7966     -0.00000
      8       5.8440     -0.00000
      9       6.4664     -0.00000
     10       7.6384     -0.00000
     11       8.3888      0.00000
     12       8.6630      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1093      1.00000
      2      -7.7912      1.00000
      3      -5.7350      1.00000
      4      -2.9393      1.00000
      5       0.3174      1.00000
      6       3.8637     -0.00000
      7       4.7966     -0.00000
      8       5.8440     -0.00000
      9       6.4664     -0.00000
     10       7.6384     -0.00000
     11       8.3888      0.00000
     12       8.6630      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1093      1.00000
      2      -7.7912      1.00000
      3      -5.7350      1.00000
      4      -2.9393      1.00000
      5       0.3174      1.00000
      6       3.8637     -0.00000
      7       4.7966     -0.00000
      8       5.8440     -0.00000
      9       6.4664     -0.00000
     10       7.6384     -0.00000
     11       8.3888      0.00000
     12       8.6630      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3644      1.00000
      2      -6.0446      1.00000
      3      -3.9807      1.00000
      4      -1.2310      1.00000
      5       0.7935      1.00000
      6       1.9855      1.00001
      7       2.5431      0.93037
      8       4.2754     -0.00000
      9       5.7851     -0.00000
     10       6.8440     -0.00000
     11       7.8980     -0.00000
     12       9.5731      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3644      1.00000
      2      -6.0446      1.00000
      3      -3.9807      1.00000
      4      -1.2310      1.00000
      5       0.7935      1.00000
      6       1.9855      1.00001
      7       2.5431      0.93037
      8       4.2754     -0.00000
      9       5.7851     -0.00000
     10       6.8440     -0.00000
     11       7.8980     -0.00000
     12       9.8722      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3644      1.00000
      2      -6.0446      1.00000
      3      -3.9807      1.00000
      4      -1.2310      1.00000
      5       0.7935      1.00000
      6       1.9855      1.00001
      7       2.5431      0.93037
      8       4.2754     -0.00000
      9       5.7851     -0.00000
     10       6.8440     -0.00000
     11       7.8980     -0.00000
     12       9.7247      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1112      1.00000
      2      -3.8001      1.00000
      3      -2.3665      1.00000
      4      -1.8362      1.00000
      5      -0.9964      1.00000
      6       0.9249      1.00000
      7       1.5224      1.00000
      8       3.8861     -0.00000
      9       4.2869     -0.00000
     10       6.7638     -0.00000
     11       7.6869     -0.00000
     12       9.8156      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1112      1.00000
      2      -3.8001      1.00000
      3      -2.3665      1.00000
      4      -1.8362      1.00000
      5      -0.9964      1.00000
      6       0.9249      1.00000
      7       1.5224      1.00000
      8       3.8861     -0.00000
      9       4.2869     -0.00000
     10       6.7638     -0.00000
     11       7.6869     -0.00000
     12       9.8156      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1112      1.00000
      2      -3.8001      1.00000
      3      -2.3665      1.00000
      4      -1.8362      1.00000
      5      -0.9964      1.00000
      6       0.9249      1.00000
      7       1.5224      1.00000
      8       3.8861     -0.00000
      9       4.2869     -0.00000
     10       6.7638     -0.00000
     11       7.6869     -0.00000
     12       9.8156      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5999      1.00000
      2      -9.2841      1.00000
      3      -7.2385      1.00000
      4      -4.4555      1.00000
      5      -1.1492      1.00000
      6       2.7863      0.08204
      7       5.1469     -0.00000
      8       7.1307     -0.00000
      9       7.2983     -0.00000
     10      10.4390      0.00000
     11      10.4604      0.00000
     12      11.1838      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5999      1.00000
      2      -9.2841      1.00000
      3      -7.2385      1.00000
      4      -4.4555      1.00000
      5      -1.1492      1.00000
      6       2.7863      0.08204
      7       5.1469     -0.00000
      8       7.1307     -0.00000
      9       7.2983     -0.00000
     10      10.4390      0.00000
     11      10.4604      0.00000
     12      11.1825      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5999      1.00000
      2      -9.2841      1.00000
      3      -7.2385      1.00000
      4      -4.4555      1.00000
      5      -1.1492      1.00000
      6       2.7863      0.08204
      7       5.1469     -0.00000
      8       7.1307     -0.00000
      9       7.2983     -0.00000
     10      10.4390      0.00000
     11      10.4604      0.00000
     12      11.1886      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6067      1.00000
      2      -8.2894      1.00000
      3      -6.2368      1.00000
      4      -3.4428      1.00000
      5      -0.1631      1.00000
      6       3.6606     -0.00000
      7       5.8546     -0.00000
      8       6.6991     -0.00000
      9       7.7235     -0.00000
     10       7.9472     -0.00000
     11       8.2604      0.00000
     12       9.1285      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6067      1.00000
      2      -8.2894      1.00000
      3      -6.2368      1.00000
      4      -3.4428      1.00000
      5      -0.1631      1.00000
      6       3.6606     -0.00000
      7       5.8546     -0.00000
      8       6.6991     -0.00000
      9       7.7235     -0.00000
     10       7.9472     -0.00000
     11       8.2604      0.00000
     12       9.1300      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6067      1.00000
      2      -8.2894      1.00000
      3      -6.2368      1.00000
      4      -3.4428      1.00000
      5      -0.1631      1.00000
      6       3.6606     -0.00000
      7       5.8546     -0.00000
      8       6.6991     -0.00000
      9       7.7235     -0.00000
     10       7.9472     -0.00000
     11       8.2604      0.00000
     12       9.1292      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6067      1.00000
      2      -8.2894      1.00000
      3      -6.2368      1.00000
      4      -3.4428      1.00000
      5      -0.1631      1.00000
      6       3.6606     -0.00000
      7       5.8546     -0.00000
      8       6.6991     -0.00000
      9       7.7235     -0.00000
     10       7.9472     -0.00000
     11       8.2604      0.00000
     12       9.1285      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6067      1.00000
      2      -8.2894      1.00000
      3      -6.2368      1.00000
      4      -3.4428      1.00000
      5      -0.1631      1.00000
      6       3.6606     -0.00000
      7       5.8546     -0.00000
      8       6.6991     -0.00000
      9       7.7235     -0.00000
     10       7.9472     -0.00000
     11       8.2604      0.00000
     12       9.1281      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6067      1.00000
      2      -8.2894      1.00000
      3      -6.2368      1.00000
      4      -3.4428      1.00000
      5      -0.1631      1.00000
      6       3.6606     -0.00000
      7       5.8546     -0.00000
      8       6.6991     -0.00000
      9       7.7235     -0.00000
     10       7.9472     -0.00000
     11       8.2604      0.00000
     12       9.1287      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1136      1.00000
      2      -6.7943      1.00000
      3      -4.7328      1.00000
      4      -1.9434      1.00000
      5       1.2207      1.00000
      6       2.8834     -0.03129
      7       4.1427     -0.00000
      8       5.2076     -0.00000
      9       6.0522     -0.00000
     10       7.2206     -0.00000
     11       7.8510     -0.00000
     12       8.4672      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1136      1.00000
      2      -6.7943      1.00000
      3      -4.7328      1.00000
      4      -1.9434      1.00000
      5       1.2207      1.00000
      6       2.8834     -0.03129
      7       4.1427     -0.00000
      8       5.2076     -0.00000
      9       6.0522     -0.00000
     10       7.2206     -0.00000
     11       7.8510     -0.00000
     12       8.4672      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1136      1.00000
      2      -6.7943      1.00000
      3      -4.7328      1.00000
      4      -1.9434      1.00000
      5       1.2207      1.00000
      6       2.8834     -0.03129
      7       4.1427     -0.00000
      8       5.2076     -0.00000
      9       6.0522     -0.00000
     10       7.2206     -0.00000
     11       7.8510     -0.00000
     12       8.4672      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1136      1.00000
      2      -6.7943      1.00000
      3      -4.7328      1.00000
      4      -1.9434      1.00000
      5       1.2207      1.00000
      6       2.8834     -0.03129
      7       4.1427     -0.00000
      8       5.2076     -0.00000
      9       6.0522     -0.00000
     10       7.2206     -0.00000
     11       7.8510     -0.00000
     12       8.4672      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1136      1.00000
      2      -6.7943      1.00000
      3      -4.7328      1.00000
      4      -1.9434      1.00000
      5       1.2207      1.00000
      6       2.8834     -0.03129
      7       4.1427     -0.00000
      8       5.2076     -0.00000
      9       6.0522     -0.00000
     10       7.2206     -0.00000
     11       7.8510     -0.00000
     12       8.4672      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1136      1.00000
      2      -6.7943      1.00000
      3      -4.7328      1.00000
      4      -1.9434      1.00000
      5       1.2207      1.00000
      6       2.8834     -0.03129
      7       4.1427     -0.00000
      8       5.2076     -0.00000
      9       6.0522     -0.00000
     10       7.2206     -0.00000
     11       7.8510     -0.00000
     12       8.4672      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1149      1.00000
      2      -4.7968      1.00000
      3      -2.7420      1.00000
      4      -0.7331      1.00000
      5      -0.0440      1.00000
      6       1.0107      1.00000
      7       2.8333      0.00333
      8       3.4004     -0.00000
      9       5.3993     -0.00000
     10       6.6684     -0.00000
     11       7.3456     -0.00000
     12       8.2862      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1149      1.00000
      2      -4.7968      1.00000
      3      -2.7420      1.00000
      4      -0.7331      1.00000
      5      -0.0440      1.00000
      6       1.0107      1.00000
      7       2.8333      0.00333
      8       3.4004     -0.00000
      9       5.3993     -0.00000
     10       6.6684     -0.00000
     11       7.3456     -0.00000
     12       8.2862      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1149      1.00000
      2      -4.7968      1.00000
      3      -2.7420      1.00000
      4      -0.7331      1.00000
      5      -0.0440      1.00000
      6       1.0107      1.00000
      7       2.8333      0.00333
      8       3.4004     -0.00000
      9       5.3993     -0.00000
     10       6.6684     -0.00000
     11       7.3456     -0.00000
     12       8.2862      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1149      1.00000
      2      -4.7968      1.00000
      3      -2.7420      1.00000
      4      -0.7331      1.00000
      5      -0.0440      1.00000
      6       1.0107      1.00000
      7       2.8333      0.00333
      8       3.4004     -0.00000
      9       5.3993     -0.00000
     10       6.6684     -0.00000
     11       7.3456     -0.00000
     12       8.2862      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1149      1.00000
      2      -4.7968      1.00000
      3      -2.7420      1.00000
      4      -0.7331      1.00000
      5      -0.0440      1.00000
      6       1.0107      1.00000
      7       2.8333      0.00333
      8       3.4004     -0.00000
      9       5.3993     -0.00000
     10       6.6684     -0.00000
     11       7.3456     -0.00000
     12       8.2862      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1149      1.00000
      2      -4.7968      1.00000
      3      -2.7420      1.00000
      4      -0.7331      1.00000
      5      -0.0440      1.00000
      6       1.0107      1.00000
      7       2.8333      0.00333
      8       3.4004     -0.00000
      9       5.3993     -0.00000
     10       6.6684     -0.00000
     11       7.3456     -0.00000
     12       8.2862      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6417      1.00000
      2      -3.5781      1.00000
      3      -2.3759      1.00000
      4      -2.2872      1.00000
      5      -0.5708      1.00000
      6       0.2709      1.00000
      7       2.5051      0.99313
      8       2.8929     -0.03377
      9       5.3701     -0.00000
     10       5.8642     -0.00000
     11       6.9814     -0.00000
     12       8.1114     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6417      1.00000
      2      -3.5781      1.00000
      3      -2.3759      1.00000
      4      -2.2872      1.00000
      5      -0.5708      1.00000
      6       0.2709      1.00000
      7       2.5051      0.99313
      8       2.8929     -0.03377
      9       5.3701     -0.00000
     10       5.8642     -0.00000
     11       6.9814     -0.00000
     12       8.1114     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6417      1.00000
      2      -3.5781      1.00000
      3      -2.3759      1.00000
      4      -2.2872      1.00000
      5      -0.5708      1.00000
      6       0.2709      1.00000
      7       2.5051      0.99313
      8       2.8929     -0.03377
      9       5.3701     -0.00000
     10       5.8642     -0.00000
     11       6.9814     -0.00000
     12       8.1114     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3633      1.00000
      2      -7.0443      1.00000
      3      -4.9843      1.00000
      4      -2.1894      1.00000
      5       1.0344      1.00000
      6       4.3982     -0.00000
      7       5.1006     -0.00000
      8       5.6429     -0.00000
      9       6.3831     -0.00000
     10       6.5597     -0.00000
     11       7.1280     -0.00000
     12       8.0074     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3633      1.00000
      2      -7.0443      1.00000
      3      -4.9843      1.00000
      4      -2.1894      1.00000
      5       1.0344      1.00000
      6       4.3982     -0.00000
      7       5.1006     -0.00000
      8       5.6429     -0.00000
      9       6.3831     -0.00000
     10       6.5597     -0.00000
     11       7.1280     -0.00000
     12       8.0074     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3633      1.00000
      2      -7.0443      1.00000
      3      -4.9843      1.00000
      4      -2.1894      1.00000
      5       1.0344      1.00000
      6       4.3982     -0.00000
      7       5.1006     -0.00000
      8       5.6429     -0.00000
      9       6.3831     -0.00000
     10       6.5597     -0.00000
     11       7.1280     -0.00000
     12       8.0074     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6172      1.00000
      2      -5.2981      1.00000
      3      -3.2361      1.00000
      4      -0.5076      1.00000
      5       1.5020      1.00000
      6       2.6360      0.63296
      7       3.2095     -0.00043
      8       4.2489     -0.00000
      9       4.7975     -0.00000
     10       5.5732     -0.00000
     11       6.6447     -0.00000
     12       7.3666     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6172      1.00000
      2      -5.2981      1.00000
      3      -3.2361      1.00000
      4      -0.5076      1.00000
      5       1.5020      1.00000
      6       2.6360      0.63296
      7       3.2095     -0.00043
      8       4.2489     -0.00000
      9       4.7975     -0.00000
     10       5.5732     -0.00000
     11       6.6447     -0.00000
     12       7.3666     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6172      1.00000
      2      -5.2981      1.00000
      3      -3.2361      1.00000
      4      -0.5076      1.00000
      5       1.5020      1.00000
      6       2.6360      0.63296
      7       3.2095     -0.00043
      8       4.2489     -0.00000
      9       4.7975     -0.00000
     10       5.5732     -0.00000
     11       6.6447     -0.00000
     12       7.3666     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6172      1.00000
      2      -5.2981      1.00000
      3      -3.2361      1.00000
      4      -0.5076      1.00000
      5       1.5020      1.00000
      6       2.6360      0.63296
      7       3.2095     -0.00043
      8       4.2489     -0.00000
      9       4.7975     -0.00000
     10       5.5732     -0.00000
     11       6.6447     -0.00000
     12       7.3666     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6172      1.00000
      2      -5.2981      1.00000
      3      -3.2361      1.00000
      4      -0.5076      1.00000
      5       1.5020      1.00000
      6       2.6360      0.63296
      7       3.2095     -0.00043
      8       4.2489     -0.00000
      9       4.7975     -0.00000
     10       5.5732     -0.00000
     11       6.6447     -0.00000
     12       7.3666     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6172      1.00000
      2      -5.2981      1.00000
      3      -3.2361      1.00000
      4      -0.5076      1.00000
      5       1.5020      1.00000
      6       2.6360      0.63296
      7       3.2095     -0.00043
      8       4.2489     -0.00000
      9       4.7975     -0.00000
     10       5.5732     -0.00000
     11       6.6447     -0.00000
     12       7.3666     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3646      1.00000
      2      -3.0589      1.00000
      3      -1.6292      1.00000
      4      -1.1161      1.00000
      5      -0.2695      1.00000
      6       1.6190      1.00000
      7       2.1402      1.00061
      8       3.5540     -0.00000
      9       4.4701     -0.00000
     10       5.0843     -0.00000
     11       5.4894     -0.00000
     12       7.0945     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3646      1.00000
      2      -3.0589      1.00000
      3      -1.6292      1.00000
      4      -1.1161      1.00000
      5      -0.2695      1.00000
      6       1.6190      1.00000
      7       2.1402      1.00061
      8       3.5540     -0.00000
      9       4.4701     -0.00000
     10       5.0843     -0.00000
     11       5.4894     -0.00000
     12       7.0945     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3646      1.00000
      2      -3.0589      1.00000
      3      -1.6292      1.00000
      4      -1.1161      1.00000
      5      -0.2695      1.00000
      6       1.6190      1.00000
      7       2.1402      1.00061
      8       3.5540     -0.00000
      9       4.4701     -0.00000
     10       5.0843     -0.00000
     11       5.4894     -0.00000
     12       7.0945     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3646      1.00000
      2      -3.0589      1.00000
      3      -1.6292      1.00000
      4      -1.1161      1.00000
      5      -0.2695      1.00000
      6       1.6190      1.00000
      7       2.1402      1.00061
      8       3.5540     -0.00000
      9       4.4701     -0.00000
     10       5.0843     -0.00000
     11       5.4894     -0.00000
     12       7.0945     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3646      1.00000
      2      -3.0589      1.00000
      3      -1.6292      1.00000
      4      -1.1161      1.00000
      5      -0.2695      1.00000
      6       1.6190      1.00000
      7       2.1402      1.00061
      8       3.5540     -0.00000
      9       4.4701     -0.00000
     10       5.0843     -0.00000
     11       5.4894     -0.00000
     12       7.0945     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3646      1.00000
      2      -3.0589      1.00000
      3      -1.6292      1.00000
      4      -1.1161      1.00000
      5      -0.2695      1.00000
      6       1.6190      1.00000
      7       2.1402      1.00061
      8       3.5540     -0.00000
      9       4.4701     -0.00000
     10       5.0843     -0.00000
     11       5.4894     -0.00000
     12       7.0945     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6166      1.00000
      2      -3.3069      1.00000
      3      -1.2811      1.00000
      4       0.6713      1.00000
      5       0.7534      1.00000
      6       1.3357      1.00000
      7       2.1477      1.00073
      8       2.5851      0.81881
      9       4.0041     -0.00000
     10       4.7272     -0.00000
     11       4.9261     -0.00000
     12       6.8576     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6166      1.00000
      2      -3.3069      1.00000
      3      -1.2811      1.00000
      4       0.6713      1.00000
      5       0.7534      1.00000
      6       1.3357      1.00000
      7       2.1477      1.00073
      8       2.5851      0.81880
      9       4.0041     -0.00000
     10       4.7272     -0.00000
     11       4.9261     -0.00000
     12       6.8572     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6166      1.00000
      2      -3.3069      1.00000
      3      -1.2811      1.00000
      4       0.6713      1.00000
      5       0.7534      1.00000
      6       1.3357      1.00000
      7       2.1477      1.00073
      8       2.5851      0.81880
      9       4.0041     -0.00000
     10       4.7272     -0.00000
     11       4.9261     -0.00000
     12       6.8571     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1597      1.00000
      2      -2.0831      1.00000
      3      -0.8953      1.00000
      4      -0.8516      1.00000
      5       0.5615      1.00000
      6       0.7503      1.00000
      7       1.6293      1.00000
      8       1.8514      1.00000
      9       3.9886     -0.00000
     10       4.3152     -0.00000
     11       4.7064     -0.00000
     12       6.7717     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1597      1.00000
      2      -2.0831      1.00000
      3      -0.8953      1.00000
      4      -0.8516      1.00000
      5       0.5615      1.00000
      6       0.7503      1.00000
      7       1.6293      1.00000
      8       1.8514      1.00000
      9       3.9886     -0.00000
     10       4.3152     -0.00000
     11       4.7064     -0.00000
     12       6.7717     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1597      1.00000
      2      -2.0831      1.00000
      3      -0.8953      1.00000
      4      -0.8516      1.00000
      5       0.5615      1.00000
      6       0.7503      1.00000
      7       1.6293      1.00000
      8       1.8514      1.00000
      9       3.9886     -0.00000
     10       4.3152     -0.00000
     11       4.7064     -0.00000
     12       6.7717     -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
  8.083  13.800   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.800  23.552   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.472  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
  0.000   0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.083  13.800  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.800  23.552  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.880  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.003  -0.000   1.881  -0.000  -0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
 -0.000  -0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
117.840 -62.926  -0.000  -0.318   0.000   0.000   0.013  -0.000
-62.926  33.603   0.000   0.160  -0.000  -0.000  -0.005   0.000
 -0.000   0.000   2.091   0.000  -0.000  -0.324  -0.000   0.000
 -0.318   0.160   0.000   1.649   0.000  -0.000  -0.254  -0.000
  0.000  -0.000  -0.000   0.000   2.091   0.000  -0.000  -0.324
  0.000  -0.000  -0.324  -0.000   0.000   0.050   0.000  -0.000
  0.013  -0.005  -0.000  -0.254  -0.000   0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.324  -0.000   0.000   0.050
 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      0.0008: real time      0.0008
    FORHF :  cpu time    101.6569: real time    102.0385
    FORNL :  cpu time      0.0455: real time      0.0456
    FORCOR:  cpu time      1.1399: real time      1.1425
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.363E-05 -.256E-06 0.155E+03   0.470E-13 0.277E-13 -.155E+03   -.377E-05 0.108E-06 -.955E+00
   -.266E-05 -.297E-05 0.510E+02   -.138E-12 -.790E-13 -.515E+02   0.247E-05 0.348E-05 0.494E+00
   0.290E-05 -.520E-06 -.514E+02   0.141E-12 0.760E-13 0.518E+02   -.259E-05 0.548E-07 -.419E+00
   0.510E-05 0.115E-05 -.155E+03   -.461E-13 -.254E-13 0.154E+03   -.557E-05 -.114E-05 0.869E+00
 -----------------------------------------------------------------------------------------------
   0.965E-05 -.260E-05 0.618E-02   0.416E-14 -.674E-15 -.284E-13   -.946E-05 0.251E-05 -.104E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000     -0.040493
      1.42873      0.82488      2.33088        -0.000001      0.000000      0.017524
      2.85746      1.64976      4.67480         0.000001     -0.000000      0.029521
      0.00000      0.00000      7.02135        -0.000001     -0.000000     -0.006553
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.004795


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92915485 eV

  energy  without entropy=      -10.92794714  energy(sigma->0) =      -10.92875228
 
 d Force = 0.1455775E-03[ 0.363E-04, 0.255E-03]  d Energy = 0.1741311E-03-0.286E-04
 d Force = 0.1538513E+01[ 0.154E+01, 0.154E+01]  d Ewald  = 0.1538513E+01-0.298E-06


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


    POTLOK:  cpu time      1.1486: real time      1.1512


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




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


    WAVPRE:  cpu time      0.0030: real time      0.1026
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0309: real time      0.0310
    POTLOK:  cpu time      1.1487: real time      1.1513
    EDDIAG:  cpu time    138.8803: real time    139.4175
    CHARGE:  cpu time      0.0780: real time      0.0783
 writing wavefunctions
     LOOP+:  cpu time   1913.9638: real time   1921.6166


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


    POTLOK:  cpu time      0.3770: real time      0.3782
    SETDIJ:  cpu time      0.7667: real time      0.7680
    TRIAL :  cpu time    137.9581: real time    138.4885
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0779: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    139.1833: real time    139.7985

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2535931E-03  (-0.1652418E-03)
 number of electron      12.0000000 magnetization       0.0000003
 augmentation part       -0.0024274 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       273.17124864
  -Hartree energ DENC   =      -504.80702322
  -exchange      EXHF   =        26.47238189
  -V(xc)+E(xc)   XCENC  =       -66.89957559
  PAW double counting   =     82735.28160161   -82654.52012165
  entropy T*S    EENTRO =        -0.00128260
  eigenvalues    EBANDS =       -34.53556717
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92889501 eV

  energy without entropy =      -10.92761240  energy(sigma->0) =      -10.92846747
  exchange ACFDT corr.  =        -0.00291958  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3788: real time      0.3799
    SETDIJ:  cpu time      0.7680: real time      0.7693
    TRIAL :  cpu time    138.2373: real time    138.7655
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0778: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    139.4641: real time    139.9950

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1289536E-03  (-0.1433424E-03)
 number of electron      12.0000000 magnetization       0.0000004
 augmentation part       -0.0024242 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       273.17124864
  -Hartree energ DENC   =      -504.73143915
  -exchange      EXHF   =        26.47171120
  -V(xc)+E(xc)   XCENC  =       -66.89979863
  PAW double counting   =     82736.88373379   -82656.12225785
  entropy T*S    EENTRO =        -0.00129414
  eigenvalues    EBANDS =       -34.61037251
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92902396 eV

  energy without entropy =      -10.92772982  energy(sigma->0) =      -10.92859258
  exchange ACFDT corr.  =        -0.00292422  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3898: real time      0.3911
    SETDIJ:  cpu time      0.7684: real time      0.7698
    TRIAL :  cpu time    138.1923: real time    138.7194
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0778: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    139.4305: real time    139.9605

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1167316E-03  (-0.9956401E-04)
 number of electron      12.0000000 magnetization       0.0000005
 augmentation part       -0.0024232 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       273.17124864
  -Hartree energ DENC   =      -504.67521262
  -exchange      EXHF   =        26.47110113
  -V(xc)+E(xc)   XCENC  =       -66.90000162
  PAW double counting   =     82740.18554384   -82659.42407972
  entropy T*S    EENTRO =        -0.00130200
  eigenvalues    EBANDS =       -34.66587935
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92914069 eV

  energy without entropy =      -10.92783869  energy(sigma->0) =      -10.92870669
  exchange ACFDT corr.  =        -0.00293050  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3805: real time      0.3817
    SETDIJ:  cpu time      0.7701: real time      0.7715
    TRIAL :  cpu time    138.1925: real time    138.7230
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0778: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    139.4231: real time    139.9564

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7479192E-04  (-0.4726733E-04)
 number of electron      12.0000000 magnetization       0.0000005
 augmentation part       -0.0024237 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       273.17124864
  -Hartree energ DENC   =      -504.67334815
  -exchange      EXHF   =        26.47089523
  -V(xc)+E(xc)   XCENC  =       -66.90006986
  PAW double counting   =     82744.34042915   -82663.57901799
  entropy T*S    EENTRO =        -0.00130505
  eigenvalues    EBANDS =       -34.66748366
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92921548 eV

  energy without entropy =      -10.92791044  energy(sigma->0) =      -10.92878047
  exchange ACFDT corr.  =        -0.00293561  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3787: real time      0.3798
    SETDIJ:  cpu time      0.7666: real time      0.7679
    TRIAL :  cpu time    138.6568: real time    139.1892
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0777: real time      0.0780
    --------------------------------------------
      LOOP:  cpu time    139.8820: real time    140.4171

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3577041E-04  (-0.2345944E-04)
 number of electron      12.0000000 magnetization       0.0000006
 augmentation part       -0.0024237 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       273.17124864
  -Hartree energ DENC   =      -504.69770440
  -exchange      EXHF   =        26.47097766
  -V(xc)+E(xc)   XCENC  =       -66.90004103
  PAW double counting   =     82749.00402014   -82668.24264138
  entropy T*S    EENTRO =        -0.00130508
  eigenvalues    EBANDS =       -34.64323900
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92925126 eV

  energy without entropy =      -10.92794617  energy(sigma->0) =      -10.92881623
  exchange ACFDT corr.  =        -0.00293807  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time      0.3791: real time      0.3802
    SETDIJ:  cpu time      0.7679: real time      0.7692
    TRIAL :  cpu time    138.4499: real time    138.9821
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0780: real time      0.0783
    --------------------------------------------
      LOOP:  cpu time    139.6772: real time    140.2121

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1702593E-04  (-0.1082624E-04)
 number of electron      12.0000000 magnetization       0.0000006
 augmentation part       -0.0024227 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       273.17124864
  -Hartree energ DENC   =      -504.71527299
  -exchange      EXHF   =        26.47111669
  -V(xc)+E(xc)   XCENC  =       -66.89999175
  PAW double counting   =     82754.14142967   -82673.38005039
  entropy T*S    EENTRO =        -0.00130459
  eigenvalues    EBANDS =       -34.62587622
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92926828 eV

  energy without entropy =      -10.92796369  energy(sigma->0) =      -10.92883342
  exchange ACFDT corr.  =        -0.00293837  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time      0.3787: real time      0.3799
    SETDIJ:  cpu time      0.7674: real time      0.7688
    TRIAL :  cpu time    138.8560: real time    139.3845
    CORREC:  cpu time      0.0020: real time      0.0020
    EDDIAG:  cpu time    138.5079: real time    139.0413
    CHARGE:  cpu time      0.0782: real time      0.0785
    --------------------------------------------
      LOOP:  cpu time    278.5907: real time    279.6554

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8607809E-05  (-0.7080809E-05)
 number of electron      12.0000000 magnetization       0.0000006
 augmentation part       -0.0024207 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       273.17124864
  -Hartree energ DENC   =      -504.71709465
  -exchange      EXHF   =        26.47119657
  -V(xc)+E(xc)   XCENC  =       -66.89996482
  PAW double counting   =     82759.69181025   -82678.93041329
  entropy T*S    EENTRO =        -0.00130500
  eigenvalues    EBANDS =       -34.62418257
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92927689 eV

  energy without entropy =      -10.92797189  energy(sigma->0) =      -10.92884189
  exchange ACFDT corr.  =        -0.00293802  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0615


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3781       2 -70.4151       3 -70.4103       4 -70.3765
 
 
 
 E-fermi :   2.6681     XC(G=0):  -4.7808     alpha+bet : -8.1680

 Fermi energy:         2.6681481437

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3408      1.00000
      2     -10.0272      1.00000
      3      -7.9887      1.00000
      4      -5.2210      1.00000
      5      -1.8979      1.00000
      6       2.0628      1.00008
      7       4.5192     -0.00000
      8       6.5223     -0.00000
      9       6.7129     -0.00000
     10      10.8451      0.00000
     11      10.8525      0.00000
     12      15.5727      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0927      1.00000
      2      -9.7788      1.00000
      3      -7.7384      1.00000
      4      -4.9661      1.00000
      5      -1.6478      1.00000
      6       2.3084      1.01457
      7       4.7302     -0.00000
      8       6.7284     -0.00000
      9       6.9137     -0.00000
     10      10.9813      0.00000
     11      11.0281      0.00000
     12      12.3464      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0927      1.00000
      2      -9.7788      1.00000
      3      -7.7384      1.00000
      4      -4.9661      1.00000
      5      -1.6478      1.00000
      6       2.3084      1.01457
      7       4.7302     -0.00000
      8       6.7284     -0.00000
      9       6.9137     -0.00000
     10      10.9813      0.00000
     11      11.0281      0.00000
     12      12.3464      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0927      1.00000
      2      -9.7788      1.00000
      3      -7.7384      1.00000
      4      -4.9661      1.00000
      5      -1.6478      1.00000
      6       2.3084      1.01457
      7       4.7302     -0.00000
      8       6.7284     -0.00000
      9       6.9137     -0.00000
     10      10.9813      0.00000
     11      11.0281      0.00000
     12      12.3464      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3483      1.00000
      2      -9.0333      1.00000
      3      -6.9875      1.00000
      4      -4.2038      1.00000
      5      -0.9020      1.00000
      6       3.0103     -0.01799
      7       5.3446     -0.00000
      8       7.2792     -0.00000
      9       7.4544     -0.00000
     10       8.6073      0.00000
     11       9.4595      0.00000
     12      11.1678      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3483      1.00000
      2      -9.0333      1.00000
      3      -6.9875      1.00000
      4      -4.2038      1.00000
      5      -0.9020      1.00000
      6       3.0103     -0.01799
      7       5.3446     -0.00000
      8       7.2792     -0.00000
      9       7.4544     -0.00000
     10       8.6073      0.00000
     11       9.4595      0.00000
     12      11.1678      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3483      1.00000
      2      -9.0333      1.00000
      3      -6.9875      1.00000
      4      -4.2038      1.00000
      5      -0.9020      1.00000
      6       3.0103     -0.01799
      7       5.3446     -0.00000
      8       7.2792     -0.00000
      9       7.4544     -0.00000
     10       8.6073      0.00000
     11       9.4595      0.00000
     12      11.1678      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1058      1.00000
      2      -7.7889      1.00000
      3      -5.7344      1.00000
      4      -2.9413      1.00000
      5       0.3170      1.00000
      6       3.8628     -0.00000
      7       4.7978     -0.00000
      8       5.8459     -0.00000
      9       6.4650     -0.00000
     10       7.6392     -0.00000
     11       8.3879      0.00000
     12       8.6612      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1058      1.00000
      2      -7.7889      1.00000
      3      -5.7344      1.00000
      4      -2.9413      1.00000
      5       0.3170      1.00000
      6       3.8628     -0.00000
      7       4.7978     -0.00000
      8       5.8459     -0.00000
      9       6.4650     -0.00000
     10       7.6392     -0.00000
     11       8.3879      0.00000
     12       8.6612      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1058      1.00000
      2      -7.7889      1.00000
      3      -5.7344      1.00000
      4      -2.9413      1.00000
      5       0.3170      1.00000
      6       3.8628     -0.00000
      7       4.7978     -0.00000
      8       5.8459     -0.00000
      9       6.4650     -0.00000
     10       7.6392     -0.00000
     11       8.3879      0.00000
     12       8.6612      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3609      1.00000
      2      -6.0422      1.00000
      3      -3.9801      1.00000
      4      -1.2327      1.00000
      5       0.7967      1.00000
      6       1.9866      1.00001
      7       2.5443      0.92874
      8       4.2761     -0.00000
      9       5.7822     -0.00000
     10       6.8420     -0.00000
     11       7.8964     -0.00000
     12       9.8295      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3609      1.00000
      2      -6.0422      1.00000
      3      -3.9801      1.00000
      4      -1.2327      1.00000
      5       0.7967      1.00000
      6       1.9866      1.00001
      7       2.5443      0.92874
      8       4.2761     -0.00000
      9       5.7822     -0.00000
     10       6.8420     -0.00000
     11       7.8964     -0.00000
     12       9.8803      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3609      1.00000
      2      -6.0422      1.00000
      3      -3.9801      1.00000
      4      -1.2327      1.00000
      5       0.7967      1.00000
      6       1.9866      1.00001
      7       2.5443      0.92874
      8       4.2761     -0.00000
      9       5.7822     -0.00000
     10       6.8420     -0.00000
     11       7.8964     -0.00000
     12      10.0037      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1076      1.00000
      2      -3.7976      1.00000
      3      -2.3629      1.00000
      4      -1.8351      1.00000
      5      -0.9944      1.00000
      6       0.9246      1.00000
      7       1.5215      1.00000
      8       3.8842     -0.00000
      9       4.2865     -0.00000
     10       6.7631     -0.00000
     11       7.6842     -0.00000
     12       9.8190      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1076      1.00000
      2      -3.7976      1.00000
      3      -2.3629      1.00000
      4      -1.8351      1.00000
      5      -0.9944      1.00000
      6       0.9246      1.00000
      7       1.5215      1.00000
      8       3.8842     -0.00000
      9       4.2865     -0.00000
     10       6.7631     -0.00000
     11       7.6842     -0.00000
     12       9.8190      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1076      1.00000
      2      -3.7976      1.00000
      3      -2.3629      1.00000
      4      -1.8351      1.00000
      5      -0.9944      1.00000
      6       0.9246      1.00000
      7       1.5215      1.00000
      8       3.8842     -0.00000
      9       4.2865     -0.00000
     10       6.7631     -0.00000
     11       7.6842     -0.00000
     12       9.8190      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5965      1.00000
      2      -9.2819      1.00000
      3      -7.2379      1.00000
      4      -4.4575      1.00000
      5      -1.1498      1.00000
      6       2.7826      0.09184
      7       5.1452     -0.00000
      8       7.1299     -0.00000
      9       7.2966     -0.00000
     10      10.4420      0.00000
     11      10.4633      0.00000
     12      11.1828      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5965      1.00000
      2      -9.2819      1.00000
      3      -7.2379      1.00000
      4      -4.4575      1.00000
      5      -1.1498      1.00000
      6       2.7826      0.09184
      7       5.1452     -0.00000
      8       7.1299     -0.00000
      9       7.2966     -0.00000
     10      10.4421      0.00000
     11      10.4633      0.00000
     12      11.2522      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5965      1.00000
      2      -9.2819      1.00000
      3      -7.2379      1.00000
      4      -4.4575      1.00000
      5      -1.1498      1.00000
      6       2.7826      0.09184
      7       5.1452     -0.00000
      8       7.1299     -0.00000
      9       7.2966     -0.00000
     10      10.4420      0.00000
     11      10.4633      0.00000
     12      11.1893      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6032      1.00000
      2      -8.2871      1.00000
      3      -6.2362      1.00000
      4      -3.4449      1.00000
      5      -0.1635      1.00000
      6       3.6574     -0.00000
      7       5.8537     -0.00000
      8       6.7015     -0.00000
      9       7.7251     -0.00000
     10       7.9472     -0.00000
     11       8.2596      0.00000
     12       9.1354      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6032      1.00000
      2      -8.2871      1.00000
      3      -6.2362      1.00000
      4      -3.4449      1.00000
      5      -0.1635      1.00000
      6       3.6574     -0.00000
      7       5.8537     -0.00000
      8       6.7015     -0.00000
      9       7.7251     -0.00000
     10       7.9472     -0.00000
     11       8.2596      0.00000
     12       9.1354      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6032      1.00000
      2      -8.2871      1.00000
      3      -6.2362      1.00000
      4      -3.4449      1.00000
      5      -0.1635      1.00000
      6       3.6574     -0.00000
      7       5.8537     -0.00000
      8       6.7015     -0.00000
      9       7.7251     -0.00000
     10       7.9472     -0.00000
     11       8.2596      0.00000
     12       9.1354      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6032      1.00000
      2      -8.2871      1.00000
      3      -6.2362      1.00000
      4      -3.4449      1.00000
      5      -0.1635      1.00000
      6       3.6574     -0.00000
      7       5.8537     -0.00000
      8       6.7015     -0.00000
      9       7.7251     -0.00000
     10       7.9472     -0.00000
     11       8.2596      0.00000
     12       9.1354      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6032      1.00000
      2      -8.2871      1.00000
      3      -6.2362      1.00000
      4      -3.4449      1.00000
      5      -0.1635      1.00000
      6       3.6574     -0.00000
      7       5.8537     -0.00000
      8       6.7015     -0.00000
      9       7.7251     -0.00000
     10       7.9472     -0.00000
     11       8.2596      0.00000
     12       9.1354      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6032      1.00000
      2      -8.2871      1.00000
      3      -6.2362      1.00000
      4      -3.4449      1.00000
      5      -0.1635      1.00000
      6       3.6574     -0.00000
      7       5.8537     -0.00000
      8       6.7015     -0.00000
      9       7.7251     -0.00000
     10       7.9472     -0.00000
     11       8.2596      0.00000
     12       9.1354      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1101      1.00000
      2      -6.7919      1.00000
      3      -4.7321      1.00000
      4      -1.9454      1.00000
      5       1.2207      1.00000
      6       2.8865     -0.03207
      7       4.1450     -0.00000
      8       5.2049     -0.00000
      9       6.0529     -0.00000
     10       7.2197     -0.00000
     11       7.8530     -0.00000
     12       8.4666      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1101      1.00000
      2      -6.7919      1.00000
      3      -4.7321      1.00000
      4      -1.9454      1.00000
      5       1.2207      1.00000
      6       2.8865     -0.03207
      7       4.1450     -0.00000
      8       5.2049     -0.00000
      9       6.0529     -0.00000
     10       7.2197     -0.00000
     11       7.8530     -0.00000
     12       8.4666      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1101      1.00000
      2      -6.7919      1.00000
      3      -4.7321      1.00000
      4      -1.9454      1.00000
      5       1.2207      1.00000
      6       2.8865     -0.03207
      7       4.1450     -0.00000
      8       5.2049     -0.00000
      9       6.0529     -0.00000
     10       7.2197     -0.00000
     11       7.8530     -0.00000
     12       8.4666      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1101      1.00000
      2      -6.7919      1.00000
      3      -4.7321      1.00000
      4      -1.9454      1.00000
      5       1.2207      1.00000
      6       2.8865     -0.03207
      7       4.1450     -0.00000
      8       5.2049     -0.00000
      9       6.0529     -0.00000
     10       7.2197     -0.00000
     11       7.8530     -0.00000
     12       8.4666      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1101      1.00000
      2      -6.7919      1.00000
      3      -4.7321      1.00000
      4      -1.9454      1.00000
      5       1.2207      1.00000
      6       2.8865     -0.03207
      7       4.1450     -0.00000
      8       5.2049     -0.00000
      9       6.0529     -0.00000
     10       7.2197     -0.00000
     11       7.8530     -0.00000
     12       8.4666      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1101      1.00000
      2      -6.7919      1.00000
      3      -4.7321      1.00000
      4      -1.9454      1.00000
      5       1.2207      1.00000
      6       2.8865     -0.03207
      7       4.1450     -0.00000
      8       5.2049     -0.00000
      9       6.0529     -0.00000
     10       7.2197     -0.00000
     11       7.8530     -0.00000
     12       8.4666      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1113      1.00000
      2      -4.7943      1.00000
      3      -2.7412      1.00000
      4      -0.7301      1.00000
      5      -0.0440      1.00000
      6       1.0120      1.00000
      7       2.8339      0.00316
      8       3.4001     -0.00000
      9       5.3978     -0.00000
     10       6.6673     -0.00000
     11       7.3468     -0.00000
     12       8.2855      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1113      1.00000
      2      -4.7943      1.00000
      3      -2.7412      1.00000
      4      -0.7301      1.00000
      5      -0.0440      1.00000
      6       1.0120      1.00000
      7       2.8339      0.00316
      8       3.4001     -0.00000
      9       5.3978     -0.00000
     10       6.6673     -0.00000
     11       7.3468     -0.00000
     12       8.2856      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1113      1.00000
      2      -4.7943      1.00000
      3      -2.7412      1.00000
      4      -0.7301      1.00000
      5      -0.0440      1.00000
      6       1.0120      1.00000
      7       2.8339      0.00316
      8       3.4001     -0.00000
      9       5.3978     -0.00000
     10       6.6673     -0.00000
     11       7.3468     -0.00000
     12       8.2856      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1113      1.00000
      2      -4.7943      1.00000
      3      -2.7412      1.00000
      4      -0.7301      1.00000
      5      -0.0440      1.00000
      6       1.0120      1.00000
      7       2.8339      0.00316
      8       3.4001     -0.00000
      9       5.3978     -0.00000
     10       6.6673     -0.00000
     11       7.3468     -0.00000
     12       8.2856      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1113      1.00000
      2      -4.7943      1.00000
      3      -2.7412      1.00000
      4      -0.7301      1.00000
      5      -0.0440      1.00000
      6       1.0120      1.00000
      7       2.8339      0.00316
      8       3.4001     -0.00000
      9       5.3978     -0.00000
     10       6.6673     -0.00000
     11       7.3468     -0.00000
     12       8.2856      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1113      1.00000
      2      -4.7943      1.00000
      3      -2.7412      1.00000
      4      -0.7301      1.00000
      5      -0.0440      1.00000
      6       1.0120      1.00000
      7       2.8339      0.00316
      8       3.4001     -0.00000
      9       5.3978     -0.00000
     10       6.6673     -0.00000
     11       7.3468     -0.00000
     12       8.2856      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6381      1.00000
      2      -3.5745      1.00000
      3      -2.3732      1.00000
      4      -2.2848      1.00000
      5      -0.5698      1.00000
      6       0.2713      1.00000
      7       2.5034      0.99582
      8       2.8907     -0.03324
      9       5.3704     -0.00000
     10       5.8634     -0.00000
     11       6.9842     -0.00000
     12       8.1127     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6381      1.00000
      2      -3.5745      1.00000
      3      -2.3732      1.00000
      4      -2.2848      1.00000
      5      -0.5698      1.00000
      6       0.2713      1.00000
      7       2.5034      0.99582
      8       2.8907     -0.03324
      9       5.3704     -0.00000
     10       5.8634     -0.00000
     11       6.9842     -0.00000
     12       8.1127     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6381      1.00000
      2      -3.5745      1.00000
      3      -2.3732      1.00000
      4      -2.2848      1.00000
      5      -0.5698      1.00000
      6       0.2713      1.00000
      7       2.5034      0.99582
      8       2.8908     -0.03324
      9       5.3704     -0.00000
     10       5.8634     -0.00000
     11       6.9842     -0.00000
     12       8.1127     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3598      1.00000
      2      -7.0420      1.00000
      3      -4.9837      1.00000
      4      -2.1913      1.00000
      5       1.0341      1.00000
      6       4.3978     -0.00000
      7       5.1038     -0.00000
      8       5.6444     -0.00000
      9       6.3855     -0.00000
     10       6.5611     -0.00000
     11       7.1267     -0.00000
     12       8.0082     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3598      1.00000
      2      -7.0420      1.00000
      3      -4.9837      1.00000
      4      -2.1913      1.00000
      5       1.0341      1.00000
      6       4.3978     -0.00000
      7       5.1038     -0.00000
      8       5.6444     -0.00000
      9       6.3855     -0.00000
     10       6.5611     -0.00000
     11       7.1267     -0.00000
     12       8.0082     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3598      1.00000
      2      -7.0420      1.00000
      3      -4.9837      1.00000
      4      -2.1913      1.00000
      5       1.0341      1.00000
      6       4.3978     -0.00000
      7       5.1038     -0.00000
      8       5.6444     -0.00000
      9       6.3855     -0.00000
     10       6.5611     -0.00000
     11       7.1267     -0.00000
     12       8.0082     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6137      1.00000
      2      -5.2957      1.00000
      3      -3.2354      1.00000
      4      -0.5092      1.00000
      5       1.5052      1.00000
      6       2.6372      0.62986
      7       3.2109     -0.00042
      8       4.2520     -0.00000
      9       4.7986     -0.00000
     10       5.5748     -0.00000
     11       6.6420     -0.00000
     12       7.3662     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6137      1.00000
      2      -5.2957      1.00000
      3      -3.2354      1.00000
      4      -0.5092      1.00000
      5       1.5052      1.00000
      6       2.6372      0.62986
      7       3.2109     -0.00042
      8       4.2520     -0.00000
      9       4.7986     -0.00000
     10       5.5748     -0.00000
     11       6.6420     -0.00000
     12       7.3662     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6137      1.00000
      2      -5.2957      1.00000
      3      -3.2354      1.00000
      4      -0.5092      1.00000
      5       1.5052      1.00000
      6       2.6372      0.62985
      7       3.2109     -0.00042
      8       4.2520     -0.00000
      9       4.7986     -0.00000
     10       5.5748     -0.00000
     11       6.6420     -0.00000
     12       7.3662     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6137      1.00000
      2      -5.2957      1.00000
      3      -3.2354      1.00000
      4      -0.5092      1.00000
      5       1.5052      1.00000
      6       2.6372      0.62985
      7       3.2109     -0.00042
      8       4.2520     -0.00000
      9       4.7986     -0.00000
     10       5.5748     -0.00000
     11       6.6420     -0.00000
     12       7.3662     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6137      1.00000
      2      -5.2957      1.00000
      3      -3.2354      1.00000
      4      -0.5092      1.00000
      5       1.5052      1.00000
      6       2.6372      0.62986
      7       3.2109     -0.00042
      8       4.2520     -0.00000
      9       4.7986     -0.00000
     10       5.5748     -0.00000
     11       6.6420     -0.00000
     12       7.3662     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6137      1.00000
      2      -5.2957      1.00000
      3      -3.2354      1.00000
      4      -0.5092      1.00000
      5       1.5052      1.00000
      6       2.6372      0.62985
      7       3.2109     -0.00042
      8       4.2520     -0.00000
      9       4.7986     -0.00000
     10       5.5748     -0.00000
     11       6.6420     -0.00000
     12       7.3662     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3610      1.00000
      2      -3.0564      1.00000
      3      -1.6255      1.00000
      4      -1.1149      1.00000
      5      -0.2674      1.00000
      6       1.6188      1.00000
      7       2.1397      1.00060
      8       3.5567     -0.00000
      9       4.4698     -0.00000
     10       5.0840     -0.00000
     11       5.4903     -0.00000
     12       7.0950     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3610      1.00000
      2      -3.0564      1.00000
      3      -1.6255      1.00000
      4      -1.1149      1.00000
      5      -0.2674      1.00000
      6       1.6188      1.00000
      7       2.1397      1.00060
      8       3.5567     -0.00000
      9       4.4698     -0.00000
     10       5.0840     -0.00000
     11       5.4903     -0.00000
     12       7.0950     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3610      1.00000
      2      -3.0564      1.00000
      3      -1.6255      1.00000
      4      -1.1149      1.00000
      5      -0.2674      1.00000
      6       1.6188      1.00000
      7       2.1397      1.00060
      8       3.5567     -0.00000
      9       4.4698     -0.00000
     10       5.0840     -0.00000
     11       5.4903     -0.00000
     12       7.0950     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3610      1.00000
      2      -3.0564      1.00000
      3      -1.6255      1.00000
      4      -1.1149      1.00000
      5      -0.2674      1.00000
      6       1.6188      1.00000
      7       2.1397      1.00060
      8       3.5567     -0.00000
      9       4.4698     -0.00000
     10       5.0840     -0.00000
     11       5.4903     -0.00000
     12       7.0950     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3610      1.00000
      2      -3.0564      1.00000
      3      -1.6255      1.00000
      4      -1.1149      1.00000
      5      -0.2674      1.00000
      6       1.6188      1.00000
      7       2.1397      1.00060
      8       3.5567     -0.00000
      9       4.4698     -0.00000
     10       5.0840     -0.00000
     11       5.4903     -0.00000
     12       7.0950     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3610      1.00000
      2      -3.0564      1.00000
      3      -1.6255      1.00000
      4      -1.1149      1.00000
      5      -0.2674      1.00000
      6       1.6188      1.00000
      7       2.1397      1.00060
      8       3.5567     -0.00000
      9       4.4698     -0.00000
     10       5.0840     -0.00000
     11       5.4903     -0.00000
     12       7.0950     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6131      1.00000
      2      -3.3044      1.00000
      3      -1.2802      1.00000
      4       0.6737      1.00000
      5       0.7571      1.00000
      6       1.3369      1.00000
      7       2.1500      1.00076
      8       2.5861      0.81724
      9       4.0046     -0.00000
     10       4.7274     -0.00000
     11       4.9257     -0.00000
     12       6.8556     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6131      1.00000
      2      -3.3044      1.00000
      3      -1.2802      1.00000
      4       0.6737      1.00000
      5       0.7571      1.00000
      6       1.3369      1.00000
      7       2.1500      1.00076
      8       2.5861      0.81724
      9       4.0046     -0.00000
     10       4.7274     -0.00000
     11       4.9257     -0.00000
     12       6.8562     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6131      1.00000
      2      -3.3044      1.00000
      3      -1.2802      1.00000
      4       0.6737      1.00000
      5       0.7571      1.00000
      6       1.3369      1.00000
      7       2.1500      1.00076
      8       2.5861      0.81724
      9       4.0046     -0.00000
     10       4.7274     -0.00000
     11       4.9257     -0.00000
     12       6.8570     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1560      1.00000
      2      -2.0795      1.00000
      3      -0.8925      1.00000
      4      -0.8492      1.00000
      5       0.5651      1.00000
      6       0.7517      1.00000
      7       1.6299      1.00000
      8       1.8532      1.00000
      9       3.9883     -0.00000
     10       4.3137     -0.00000
     11       4.7049     -0.00000
     12       6.7697     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1560      1.00000
      2      -2.0795      1.00000
      3      -0.8925      1.00000
      4      -0.8492      1.00000
      5       0.5651      1.00000
      6       0.7517      1.00000
      7       1.6299      1.00000
      8       1.8532      1.00000
      9       3.9883     -0.00000
     10       4.3137     -0.00000
     11       4.7049     -0.00000
     12       6.7697     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1560      1.00000
      2      -2.0795      1.00000
      3      -0.8925      1.00000
      4      -0.8492      1.00000
      5       0.5651      1.00000
      6       0.7517      1.00000
      7       1.6299      1.00000
      8       1.8532      1.00000
      9       3.9883     -0.00000
     10       4.3137     -0.00000
     11       4.7049     -0.00000
     12       6.7697     -0.00000
 Fermi energy:         2.6681481437

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3408      1.00000
      2     -10.0272      1.00000
      3      -7.9887      1.00000
      4      -5.2210      1.00000
      5      -1.8979      1.00000
      6       2.0628      1.00008
      7       4.5192     -0.00000
      8       6.5223     -0.00000
      9       6.7129     -0.00000
     10      10.8451      0.00000
     11      10.8525      0.00000
     12      15.5711      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0927      1.00000
      2      -9.7788      1.00000
      3      -7.7384      1.00000
      4      -4.9661      1.00000
      5      -1.6478      1.00000
      6       2.3084      1.01457
      7       4.7302     -0.00000
      8       6.7284     -0.00000
      9       6.9137     -0.00000
     10      10.9813      0.00000
     11      11.0281      0.00000
     12      12.3464      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0927      1.00000
      2      -9.7788      1.00000
      3      -7.7384      1.00000
      4      -4.9661      1.00000
      5      -1.6478      1.00000
      6       2.3084      1.01457
      7       4.7302     -0.00000
      8       6.7284     -0.00000
      9       6.9137     -0.00000
     10      10.9813      0.00000
     11      11.0281      0.00000
     12      12.3464      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0927      1.00000
      2      -9.7788      1.00000
      3      -7.7384      1.00000
      4      -4.9661      1.00000
      5      -1.6478      1.00000
      6       2.3084      1.01457
      7       4.7302     -0.00000
      8       6.7284     -0.00000
      9       6.9137     -0.00000
     10      10.9813      0.00000
     11      11.0281      0.00000
     12      12.3464      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3483      1.00000
      2      -9.0333      1.00000
      3      -6.9875      1.00000
      4      -4.2038      1.00000
      5      -0.9020      1.00000
      6       3.0103     -0.01799
      7       5.3446     -0.00000
      8       7.2792     -0.00000
      9       7.4544     -0.00000
     10       8.6073      0.00000
     11       9.4595      0.00000
     12      11.1678      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3483      1.00000
      2      -9.0333      1.00000
      3      -6.9875      1.00000
      4      -4.2038      1.00000
      5      -0.9020      1.00000
      6       3.0103     -0.01799
      7       5.3446     -0.00000
      8       7.2792     -0.00000
      9       7.4544     -0.00000
     10       8.6073      0.00000
     11       9.4595      0.00000
     12      11.1678      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3483      1.00000
      2      -9.0333      1.00000
      3      -6.9875      1.00000
      4      -4.2038      1.00000
      5      -0.9020      1.00000
      6       3.0103     -0.01799
      7       5.3446     -0.00000
      8       7.2792     -0.00000
      9       7.4544     -0.00000
     10       8.6073      0.00000
     11       9.4595      0.00000
     12      11.1678      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.1058      1.00000
      2      -7.7889      1.00000
      3      -5.7344      1.00000
      4      -2.9413      1.00000
      5       0.3170      1.00000
      6       3.8628     -0.00000
      7       4.7978     -0.00000
      8       5.8459     -0.00000
      9       6.4650     -0.00000
     10       7.6392     -0.00000
     11       8.3879      0.00000
     12       8.6612      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1058      1.00000
      2      -7.7889      1.00000
      3      -5.7344      1.00000
      4      -2.9413      1.00000
      5       0.3170      1.00000
      6       3.8629     -0.00000
      7       4.7978     -0.00000
      8       5.8459     -0.00000
      9       6.4650     -0.00000
     10       7.6392     -0.00000
     11       8.3879      0.00000
     12       8.6612      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.1058      1.00000
      2      -7.7889      1.00000
      3      -5.7344      1.00000
      4      -2.9413      1.00000
      5       0.3170      1.00000
      6       3.8628     -0.00000
      7       4.7978     -0.00000
      8       5.8459     -0.00000
      9       6.4650     -0.00000
     10       7.6392     -0.00000
     11       8.3879      0.00000
     12       8.6612      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3609      1.00000
      2      -6.0422      1.00000
      3      -3.9801      1.00000
      4      -1.2327      1.00000
      5       0.7967      1.00000
      6       1.9866      1.00001
      7       2.5443      0.92874
      8       4.2761     -0.00000
      9       5.7822     -0.00000
     10       6.8420     -0.00000
     11       7.8964     -0.00000
     12       9.5343      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3609      1.00000
      2      -6.0422      1.00000
      3      -3.9801      1.00000
      4      -1.2327      1.00000
      5       0.7967      1.00000
      6       1.9866      1.00001
      7       2.5443      0.92874
      8       4.2761     -0.00000
      9       5.7822     -0.00000
     10       6.8420     -0.00000
     11       7.8964     -0.00000
     12       9.8265      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3609      1.00000
      2      -6.0422      1.00000
      3      -3.9801      1.00000
      4      -1.2327      1.00000
      5       0.7967      1.00000
      6       1.9866      1.00001
      7       2.5443      0.92874
      8       4.2761     -0.00000
      9       5.7822     -0.00000
     10       6.8420     -0.00000
     11       7.8964     -0.00000
     12       9.6473      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.1076      1.00000
      2      -3.7976      1.00000
      3      -2.3629      1.00000
      4      -1.8351      1.00000
      5      -0.9944      1.00000
      6       0.9246      1.00000
      7       1.5215      1.00000
      8       3.8842     -0.00000
      9       4.2865     -0.00000
     10       6.7631     -0.00000
     11       7.6842     -0.00000
     12       9.8190      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1076      1.00000
      2      -3.7976      1.00000
      3      -2.3629      1.00000
      4      -1.8351      1.00000
      5      -0.9944      1.00000
      6       0.9246      1.00000
      7       1.5215      1.00000
      8       3.8842     -0.00000
      9       4.2865     -0.00000
     10       6.7631     -0.00000
     11       7.6842     -0.00000
     12       9.8190      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.1076      1.00000
      2      -3.7976      1.00000
      3      -2.3629      1.00000
      4      -1.8351      1.00000
      5      -0.9944      1.00000
      6       0.9246      1.00000
      7       1.5215      1.00000
      8       3.8842     -0.00000
      9       4.2865     -0.00000
     10       6.7631     -0.00000
     11       7.6842     -0.00000
     12       9.8190      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5965      1.00000
      2      -9.2819      1.00000
      3      -7.2379      1.00000
      4      -4.4575      1.00000
      5      -1.1498      1.00000
      6       2.7826      0.09184
      7       5.1452     -0.00000
      8       7.1299     -0.00000
      9       7.2966     -0.00000
     10      10.4420      0.00000
     11      10.4633      0.00000
     12      11.1842      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5965      1.00000
      2      -9.2819      1.00000
      3      -7.2379      1.00000
      4      -4.4575      1.00000
      5      -1.1498      1.00000
      6       2.7826      0.09184
      7       5.1452     -0.00000
      8       7.1299     -0.00000
      9       7.2966     -0.00000
     10      10.4420      0.00000
     11      10.4633      0.00000
     12      11.1830      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5965      1.00000
      2      -9.2819      1.00000
      3      -7.2379      1.00000
      4      -4.4575      1.00000
      5      -1.1498      1.00000
      6       2.7826      0.09184
      7       5.1452     -0.00000
      8       7.1299     -0.00000
      9       7.2966     -0.00000
     10      10.4420      0.00000
     11      10.4633      0.00000
     12      11.1885      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6032      1.00000
      2      -8.2871      1.00000
      3      -6.2362      1.00000
      4      -3.4449      1.00000
      5      -0.1635      1.00000
      6       3.6574     -0.00000
      7       5.8537     -0.00000
      8       6.7015     -0.00000
      9       7.7251     -0.00000
     10       7.9472     -0.00000
     11       8.2595      0.00000
     12       9.1305      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6032      1.00000
      2      -8.2871      1.00000
      3      -6.2362      1.00000
      4      -3.4449      1.00000
      5      -0.1635      1.00000
      6       3.6574     -0.00000
      7       5.8537     -0.00000
      8       6.7015     -0.00000
      9       7.7251     -0.00000
     10       7.9472     -0.00000
     11       8.2595      0.00000
     12       9.1318      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6032      1.00000
      2      -8.2871      1.00000
      3      -6.2362      1.00000
      4      -3.4449      1.00000
      5      -0.1635      1.00000
      6       3.6574     -0.00000
      7       5.8537     -0.00000
      8       6.7015     -0.00000
      9       7.7251     -0.00000
     10       7.9472     -0.00000
     11       8.2595      0.00000
     12       9.1311      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.6032      1.00000
      2      -8.2871      1.00000
      3      -6.2362      1.00000
      4      -3.4449      1.00000
      5      -0.1635      1.00000
      6       3.6574     -0.00000
      7       5.8537     -0.00000
      8       6.7015     -0.00000
      9       7.7251     -0.00000
     10       7.9472     -0.00000
     11       8.2595      0.00000
     12       9.1305      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.6032      1.00000
      2      -8.2871      1.00000
      3      -6.2362      1.00000
      4      -3.4449      1.00000
      5      -0.1635      1.00000
      6       3.6574     -0.00000
      7       5.8537     -0.00000
      8       6.7015     -0.00000
      9       7.7251     -0.00000
     10       7.9472     -0.00000
     11       8.2595      0.00000
     12       9.1302      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.6032      1.00000
      2      -8.2871      1.00000
      3      -6.2362      1.00000
      4      -3.4449      1.00000
      5      -0.1635      1.00000
      6       3.6574     -0.00000
      7       5.8537     -0.00000
      8       6.7015     -0.00000
      9       7.7251     -0.00000
     10       7.9472     -0.00000
     11       8.2595      0.00000
     12       9.1307      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1101      1.00000
      2      -6.7919      1.00000
      3      -4.7321      1.00000
      4      -1.9454      1.00000
      5       1.2207      1.00000
      6       2.8865     -0.03207
      7       4.1450     -0.00000
      8       5.2049     -0.00000
      9       6.0529     -0.00000
     10       7.2197     -0.00000
     11       7.8530     -0.00000
     12       8.4666      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1101      1.00000
      2      -6.7919      1.00000
      3      -4.7321      1.00000
      4      -1.9454      1.00000
      5       1.2207      1.00000
      6       2.8865     -0.03207
      7       4.1450     -0.00000
      8       5.2049     -0.00000
      9       6.0529     -0.00000
     10       7.2197     -0.00000
     11       7.8530     -0.00000
     12       8.4666      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1101      1.00000
      2      -6.7919      1.00000
      3      -4.7321      1.00000
      4      -1.9454      1.00000
      5       1.2207      1.00000
      6       2.8865     -0.03207
      7       4.1450     -0.00000
      8       5.2049     -0.00000
      9       6.0529     -0.00000
     10       7.2197     -0.00000
     11       7.8530     -0.00000
     12       8.4666      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.1101      1.00000
      2      -6.7919      1.00000
      3      -4.7321      1.00000
      4      -1.9454      1.00000
      5       1.2207      1.00000
      6       2.8865     -0.03207
      7       4.1450     -0.00000
      8       5.2049     -0.00000
      9       6.0529     -0.00000
     10       7.2197     -0.00000
     11       7.8530     -0.00000
     12       8.4666      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.1101      1.00000
      2      -6.7919      1.00000
      3      -4.7321      1.00000
      4      -1.9454      1.00000
      5       1.2207      1.00000
      6       2.8865     -0.03207
      7       4.1450     -0.00000
      8       5.2049     -0.00000
      9       6.0529     -0.00000
     10       7.2197     -0.00000
     11       7.8530     -0.00000
     12       8.4666      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.1101      1.00000
      2      -6.7919      1.00000
      3      -4.7321      1.00000
      4      -1.9454      1.00000
      5       1.2207      1.00000
      6       2.8865     -0.03207
      7       4.1450     -0.00000
      8       5.2049     -0.00000
      9       6.0529     -0.00000
     10       7.2197     -0.00000
     11       7.8530     -0.00000
     12       8.4666      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1113      1.00000
      2      -4.7943      1.00000
      3      -2.7412      1.00000
      4      -0.7301      1.00000
      5      -0.0440      1.00000
      6       1.0120      1.00000
      7       2.8339      0.00316
      8       3.4001     -0.00000
      9       5.3978     -0.00000
     10       6.6673     -0.00000
     11       7.3468     -0.00000
     12       8.2854      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1113      1.00000
      2      -4.7943      1.00000
      3      -2.7412      1.00000
      4      -0.7301      1.00000
      5      -0.0440      1.00000
      6       1.0120      1.00000
      7       2.8339      0.00316
      8       3.4001     -0.00000
      9       5.3978     -0.00000
     10       6.6673     -0.00000
     11       7.3468     -0.00000
     12       8.2854      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1113      1.00000
      2      -4.7943      1.00000
      3      -2.7412      1.00000
      4      -0.7301      1.00000
      5      -0.0440      1.00000
      6       1.0120      1.00000
      7       2.8339      0.00316
      8       3.4001     -0.00000
      9       5.3978     -0.00000
     10       6.6673     -0.00000
     11       7.3468     -0.00000
     12       8.2854      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1113      1.00000
      2      -4.7943      1.00000
      3      -2.7412      1.00000
      4      -0.7301      1.00000
      5      -0.0440      1.00000
      6       1.0120      1.00000
      7       2.8339      0.00316
      8       3.4001     -0.00000
      9       5.3978     -0.00000
     10       6.6673     -0.00000
     11       7.3468     -0.00000
     12       8.2854      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1113      1.00000
      2      -4.7943      1.00000
      3      -2.7412      1.00000
      4      -0.7301      1.00000
      5      -0.0440      1.00000
      6       1.0120      1.00000
      7       2.8339      0.00316
      8       3.4001     -0.00000
      9       5.3978     -0.00000
     10       6.6673     -0.00000
     11       7.3468     -0.00000
     12       8.2854      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1113      1.00000
      2      -4.7943      1.00000
      3      -2.7412      1.00000
      4      -0.7301      1.00000
      5      -0.0440      1.00000
      6       1.0120      1.00000
      7       2.8339      0.00316
      8       3.4001     -0.00000
      9       5.3978     -0.00000
     10       6.6673     -0.00000
     11       7.3468     -0.00000
     12       8.2854      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6381      1.00000
      2      -3.5745      1.00000
      3      -2.3732      1.00000
      4      -2.2848      1.00000
      5      -0.5698      1.00000
      6       0.2713      1.00000
      7       2.5034      0.99582
      8       2.8908     -0.03324
      9       5.3704     -0.00000
     10       5.8634     -0.00000
     11       6.9842     -0.00000
     12       8.1127     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6381      1.00000
      2      -3.5745      1.00000
      3      -2.3732      1.00000
      4      -2.2848      1.00000
      5      -0.5698      1.00000
      6       0.2713      1.00000
      7       2.5034      0.99582
      8       2.8907     -0.03324
      9       5.3704     -0.00000
     10       5.8634     -0.00000
     11       6.9842     -0.00000
     12       8.1127     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6381      1.00000
      2      -3.5745      1.00000
      3      -2.3732      1.00000
      4      -2.2848      1.00000
      5      -0.5698      1.00000
      6       0.2713      1.00000
      7       2.5034      0.99582
      8       2.8908     -0.03324
      9       5.3704     -0.00000
     10       5.8634     -0.00000
     11       6.9842     -0.00000
     12       8.1127     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3598      1.00000
      2      -7.0420      1.00000
      3      -4.9837      1.00000
      4      -2.1913      1.00000
      5       1.0341      1.00000
      6       4.3978     -0.00000
      7       5.1038     -0.00000
      8       5.6444     -0.00000
      9       6.3855     -0.00000
     10       6.5611     -0.00000
     11       7.1267     -0.00000
     12       8.0082     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3598      1.00000
      2      -7.0420      1.00000
      3      -4.9837      1.00000
      4      -2.1913      1.00000
      5       1.0341      1.00000
      6       4.3978     -0.00000
      7       5.1038     -0.00000
      8       5.6444     -0.00000
      9       6.3855     -0.00000
     10       6.5611     -0.00000
     11       7.1267     -0.00000
     12       8.0082     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3598      1.00000
      2      -7.0420      1.00000
      3      -4.9837      1.00000
      4      -2.1913      1.00000
      5       1.0341      1.00000
      6       4.3978     -0.00000
      7       5.1038     -0.00000
      8       5.6444     -0.00000
      9       6.3855     -0.00000
     10       6.5611     -0.00000
     11       7.1267     -0.00000
     12       8.0082     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6137      1.00000
      2      -5.2957      1.00000
      3      -3.2354      1.00000
      4      -0.5092      1.00000
      5       1.5052      1.00000
      6       2.6372      0.62985
      7       3.2109     -0.00042
      8       4.2520     -0.00000
      9       4.7986     -0.00000
     10       5.5748     -0.00000
     11       6.6420     -0.00000
     12       7.3662     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6137      1.00000
      2      -5.2957      1.00000
      3      -3.2354      1.00000
      4      -0.5092      1.00000
      5       1.5052      1.00000
      6       2.6372      0.62985
      7       3.2109     -0.00042
      8       4.2520     -0.00000
      9       4.7986     -0.00000
     10       5.5748     -0.00000
     11       6.6420     -0.00000
     12       7.3662     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6137      1.00000
      2      -5.2957      1.00000
      3      -3.2354      1.00000
      4      -0.5092      1.00000
      5       1.5052      1.00000
      6       2.6372      0.62985
      7       3.2109     -0.00042
      8       4.2520     -0.00000
      9       4.7986     -0.00000
     10       5.5748     -0.00000
     11       6.6420     -0.00000
     12       7.3662     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6137      1.00000
      2      -5.2957      1.00000
      3      -3.2354      1.00000
      4      -0.5092      1.00000
      5       1.5052      1.00000
      6       2.6372      0.62985
      7       3.2109     -0.00042
      8       4.2520     -0.00000
      9       4.7986     -0.00000
     10       5.5748     -0.00000
     11       6.6420     -0.00000
     12       7.3662     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6137      1.00000
      2      -5.2957      1.00000
      3      -3.2354      1.00000
      4      -0.5092      1.00000
      5       1.5052      1.00000
      6       2.6372      0.62985
      7       3.2109     -0.00042
      8       4.2520     -0.00000
      9       4.7986     -0.00000
     10       5.5748     -0.00000
     11       6.6420     -0.00000
     12       7.3662     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6137      1.00000
      2      -5.2957      1.00000
      3      -3.2354      1.00000
      4      -0.5092      1.00000
      5       1.5052      1.00000
      6       2.6372      0.62985
      7       3.2109     -0.00042
      8       4.2520     -0.00000
      9       4.7986     -0.00000
     10       5.5748     -0.00000
     11       6.6420     -0.00000
     12       7.3662     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3610      1.00000
      2      -3.0564      1.00000
      3      -1.6255      1.00000
      4      -1.1149      1.00000
      5      -0.2674      1.00000
      6       1.6188      1.00000
      7       2.1397      1.00060
      8       3.5567     -0.00000
      9       4.4698     -0.00000
     10       5.0840     -0.00000
     11       5.4903     -0.00000
     12       7.0950     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3610      1.00000
      2      -3.0564      1.00000
      3      -1.6255      1.00000
      4      -1.1149      1.00000
      5      -0.2674      1.00000
      6       1.6188      1.00000
      7       2.1397      1.00060
      8       3.5567     -0.00000
      9       4.4698     -0.00000
     10       5.0840     -0.00000
     11       5.4903     -0.00000
     12       7.0950     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3610      1.00000
      2      -3.0564      1.00000
      3      -1.6255      1.00000
      4      -1.1149      1.00000
      5      -0.2674      1.00000
      6       1.6188      1.00000
      7       2.1397      1.00060
      8       3.5567     -0.00000
      9       4.4698     -0.00000
     10       5.0840     -0.00000
     11       5.4903     -0.00000
     12       7.0950     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3610      1.00000
      2      -3.0564      1.00000
      3      -1.6255      1.00000
      4      -1.1149      1.00000
      5      -0.2674      1.00000
      6       1.6188      1.00000
      7       2.1397      1.00060
      8       3.5567     -0.00000
      9       4.4698     -0.00000
     10       5.0840     -0.00000
     11       5.4903     -0.00000
     12       7.0950     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3610      1.00000
      2      -3.0564      1.00000
      3      -1.6255      1.00000
      4      -1.1149      1.00000
      5      -0.2674      1.00000
      6       1.6188      1.00000
      7       2.1397      1.00060
      8       3.5567     -0.00000
      9       4.4698     -0.00000
     10       5.0840     -0.00000
     11       5.4903     -0.00000
     12       7.0950     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3610      1.00000
      2      -3.0564      1.00000
      3      -1.6255      1.00000
      4      -1.1149      1.00000
      5      -0.2674      1.00000
      6       1.6188      1.00000
      7       2.1397      1.00060
      8       3.5567     -0.00000
      9       4.4698     -0.00000
     10       5.0840     -0.00000
     11       5.4903     -0.00000
     12       7.0950     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6130      1.00000
      2      -3.3044      1.00000
      3      -1.2802      1.00000
      4       0.6737      1.00000
      5       0.7571      1.00000
      6       1.3369      1.00000
      7       2.1500      1.00076
      8       2.5861      0.81724
      9       4.0046     -0.00000
     10       4.7274     -0.00000
     11       4.9257     -0.00000
     12       6.8560     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6130      1.00000
      2      -3.3044      1.00000
      3      -1.2802      1.00000
      4       0.6737      1.00000
      5       0.7571      1.00000
      6       1.3369      1.00000
      7       2.1500      1.00076
      8       2.5861      0.81724
      9       4.0046     -0.00000
     10       4.7274     -0.00000
     11       4.9257     -0.00000
     12       6.8556     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6130      1.00000
      2      -3.3044      1.00000
      3      -1.2802      1.00000
      4       0.6737      1.00000
      5       0.7571      1.00000
      6       1.3369      1.00000
      7       2.1500      1.00076
      8       2.5861      0.81723
      9       4.0046     -0.00000
     10       4.7274     -0.00000
     11       4.9257     -0.00000
     12       6.8555     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1560      1.00000
      2      -2.0795      1.00000
      3      -0.8925      1.00000
      4      -0.8492      1.00000
      5       0.5651      1.00000
      6       0.7517      1.00000
      7       1.6299      1.00000
      8       1.8532      1.00000
      9       3.9883     -0.00000
     10       4.3137     -0.00000
     11       4.7049     -0.00000
     12       6.7697     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1560      1.00000
      2      -2.0795      1.00000
      3      -0.8925      1.00000
      4      -0.8492      1.00000
      5       0.5651      1.00000
      6       0.7517      1.00000
      7       1.6299      1.00000
      8       1.8532      1.00000
      9       3.9883     -0.00000
     10       4.3137     -0.00000
     11       4.7049     -0.00000
     12       6.7697     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1560      1.00000
      2      -2.0795      1.00000
      3      -0.8925      1.00000
      4      -0.8492      1.00000
      5       0.5651      1.00000
      6       0.7517      1.00000
      7       1.6299      1.00000
      8       1.8532      1.00000
      9       3.9883     -0.00000
     10       4.3137     -0.00000
     11       4.7049     -0.00000
     12       6.7697     -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
  8.084  13.800   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.800  23.552   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.880   0.000   0.000   5.469   0.000   0.000
 -0.002  -0.003   0.000   1.880  -0.000   0.000   5.472  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
  0.000   0.000   5.469   0.000   0.000  15.775   0.000   0.000
 -0.006  -0.010   0.000   5.472  -0.000   0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.084  13.800  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.800  23.552  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.880   0.000   0.000   5.469   0.000   0.000
 -0.002  -0.003   0.000   1.880  -0.000   0.000   5.472  -0.000
  0.000   0.000   0.000  -0.000   1.880   0.000  -0.000   5.469
 -0.000  -0.000   5.469   0.000   0.000  15.775   0.000   0.000
 -0.006  -0.010   0.000   5.472  -0.000   0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
117.831 -62.921  -0.000  -0.323   0.000   0.000   0.014  -0.000
-62.921  33.599   0.000   0.163  -0.000  -0.000  -0.006   0.000
 -0.000   0.000   2.090   0.000  -0.000  -0.324  -0.000   0.000
 -0.323   0.163   0.000   1.646   0.000  -0.000  -0.253  -0.000
  0.000  -0.000  -0.000   0.000   2.090   0.000  -0.000  -0.324
  0.000  -0.000  -0.324  -0.000   0.000   0.050   0.000  -0.000
  0.014  -0.006  -0.000  -0.253  -0.000   0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.324  -0.000   0.000   0.050
 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      0.0008: real time      0.0008
    FORHF :  cpu time    101.4582: real time    101.8417
    FORNL :  cpu time      0.0456: real time      0.0458
    FORCOR:  cpu time      1.1392: real time      1.1417
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.847E-06 0.448E-06 0.155E+03   0.511E-13 0.250E-13 -.154E+03   -.608E-06 -.706E-06 -.943E+00
   0.221E-05 -.118E-06 0.510E+02   -.137E-12 -.733E-13 -.515E+02   -.269E-05 0.383E-06 0.484E+00
   0.380E-05 0.444E-05 -.513E+02   0.131E-12 0.724E-13 0.518E+02   -.476E-05 -.458E-05 -.424E+00
   -.281E-06 0.428E-05 -.155E+03   -.412E-13 -.248E-13 0.154E+03   -.122E-05 -.443E-05 0.875E+00
 -----------------------------------------------------------------------------------------------
   0.672E-05 0.935E-05 0.161E-03   0.416E-14 -.674E-15 0.000E+00   -.927E-05 -.934E-05 -.693E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000001     -0.000000     -0.034986
      1.42873      0.82488      2.33353        -0.000001     -0.000000      0.008190
      2.85746      1.64976      4.67822        -0.000000     -0.000000      0.028978
      0.00000      0.00000      7.02411         0.000000      0.000001     -0.002183
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000000     -0.007758


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92927689 eV

  energy  without entropy=      -10.92797189  energy(sigma->0) =      -10.92884189
 
 d Force = 0.1222793E-03[ 0.115E-03, 0.130E-03]  d Energy = 0.1220425E-03 0.237E-06
 d Force = 0.4653585E+00[ 0.465E+00, 0.466E+00]  d Ewald  = 0.4653574E+00 0.107E-05


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


    POTLOK:  cpu time      1.1453: real time      1.1478


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000122  1 .order   -0.000122   -0.000130   -0.000115
  (g-gl).g = 0.537E-04      g.g   = 0.589E-04  gl.gl    = 0.657E-04
 g(Force)  = 0.589E-04   g(Stress)= 0.000E+00 ortho     = 0.728E-05
 gamma     =   0.81620
 trial     =   1.99739
 opt step  =   7.98955  (harmonic =  17.75066) maximal distance =0.01370427
 next E    =   -10.929731   (d E  =  -0.00058)


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


    WAVPRE:  cpu time      0.0031: real time      0.0949
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0308: real time      0.0309
    POTLOK:  cpu time      1.1464: real time      1.1488
    EDDIAG:  cpu time    138.5957: real time    139.1389
    CHARGE:  cpu time      0.0776: real time      0.0778
 writing wavefunctions
     LOOP+:  cpu time   1359.7347: real time   1365.2887


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


    POTLOK:  cpu time      0.3765: real time      0.3776
    SETDIJ:  cpu time      0.7668: real time      0.7682
    TRIAL :  cpu time    138.5914: real time    139.1301
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0777: real time      0.0780
    --------------------------------------------
      LOOP:  cpu time    139.8161: real time    140.4494

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.3258232E-02  (-0.1588319E-02)
 number of electron      12.0000000 magnetization       0.0000002
 augmentation part       -0.0025422 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.77729266
  -Hartree energ DENC   =      -503.86407342
  -exchange      EXHF   =        26.46479851
  -V(xc)+E(xc)   XCENC  =       -66.90192171
  PAW double counting   =     82646.61423854   -82565.85222564
  entropy T*S    EENTRO =        -0.00160052
  eigenvalues    EBANDS =       -34.07198592
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92601005 eV

  energy without entropy =      -10.92440953  energy(sigma->0) =      -10.92547654
  exchange ACFDT corr.  =        -0.00306282  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3779: real time      0.3791
    SETDIJ:  cpu time      0.7671: real time      0.7684
    TRIAL :  cpu time    137.9008: real time    138.4348
    CORREC:  cpu time      0.0019: real time      0.0020
    CHARGE:  cpu time      0.0777: real time      0.0780
    --------------------------------------------
      LOOP:  cpu time    139.1259: real time    139.6626

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1227983E-02  (-0.1248177E-02)
 number of electron      12.0000000 magnetization       0.0000002
 augmentation part       -0.0025307 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.77729266
  -Hartree energ DENC   =      -503.45158002
  -exchange      EXHF   =        26.46181025
  -V(xc)+E(xc)   XCENC  =       -66.90294772
  PAW double counting   =     82639.76860382   -82559.00648925
  entropy T*S    EENTRO =        -0.00163536
  eigenvalues    EBANDS =       -34.48176041
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92723803 eV

  energy without entropy =      -10.92560267  energy(sigma->0) =      -10.92669291
  exchange ACFDT corr.  =        -0.00307829  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3783: real time      0.3795
    SETDIJ:  cpu time      0.7667: real time      0.7680
    TRIAL :  cpu time    138.2246: real time    138.7566
    CORREC:  cpu time      0.0021: real time      0.0021
    CHARGE:  cpu time      0.0777: real time      0.0780
    --------------------------------------------
      LOOP:  cpu time    139.4498: real time    139.9845

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9774156E-03  (-0.8473535E-03)
 number of electron      12.0000000 magnetization       0.0000003
 augmentation part       -0.0025283 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.77729266
  -Hartree energ DENC   =      -503.15989138
  -exchange      EXHF   =        26.45926482
  -V(xc)+E(xc)   XCENC  =       -66.90381588
  PAW double counting   =     82635.56408849   -82554.80191397
  entropy T*S    EENTRO =        -0.00165130
  eigenvalues    EBANDS =       -34.77103798
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92821545 eV

  energy without entropy =      -10.92656414  energy(sigma->0) =      -10.92766501
  exchange ACFDT corr.  =        -0.00309658  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3787: real time      0.3800
    SETDIJ:  cpu time      0.7667: real time      0.7680
    TRIAL :  cpu time    138.3820: real time    138.9169
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0779: real time      0.0782
    --------------------------------------------
      LOOP:  cpu time    139.6076: real time    140.1453

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6507383E-03  (-0.4486618E-03)
 number of electron      12.0000000 magnetization       0.0000004
 augmentation part       -0.0025304 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.77729266
  -Hartree energ DENC   =      -503.16693204
  -exchange      EXHF   =        26.45860000
  -V(xc)+E(xc)   XCENC  =       -66.90405056
  PAW double counting   =     82637.36236089   -82556.60017676
  entropy T*S    EENTRO =        -0.00165136
  eigenvalues    EBANDS =       -34.76374223
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92886619 eV

  energy without entropy =      -10.92721483  energy(sigma->0) =      -10.92831573
  exchange ACFDT corr.  =        -0.00310716  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3783: real time      0.3796
    SETDIJ:  cpu time      0.7671: real time      0.7685
    TRIAL :  cpu time    138.7332: real time    139.2714
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0779: real time      0.0782
    --------------------------------------------
      LOOP:  cpu time    139.9587: real time    140.4999

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3328012E-03  (-0.2037034E-03)
 number of electron      12.0000000 magnetization       0.0000006
 augmentation part       -0.0025313 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.77729266
  -Hartree energ DENC   =      -503.30601887
  -exchange      EXHF   =        26.45914789
  -V(xc)+E(xc)   XCENC  =       -66.90387631
  PAW double counting   =     82646.30423649   -82565.54216615
  entropy T*S    EENTRO =        -0.00164502
  eigenvalues    EBANDS =       -34.62559648
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92919899 eV

  energy without entropy =      -10.92755397  energy(sigma->0) =      -10.92865065
  exchange ACFDT corr.  =        -0.00310932  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time      0.3781: real time      0.3793
    SETDIJ:  cpu time      0.7668: real time      0.7681
    TRIAL :  cpu time    138.7341: real time    139.2652
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0779: real time      0.0783
    --------------------------------------------
      LOOP:  cpu time    139.9592: real time    140.4931

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1468173E-03  (-0.9974686E-04)
 number of electron      12.0000000 magnetization       0.0000007
 augmentation part       -0.0025280 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.77729266
  -Hartree energ DENC   =      -503.39380611
  -exchange      EXHF   =        26.45981208
  -V(xc)+E(xc)   XCENC  =       -66.90365207
  PAW double counting   =     82660.23579730   -82579.47383210
  entropy T*S    EENTRO =        -0.00163971
  eigenvalues    EBANDS =       -34.53874571
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92934580 eV

  energy without entropy =      -10.92770610  energy(sigma->0) =      -10.92879924
  exchange ACFDT corr.  =        -0.00310634  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time      0.3784: real time      0.3799
    SETDIJ:  cpu time      0.7694: real time      0.7708
    TRIAL :  cpu time    138.5018: real time    139.0352
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0778: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    139.7297: real time    140.2662

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7862344E-04  (-0.6261386E-04)
 number of electron      12.0000000 magnetization       0.0000008
 augmentation part       -0.0025218 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.77729266
  -Hartree energ DENC   =      -503.38937356
  -exchange      EXHF   =        26.46008449
  -V(xc)+E(xc)   XCENC  =       -66.90355501
  PAW double counting   =     82676.87257335   -82596.11064038
  entropy T*S    EENTRO =        -0.00163893
  eigenvalues    EBANDS =       -34.54359944
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92942443 eV

  energy without entropy =      -10.92778550  energy(sigma->0) =      -10.92887812
  exchange ACFDT corr.  =        -0.00310241  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time      0.3788: real time      0.3800
    SETDIJ:  cpu time      0.7691: real time      0.7704
    TRIAL :  cpu time    138.5007: real time    139.0285
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0781: real time      0.0783
    --------------------------------------------
      LOOP:  cpu time    139.7289: real time    140.2594

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4845085E-04  (-0.3617829E-04)
 number of electron      12.0000000 magnetization       0.0000008
 augmentation part       -0.0025145 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.77729266
  -Hartree energ DENC   =      -503.34965728
  -exchange      EXHF   =        26.46004321
  -V(xc)+E(xc)   XCENC  =       -66.90356456
  PAW double counting   =     82693.97340296   -82613.21151441
  entropy T*S    EENTRO =        -0.00164219
  eigenvalues    EBANDS =       -34.58326968
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92947288 eV

  energy without entropy =      -10.92783069  energy(sigma->0) =      -10.92892548
  exchange ACFDT corr.  =        -0.00310083  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3788: real time      0.3800
    SETDIJ:  cpu time      0.7677: real time      0.7690
    TRIAL :  cpu time    138.6059: real time    139.1366
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0780: real time      0.0783
    --------------------------------------------
      LOOP:  cpu time    139.8327: real time    140.3661

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3007407E-04  (-0.2527863E-04)
 number of electron      12.0000000 magnetization       0.0000008
 augmentation part       -0.0025074 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.77729266
  -Hartree energ DENC   =      -503.33145107
  -exchange      EXHF   =        26.45993291
  -V(xc)+E(xc)   XCENC  =       -66.90359776
  PAW double counting   =     82709.99706775   -82629.23511867
  entropy T*S    EENTRO =        -0.00164716
  eigenvalues    EBANDS =       -34.60141974
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92950295 eV

  energy without entropy =      -10.92785579  energy(sigma->0) =      -10.92895390
  exchange ACFDT corr.  =        -0.00310224  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  10)  ---------------------------------------


    POTLOK:  cpu time      0.3777: real time      0.3789
    SETDIJ:  cpu time      0.7679: real time      0.7692
    TRIAL :  cpu time    138.4326: real time    138.9671
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0777: real time      0.0780
    --------------------------------------------
      LOOP:  cpu time    139.6582: real time    140.1955

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2046697E-04  (-0.1352967E-04)
 number of electron      12.0000000 magnetization       0.0000008
 augmentation part       -0.0025011 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.77729266
  -Hartree energ DENC   =      -503.34068508
  -exchange      EXHF   =        26.45986053
  -V(xc)+E(xc)   XCENC  =       -66.90361785
  PAW double counting   =     82724.78379943   -82644.02186045
  entropy T*S    EENTRO =        -0.00165177
  eigenvalues    EBANDS =       -34.59209865
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92952342 eV

  energy without entropy =      -10.92787165  energy(sigma->0) =      -10.92897283
  exchange ACFDT corr.  =        -0.00310523  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  11)  ---------------------------------------


    POTLOK:  cpu time      0.3785: real time      0.3797
    SETDIJ:  cpu time      0.7700: real time      0.7714
    TRIAL :  cpu time    138.5183: real time    139.0476
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0778: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    139.7469: real time    140.2789

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1051667E-04  (-0.6454653E-05)
 number of electron      12.0000000 magnetization       0.0000008
 augmentation part       -0.0024960 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.77729266
  -Hartree energ DENC   =      -503.35346312
  -exchange      EXHF   =        26.45981778
  -V(xc)+E(xc)   XCENC  =       -66.90362825
  PAW double counting   =     82737.75664504   -82656.99467290
  entropy T*S    EENTRO =        -0.00165508
  eigenvalues    EBANDS =       -34.57930654
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92953394 eV

  energy without entropy =      -10.92787886  energy(sigma->0) =      -10.92898224
  exchange ACFDT corr.  =        -0.00310809  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(  12)  ---------------------------------------


    POTLOK:  cpu time      0.3785: real time      0.3797
    SETDIJ:  cpu time      0.7683: real time      0.7697
    TRIAL :  cpu time    138.8748: real time    139.4056
    CORREC:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time    138.9652: real time    139.4995
    CHARGE:  cpu time      0.0775: real time      0.0778
    --------------------------------------------
      LOOP:  cpu time    279.0666: real time    280.1345

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5011534E-05  (-0.3168018E-05)
 number of electron      12.0000000 magnetization       0.0000008
 augmentation part       -0.0024918 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       271.77729266
  -Hartree energ DENC   =      -503.35467635
  -exchange      EXHF   =        26.45975374
  -V(xc)+E(xc)   XCENC  =       -66.90363689
  PAW double counting   =     82748.72730522   -82667.96533162
  entropy T*S    EENTRO =        -0.00165724
  eigenvalues    EBANDS =       -34.57805385
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92953895 eV

  energy without entropy =      -10.92788171  energy(sigma->0) =      -10.92898653
  exchange ACFDT corr.  =        -0.00310995  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0834


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3781       2 -70.4128       3 -70.4124       4 -70.3792
 
 
 
 E-fermi :   2.6692     XC(G=0):  -4.7824     alpha+bet : -8.1680

 Fermi energy:         2.6692291269

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3307      1.00000
      2     -10.0206      1.00000
      3      -7.9877      1.00000
      4      -5.2281      1.00000
      5      -1.9004      1.00000
      6       2.0498      1.00005
      7       4.5142     -0.00000
      8       6.5202     -0.00000
      9       6.7075     -0.00000
     10      10.8455      0.00000
     11      10.8463      0.00000
     12      15.5819      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0826      1.00000
      2      -9.7722      1.00000
      3      -7.7374      1.00000
      4      -4.9731      1.00000
      5      -1.6502      1.00000
      6       2.2957      1.01210
      7       4.7253     -0.00000
      8       6.7265     -0.00000
      9       6.9084     -0.00000
     10      10.9775      0.00000
     11      11.0273      0.00000
     12      12.3547      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0826      1.00000
      2      -9.7722      1.00000
      3      -7.7374      1.00000
      4      -4.9731      1.00000
      5      -1.6502      1.00000
      6       2.2957      1.01210
      7       4.7253     -0.00000
      8       6.7265     -0.00000
      9       6.9084     -0.00000
     10      10.9775      0.00000
     11      11.0273      0.00000
     12      12.3547      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0826      1.00000
      2      -9.7722      1.00000
      3      -7.7374      1.00000
      4      -4.9731      1.00000
      5      -1.6502      1.00000
      6       2.2957      1.01210
      7       4.7253     -0.00000
      8       6.7265     -0.00000
      9       6.9084     -0.00000
     10      10.9775      0.00000
     11      11.0273      0.00000
     12      12.3547      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3381      1.00000
      2      -9.0266      1.00000
      3      -6.9864      1.00000
      4      -4.2107      1.00000
      5      -0.9041      1.00000
      6       2.9987     -0.02075
      7       5.3400     -0.00000
      8       7.2783     -0.00000
      9       7.4508     -0.00000
     10       8.6142      0.00000
     11       9.4659      0.00000
     12      11.1678      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3381      1.00000
      2      -9.0266      1.00000
      3      -6.9864      1.00000
      4      -4.2107      1.00000
      5      -0.9041      1.00000
      6       2.9987     -0.02075
      7       5.3400     -0.00000
      8       7.2783     -0.00000
      9       7.4508     -0.00000
     10       8.6142      0.00000
     11       9.4659      0.00000
     12      11.1678      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3381      1.00000
      2      -9.0266      1.00000
      3      -6.9864      1.00000
      4      -4.2107      1.00000
      5      -0.9041      1.00000
      6       2.9987     -0.02075
      7       5.3400     -0.00000
      8       7.2783     -0.00000
      9       7.4508     -0.00000
     10       8.6142      0.00000
     11       9.4659      0.00000
     12      11.1678      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0956      1.00000
      2      -7.7820      1.00000
      3      -5.7331      1.00000
      4      -2.9480      1.00000
      5       0.3154      1.00000
      6       3.8596     -0.00000
      7       4.8011     -0.00000
      8       5.8516     -0.00000
      9       6.4613     -0.00000
     10       7.6410     -0.00000
     11       8.3860      0.00000
     12       8.6559      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0956      1.00000
      2      -7.7820      1.00000
      3      -5.7331      1.00000
      4      -2.9480      1.00000
      5       0.3154      1.00000
      6       3.8596     -0.00000
      7       4.8011     -0.00000
      8       5.8516     -0.00000
      9       6.4613     -0.00000
     10       7.6410     -0.00000
     11       8.3860      0.00000
     12       8.6559      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0956      1.00000
      2      -7.7820      1.00000
      3      -5.7331      1.00000
      4      -2.9480      1.00000
      5       0.3154      1.00000
      6       3.8596     -0.00000
      7       4.8011     -0.00000
      8       5.8516     -0.00000
      9       6.4613     -0.00000
     10       7.6410     -0.00000
     11       8.3860      0.00000
     12       8.6559      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3505      1.00000
      2      -6.0351      1.00000
      3      -3.9785      1.00000
      4      -1.2385      1.00000
      5       0.8061      1.00000
      6       1.9897      1.00001
      7       2.5475      0.92376
      8       4.2776     -0.00000
      9       5.7729     -0.00000
     10       6.8355     -0.00000
     11       7.8925     -0.00000
     12       9.7563      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3505      1.00000
      2      -6.0351      1.00000
      3      -3.9785      1.00000
      4      -1.2385      1.00000
      5       0.8061      1.00000
      6       1.9897      1.00001
      7       2.5475      0.92376
      8       4.2776     -0.00000
      9       5.7729     -0.00000
     10       6.8355     -0.00000
     11       7.8925     -0.00000
     12       9.8122      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3505      1.00000
      2      -6.0351      1.00000
      3      -3.9785      1.00000
      4      -1.2385      1.00000
      5       0.8061      1.00000
      6       1.9897      1.00001
      7       2.5475      0.92376
      8       4.2776     -0.00000
      9       5.7729     -0.00000
     10       6.8355     -0.00000
     11       7.8925     -0.00000
     12       9.9439      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0970      1.00000
      2      -3.7902      1.00000
      3      -2.3521      1.00000
      4      -1.8321      1.00000
      5      -0.9884      1.00000
      6       0.9233      1.00000
      7       1.5180      1.00000
      8       3.8778     -0.00000
      9       4.2850     -0.00000
     10       6.7608     -0.00000
     11       7.6757     -0.00000
     12       9.8290      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0970      1.00000
      2      -3.7902      1.00000
      3      -2.3521      1.00000
      4      -1.8321      1.00000
      5      -0.9884      1.00000
      6       0.9233      1.00000
      7       1.5180      1.00000
      8       3.8778     -0.00000
      9       4.2850     -0.00000
     10       6.7608     -0.00000
     11       7.6757     -0.00000
     12       9.8290      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0970      1.00000
      2      -3.7902      1.00000
      3      -2.3521      1.00000
      4      -1.8321      1.00000
      5      -0.9884      1.00000
      6       0.9233      1.00000
      7       1.5180      1.00000
      8       3.8778     -0.00000
      9       4.2850     -0.00000
     10       6.7608     -0.00000
     11       7.6757     -0.00000
     12       9.8290      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5864      1.00000
      2      -9.2752      1.00000
      3      -7.2368      1.00000
      4      -4.4645      1.00000
      5      -1.1520      1.00000
      6       2.7706      0.12448
      7       5.1405     -0.00000
      8       7.1281     -0.00000
      9       7.2918     -0.00000
     10      10.4509      0.00000
     11      10.4723      0.00000
     12      11.1847      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5864      1.00000
      2      -9.2752      1.00000
      3      -7.2368      1.00000
      4      -4.4645      1.00000
      5      -1.1520      1.00000
      6       2.7706      0.12447
      7       5.1405     -0.00000
      8       7.1281     -0.00000
      9       7.2918     -0.00000
     10      10.4508      0.00000
     11      10.4724      0.00000
     12      11.2539      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5864      1.00000
      2      -9.2752      1.00000
      3      -7.2368      1.00000
      4      -4.4645      1.00000
      5      -1.1520      1.00000
      6       2.7706      0.12448
      7       5.1405     -0.00000
      8       7.1281     -0.00000
      9       7.2918     -0.00000
     10      10.4509      0.00000
     11      10.4723      0.00000
     12      11.1886      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5930      1.00000
      2      -8.2803      1.00000
      3      -6.2349      1.00000
      4      -3.4516      1.00000
      5      -0.1654      1.00000
      6       3.6473     -0.00000
      7       5.8514     -0.00000
      8       6.7087     -0.00000
      9       7.7295     -0.00000
     10       7.9475     -0.00000
     11       8.2573      0.00000
     12       9.1390      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5930      1.00000
      2      -8.2803      1.00000
      3      -6.2349      1.00000
      4      -3.4516      1.00000
      5      -0.1654      1.00000
      6       3.6473     -0.00000
      7       5.8514     -0.00000
      8       6.7087     -0.00000
      9       7.7295     -0.00000
     10       7.9475     -0.00000
     11       8.2573      0.00000
     12       9.1390      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5930      1.00000
      2      -8.2803      1.00000
      3      -6.2349      1.00000
      4      -3.4516      1.00000
      5      -0.1654      1.00000
      6       3.6473     -0.00000
      7       5.8514     -0.00000
      8       6.7087     -0.00000
      9       7.7295     -0.00000
     10       7.9475     -0.00000
     11       8.2573      0.00000
     12       9.1390      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5930      1.00000
      2      -8.2803      1.00000
      3      -6.2349      1.00000
      4      -3.4516      1.00000
      5      -0.1654      1.00000
      6       3.6473     -0.00000
      7       5.8514     -0.00000
      8       6.7087     -0.00000
      9       7.7295     -0.00000
     10       7.9475     -0.00000
     11       8.2573      0.00000
     12       9.1390      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5930      1.00000
      2      -8.2803      1.00000
      3      -6.2349      1.00000
      4      -3.4516      1.00000
      5      -0.1654      1.00000
      6       3.6473     -0.00000
      7       5.8514     -0.00000
      8       6.7087     -0.00000
      9       7.7295     -0.00000
     10       7.9475     -0.00000
     11       8.2573      0.00000
     12       9.1390      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5930      1.00000
      2      -8.2803      1.00000
      3      -6.2349      1.00000
      4      -3.4516      1.00000
      5      -0.1654      1.00000
      6       3.6473     -0.00000
      7       5.8514     -0.00000
      8       6.7087     -0.00000
      9       7.7295     -0.00000
     10       7.9475     -0.00000
     11       8.2573      0.00000
     12       9.1390      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0998      1.00000
      2      -6.7850      1.00000
      3      -4.7307      1.00000
      4      -1.9518      1.00000
      5       1.2202      1.00000
      6       2.8955     -0.03380
      7       4.1516     -0.00000
      8       5.1964     -0.00000
      9       6.0546     -0.00000
     10       7.2175     -0.00000
     11       7.8590     -0.00000
     12       8.4646      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0998      1.00000
      2      -6.7850      1.00000
      3      -4.7307      1.00000
      4      -1.9518      1.00000
      5       1.2202      1.00000
      6       2.8955     -0.03380
      7       4.1516     -0.00000
      8       5.1964     -0.00000
      9       6.0546     -0.00000
     10       7.2175     -0.00000
     11       7.8590     -0.00000
     12       8.4646      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0998      1.00000
      2      -6.7850      1.00000
      3      -4.7307      1.00000
      4      -1.9518      1.00000
      5       1.2202      1.00000
      6       2.8955     -0.03380
      7       4.1516     -0.00000
      8       5.1964     -0.00000
      9       6.0546     -0.00000
     10       7.2175     -0.00000
     11       7.8590     -0.00000
     12       8.4646      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0998      1.00000
      2      -6.7850      1.00000
      3      -4.7307      1.00000
      4      -1.9518      1.00000
      5       1.2202      1.00000
      6       2.8955     -0.03380
      7       4.1516     -0.00000
      8       5.1964     -0.00000
      9       6.0546     -0.00000
     10       7.2175     -0.00000
     11       7.8590     -0.00000
     12       8.4646      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0998      1.00000
      2      -6.7850      1.00000
      3      -4.7307      1.00000
      4      -1.9518      1.00000
      5       1.2202      1.00000
      6       2.8955     -0.03380
      7       4.1516     -0.00000
      8       5.1964     -0.00000
      9       6.0546     -0.00000
     10       7.2175     -0.00000
     11       7.8590     -0.00000
     12       8.4646      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0998      1.00000
      2      -6.7850      1.00000
      3      -4.7307      1.00000
      4      -1.9518      1.00000
      5       1.2202      1.00000
      6       2.8955     -0.03380
      7       4.1516     -0.00000
      8       5.1964     -0.00000
      9       6.0546     -0.00000
     10       7.2175     -0.00000
     11       7.8590     -0.00000
     12       8.4646      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1008      1.00000
      2      -4.7871      1.00000
      3      -2.7394      1.00000
      4      -0.7215      1.00000
      5      -0.0445      1.00000
      6       1.0157      1.00000
      7       2.8354      0.00258
      8       3.3986     -0.00000
      9       5.3928     -0.00000
     10       6.6635     -0.00000
     11       7.3503     -0.00000
     12       8.2831      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1008      1.00000
      2      -4.7871      1.00000
      3      -2.7394      1.00000
      4      -0.7215      1.00000
      5      -0.0445      1.00000
      6       1.0157      1.00000
      7       2.8354      0.00258
      8       3.3986     -0.00000
      9       5.3928     -0.00000
     10       6.6635     -0.00000
     11       7.3503     -0.00000
     12       8.2831      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1008      1.00000
      2      -4.7871      1.00000
      3      -2.7394      1.00000
      4      -0.7215      1.00000
      5      -0.0445      1.00000
      6       1.0157      1.00000
      7       2.8354      0.00258
      8       3.3986     -0.00000
      9       5.3928     -0.00000
     10       6.6635     -0.00000
     11       7.3503     -0.00000
     12       8.2831      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1008      1.00000
      2      -4.7871      1.00000
      3      -2.7394      1.00000
      4      -0.7215      1.00000
      5      -0.0445      1.00000
      6       1.0157      1.00000
      7       2.8354      0.00258
      8       3.3986     -0.00000
      9       5.3928     -0.00000
     10       6.6635     -0.00000
     11       7.3503     -0.00000
     12       8.2831      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1008      1.00000
      2      -4.7871      1.00000
      3      -2.7394      1.00000
      4      -0.7215      1.00000
      5      -0.0445      1.00000
      6       1.0157      1.00000
      7       2.8354      0.00258
      8       3.3986     -0.00000
      9       5.3928     -0.00000
     10       6.6635     -0.00000
     11       7.3503     -0.00000
     12       8.2831      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1008      1.00000
      2      -4.7871      1.00000
      3      -2.7394      1.00000
      4      -0.7215      1.00000
      5      -0.0445      1.00000
      6       1.0157      1.00000
      7       2.8354      0.00258
      8       3.3986     -0.00000
      9       5.3928     -0.00000
     10       6.6635     -0.00000
     11       7.3503     -0.00000
     12       8.2831      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6273      1.00000
      2      -3.5638      1.00000
      3      -2.3652      1.00000
      4      -2.2777      1.00000
      5      -0.5674      1.00000
      6       0.2720      1.00000
      7       2.4978      1.00310
      8       2.8839     -0.03122
      9       5.3706     -0.00000
     10       5.8606     -0.00000
     11       6.9923     -0.00000
     12       8.1162     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6273      1.00000
      2      -3.5638      1.00000
      3      -2.3652      1.00000
      4      -2.2777      1.00000
      5      -0.5674      1.00000
      6       0.2720      1.00000
      7       2.4978      1.00310
      8       2.8839     -0.03122
      9       5.3706     -0.00000
     10       5.8606     -0.00000
     11       6.9923     -0.00000
     12       8.1162     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6273      1.00000
      2      -3.5638      1.00000
      3      -2.3652      1.00000
      4      -2.2777      1.00000
      5      -0.5674      1.00000
      6       0.2720      1.00000
      7       2.4978      1.00310
      8       2.8839     -0.03123
      9       5.3706     -0.00000
     10       5.8606     -0.00000
     11       6.9923     -0.00000
     12       8.1162     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3495      1.00000
      2      -7.0351      1.00000
      3      -4.9823      1.00000
      4      -2.1978      1.00000
      5       1.0329      1.00000
      6       4.3959     -0.00000
      7       5.1134     -0.00000
      8       5.6485     -0.00000
      9       6.3923     -0.00000
     10       6.5654     -0.00000
     11       7.1234     -0.00000
     12       8.0100     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3495      1.00000
      2      -7.0351      1.00000
      3      -4.9823      1.00000
      4      -2.1978      1.00000
      5       1.0329      1.00000
      6       4.3959     -0.00000
      7       5.1134     -0.00000
      8       5.6485     -0.00000
      9       6.3923     -0.00000
     10       6.5654     -0.00000
     11       7.1234     -0.00000
     12       8.0100     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3495      1.00000
      2      -7.0351      1.00000
      3      -4.9823      1.00000
      4      -2.1978      1.00000
      5       1.0329      1.00000
      6       4.3959     -0.00000
      7       5.1134     -0.00000
      8       5.6485     -0.00000
      9       6.3923     -0.00000
     10       6.5654     -0.00000
     11       7.1234     -0.00000
     12       8.0100     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6032      1.00000
      2      -5.2885      1.00000
      3      -3.2337      1.00000
      4      -0.5147      1.00000
      5       1.5146      1.00000
      6       2.6408      0.61959
      7       3.2149     -0.00039
      8       4.2608     -0.00000
      9       4.8017     -0.00000
     10       5.5794     -0.00000
     11       6.6335     -0.00000
     12       7.3643     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6032      1.00000
      2      -5.2885      1.00000
      3      -3.2337      1.00000
      4      -0.5147      1.00000
      5       1.5146      1.00000
      6       2.6408      0.61959
      7       3.2149     -0.00039
      8       4.2608     -0.00000
      9       4.8017     -0.00000
     10       5.5794     -0.00000
     11       6.6335     -0.00000
     12       7.3643     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6032      1.00000
      2      -5.2885      1.00000
      3      -3.2337      1.00000
      4      -0.5147      1.00000
      5       1.5146      1.00000
      6       2.6408      0.61959
      7       3.2149     -0.00039
      8       4.2608     -0.00000
      9       4.8017     -0.00000
     10       5.5794     -0.00000
     11       6.6335     -0.00000
     12       7.3643     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6032      1.00000
      2      -5.2885      1.00000
      3      -3.2337      1.00000
      4      -0.5147      1.00000
      5       1.5146      1.00000
      6       2.6408      0.61958
      7       3.2149     -0.00039
      8       4.2608     -0.00000
      9       4.8017     -0.00000
     10       5.5794     -0.00000
     11       6.6335     -0.00000
     12       7.3643     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6032      1.00000
      2      -5.2885      1.00000
      3      -3.2337      1.00000
      4      -0.5147      1.00000
      5       1.5146      1.00000
      6       2.6408      0.61959
      7       3.2149     -0.00039
      8       4.2608     -0.00000
      9       4.8017     -0.00000
     10       5.5794     -0.00000
     11       6.6335     -0.00000
     12       7.3643     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6032      1.00000
      2      -5.2885      1.00000
      3      -3.2337      1.00000
      4      -0.5147      1.00000
      5       1.5146      1.00000
      6       2.6408      0.61959
      7       3.2149     -0.00039
      8       4.2608     -0.00000
      9       4.8017     -0.00000
     10       5.5794     -0.00000
     11       6.6335     -0.00000
     12       7.3643     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3503      1.00000
      2      -3.0489      1.00000
      3      -1.6148      1.00000
      4      -1.1117      1.00000
      5      -0.2614      1.00000
      6       1.6176      1.00000
      7       2.1378      1.00056
      8       3.5646     -0.00000
      9       4.4687     -0.00000
     10       5.0827     -0.00000
     11       5.4928     -0.00000
     12       7.0958     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3503      1.00000
      2      -3.0489      1.00000
      3      -1.6148      1.00000
      4      -1.1117      1.00000
      5      -0.2614      1.00000
      6       1.6176      1.00000
      7       2.1378      1.00056
      8       3.5646     -0.00000
      9       4.4687     -0.00000
     10       5.0827     -0.00000
     11       5.4928     -0.00000
     12       7.0958     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3503      1.00000
      2      -3.0489      1.00000
      3      -1.6148      1.00000
      4      -1.1117      1.00000
      5      -0.2614      1.00000
      6       1.6176      1.00000
      7       2.1378      1.00056
      8       3.5646     -0.00000
      9       4.4687     -0.00000
     10       5.0827     -0.00000
     11       5.4928     -0.00000
     12       7.0958     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3503      1.00000
      2      -3.0489      1.00000
      3      -1.6148      1.00000
      4      -1.1117      1.00000
      5      -0.2614      1.00000
      6       1.6176      1.00000
      7       2.1378      1.00056
      8       3.5646     -0.00000
      9       4.4687     -0.00000
     10       5.0827     -0.00000
     11       5.4928     -0.00000
     12       7.0958     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3503      1.00000
      2      -3.0489      1.00000
      3      -1.6148      1.00000
      4      -1.1117      1.00000
      5      -0.2614      1.00000
      6       1.6176      1.00000
      7       2.1378      1.00056
      8       3.5646     -0.00000
      9       4.4687     -0.00000
     10       5.0827     -0.00000
     11       5.4928     -0.00000
     12       7.0958     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3503      1.00000
      2      -3.0489      1.00000
      3      -1.6148      1.00000
      4      -1.1117      1.00000
      5      -0.2614      1.00000
      6       1.6176      1.00000
      7       2.1378      1.00056
      8       3.5646     -0.00000
      9       4.4687     -0.00000
     10       5.0827     -0.00000
     11       5.4928     -0.00000
     12       7.0958     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6024      1.00000
      2      -3.2969      1.00000
      3      -1.2780      1.00000
      4       0.6805      1.00000
      5       0.7678      1.00000
      6       1.3401      1.00000
      7       2.1568      1.00088
      8       2.5890      0.81060
      9       4.0059     -0.00000
     10       4.7276     -0.00000
     11       4.9243     -0.00000
     12       6.8500     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6024      1.00000
      2      -3.2969      1.00000
      3      -1.2780      1.00000
      4       0.6805      1.00000
      5       0.7678      1.00000
      6       1.3401      1.00000
      7       2.1568      1.00088
      8       2.5890      0.81060
      9       4.0059     -0.00000
     10       4.7276     -0.00000
     11       4.9243     -0.00000
     12       6.8504     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6024      1.00000
      2      -3.2969      1.00000
      3      -1.2780      1.00000
      4       0.6805      1.00000
      5       0.7678      1.00000
      6       1.3401      1.00000
      7       2.1568      1.00088
      8       2.5890      0.81061
      9       4.0059     -0.00000
     10       4.7276     -0.00000
     11       4.9243     -0.00000
     12       6.8511     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1452      1.00000
      2      -2.0689      1.00000
      3      -0.8840      1.00000
      4      -0.8422      1.00000
      5       0.5758      1.00000
      6       0.7553      1.00000
      7       1.6311      1.00000
      8       1.8585      1.00000
      9       3.9868     -0.00000
     10       4.3085     -0.00000
     11       4.7001     -0.00000
     12       6.7632     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1452      1.00000
      2      -2.0689      1.00000
      3      -0.8840      1.00000
      4      -0.8422      1.00000
      5       0.5758      1.00000
      6       0.7553      1.00000
      7       1.6311      1.00000
      8       1.8585      1.00000
      9       3.9868     -0.00000
     10       4.3085     -0.00000
     11       4.7001     -0.00000
     12       6.7632     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1452      1.00000
      2      -2.0689      1.00000
      3      -0.8840      1.00000
      4      -0.8422      1.00000
      5       0.5758      1.00000
      6       0.7553      1.00000
      7       1.6311      1.00000
      8       1.8585      1.00000
      9       3.9868     -0.00000
     10       4.3085     -0.00000
     11       4.7001     -0.00000
     12       6.7632     -0.00000
 Fermi energy:         2.6692291269

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3307      1.00000
      2     -10.0206      1.00000
      3      -7.9877      1.00000
      4      -5.2281      1.00000
      5      -1.9004      1.00000
      6       2.0498      1.00005
      7       4.5142     -0.00000
      8       6.5202     -0.00000
      9       6.7075     -0.00000
     10      10.8455      0.00000
     11      10.8463      0.00000
     12      15.5819      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0826      1.00000
      2      -9.7722      1.00000
      3      -7.7374      1.00000
      4      -4.9731      1.00000
      5      -1.6502      1.00000
      6       2.2957      1.01210
      7       4.7253     -0.00000
      8       6.7265     -0.00000
      9       6.9084     -0.00000
     10      10.9775      0.00000
     11      11.0273      0.00000
     12      12.3547      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0826      1.00000
      2      -9.7722      1.00000
      3      -7.7374      1.00000
      4      -4.9731      1.00000
      5      -1.6502      1.00000
      6       2.2957      1.01210
      7       4.7253     -0.00000
      8       6.7265     -0.00000
      9       6.9084     -0.00000
     10      10.9775      0.00000
     11      11.0273      0.00000
     12      12.3547      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0826      1.00000
      2      -9.7722      1.00000
      3      -7.7374      1.00000
      4      -4.9731      1.00000
      5      -1.6502      1.00000
      6       2.2957      1.01210
      7       4.7253     -0.00000
      8       6.7265     -0.00000
      9       6.9084     -0.00000
     10      10.9775      0.00000
     11      11.0273      0.00000
     12      12.3547      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3381      1.00000
      2      -9.0266      1.00000
      3      -6.9864      1.00000
      4      -4.2107      1.00000
      5      -0.9041      1.00000
      6       2.9987     -0.02075
      7       5.3400     -0.00000
      8       7.2783     -0.00000
      9       7.4508     -0.00000
     10       8.6142      0.00000
     11       9.4659      0.00000
     12      11.1678      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3381      1.00000
      2      -9.0266      1.00000
      3      -6.9864      1.00000
      4      -4.2107      1.00000
      5      -0.9041      1.00000
      6       2.9987     -0.02075
      7       5.3400     -0.00000
      8       7.2783     -0.00000
      9       7.4508     -0.00000
     10       8.6142      0.00000
     11       9.4659      0.00000
     12      11.1678      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3381      1.00000
      2      -9.0266      1.00000
      3      -6.9864      1.00000
      4      -4.2107      1.00000
      5      -0.9041      1.00000
      6       2.9987     -0.02075
      7       5.3400     -0.00000
      8       7.2783     -0.00000
      9       7.4508     -0.00000
     10       8.6142      0.00000
     11       9.4659      0.00000
     12      11.1678      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0956      1.00000
      2      -7.7820      1.00000
      3      -5.7331      1.00000
      4      -2.9480      1.00000
      5       0.3154      1.00000
      6       3.8596     -0.00000
      7       4.8011     -0.00000
      8       5.8516     -0.00000
      9       6.4613     -0.00000
     10       7.6410     -0.00000
     11       8.3860      0.00000
     12       8.6559      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0956      1.00000
      2      -7.7820      1.00000
      3      -5.7331      1.00000
      4      -2.9480      1.00000
      5       0.3154      1.00000
      6       3.8596     -0.00000
      7       4.8011     -0.00000
      8       5.8516     -0.00000
      9       6.4613     -0.00000
     10       7.6410     -0.00000
     11       8.3860      0.00000
     12       8.6559      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0956      1.00000
      2      -7.7820      1.00000
      3      -5.7331      1.00000
      4      -2.9480      1.00000
      5       0.3154      1.00000
      6       3.8596     -0.00000
      7       4.8011     -0.00000
      8       5.8516     -0.00000
      9       6.4613     -0.00000
     10       7.6410     -0.00000
     11       8.3860      0.00000
     12       8.6559      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3505      1.00000
      2      -6.0351      1.00000
      3      -3.9785      1.00000
      4      -1.2385      1.00000
      5       0.8061      1.00000
      6       1.9897      1.00001
      7       2.5475      0.92376
      8       4.2776     -0.00000
      9       5.7729     -0.00000
     10       6.8355     -0.00000
     11       7.8925     -0.00000
     12       9.4825      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3505      1.00000
      2      -6.0351      1.00000
      3      -3.9785      1.00000
      4      -1.2385      1.00000
      5       0.8061      1.00000
      6       1.9897      1.00001
      7       2.5475      0.92376
      8       4.2776     -0.00000
      9       5.7729     -0.00000
     10       6.8355     -0.00000
     11       7.8925     -0.00000
     12       9.7486      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3505      1.00000
      2      -6.0351      1.00000
      3      -3.9785      1.00000
      4      -1.2385      1.00000
      5       0.8061      1.00000
      6       1.9897      1.00001
      7       2.5475      0.92376
      8       4.2776     -0.00000
      9       5.7729     -0.00000
     10       6.8355     -0.00000
     11       7.8925     -0.00000
     12       9.5271      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0970      1.00000
      2      -3.7902      1.00000
      3      -2.3521      1.00000
      4      -1.8321      1.00000
      5      -0.9884      1.00000
      6       0.9233      1.00000
      7       1.5180      1.00000
      8       3.8778     -0.00000
      9       4.2850     -0.00000
     10       6.7608     -0.00000
     11       7.6757     -0.00000
     12       9.8291      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0970      1.00000
      2      -3.7902      1.00000
      3      -2.3521      1.00000
      4      -1.8321      1.00000
      5      -0.9884      1.00000
      6       0.9233      1.00000
      7       1.5180      1.00000
      8       3.8778     -0.00000
      9       4.2850     -0.00000
     10       6.7608     -0.00000
     11       7.6757     -0.00000
     12       9.8290      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0970      1.00000
      2      -3.7902      1.00000
      3      -2.3521      1.00000
      4      -1.8321      1.00000
      5      -0.9884      1.00000
      6       0.9233      1.00000
      7       1.5180      1.00000
      8       3.8778     -0.00000
      9       4.2850     -0.00000
     10       6.7608     -0.00000
     11       7.6757     -0.00000
     12       9.8291      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5864      1.00000
      2      -9.2752      1.00000
      3      -7.2368      1.00000
      4      -4.4645      1.00000
      5      -1.1520      1.00000
      6       2.7706      0.12448
      7       5.1405     -0.00000
      8       7.1281     -0.00000
      9       7.2918     -0.00000
     10      10.4509      0.00000
     11      10.4723      0.00000
     12      11.1855      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5864      1.00000
      2      -9.2752      1.00000
      3      -7.2368      1.00000
      4      -4.4645      1.00000
      5      -1.1520      1.00000
      6       2.7706      0.12448
      7       5.1405     -0.00000
      8       7.1281     -0.00000
      9       7.2918     -0.00000
     10      10.4509      0.00000
     11      10.4723      0.00000
     12      11.1849      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5864      1.00000
      2      -9.2752      1.00000
      3      -7.2368      1.00000
      4      -4.4645      1.00000
      5      -1.1520      1.00000
      6       2.7706      0.12448
      7       5.1405     -0.00000
      8       7.1281     -0.00000
      9       7.2918     -0.00000
     10      10.4509      0.00000
     11      10.4723      0.00000
     12      11.1882      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5930      1.00000
      2      -8.2803      1.00000
      3      -6.2349      1.00000
      4      -3.4516      1.00000
      5      -0.1654      1.00000
      6       3.6473     -0.00000
      7       5.8514     -0.00000
      8       6.7087     -0.00000
      9       7.7295     -0.00000
     10       7.9475     -0.00000
     11       8.2573      0.00000
     12       9.1370      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5930      1.00000
      2      -8.2803      1.00000
      3      -6.2349      1.00000
      4      -3.4516      1.00000
      5      -0.1654      1.00000
      6       3.6473     -0.00000
      7       5.8514     -0.00000
      8       6.7087     -0.00000
      9       7.7295     -0.00000
     10       7.9475     -0.00000
     11       8.2573      0.00000
     12       9.1379      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5930      1.00000
      2      -8.2803      1.00000
      3      -6.2349      1.00000
      4      -3.4516      1.00000
      5      -0.1654      1.00000
      6       3.6473     -0.00000
      7       5.8514     -0.00000
      8       6.7087     -0.00000
      9       7.7295     -0.00000
     10       7.9475     -0.00000
     11       8.2573      0.00000
     12       9.1378      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5930      1.00000
      2      -8.2803      1.00000
      3      -6.2349      1.00000
      4      -3.4516      1.00000
      5      -0.1654      1.00000
      6       3.6473     -0.00000
      7       5.8514     -0.00000
      8       6.7087     -0.00000
      9       7.7295     -0.00000
     10       7.9475     -0.00000
     11       8.2573      0.00000
     12       9.1370      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5930      1.00000
      2      -8.2803      1.00000
      3      -6.2349      1.00000
      4      -3.4516      1.00000
      5      -0.1654      1.00000
      6       3.6473     -0.00000
      7       5.8514     -0.00000
      8       6.7087     -0.00000
      9       7.7295     -0.00000
     10       7.9475     -0.00000
     11       8.2573      0.00000
     12       9.1370      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5930      1.00000
      2      -8.2803      1.00000
      3      -6.2349      1.00000
      4      -3.4516      1.00000
      5      -0.1654      1.00000
      6       3.6473     -0.00000
      7       5.8514     -0.00000
      8       6.7087     -0.00000
      9       7.7295     -0.00000
     10       7.9475     -0.00000
     11       8.2573      0.00000
     12       9.1372      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0998      1.00000
      2      -6.7850      1.00000
      3      -4.7307      1.00000
      4      -1.9518      1.00000
      5       1.2202      1.00000
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      8       5.1964     -0.00000
      9       6.0546     -0.00000
     10       7.2175     -0.00000
     11       7.8590     -0.00000
     12       8.4646      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0998      1.00000
      2      -6.7850      1.00000
      3      -4.7307      1.00000
      4      -1.9518      1.00000
      5       1.2202      1.00000
      6       2.8955     -0.03380
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      8       5.1964     -0.00000
      9       6.0546     -0.00000
     10       7.2175     -0.00000
     11       7.8590     -0.00000
     12       8.4646      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0998      1.00000
      2      -6.7850      1.00000
      3      -4.7307      1.00000
      4      -1.9518      1.00000
      5       1.2202      1.00000
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      8       5.1964     -0.00000
      9       6.0546     -0.00000
     10       7.2175     -0.00000
     11       7.8590     -0.00000
     12       8.4646      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0998      1.00000
      2      -6.7850      1.00000
      3      -4.7307      1.00000
      4      -1.9518      1.00000
      5       1.2202      1.00000
      6       2.8955     -0.03380
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      8       5.1964     -0.00000
      9       6.0546     -0.00000
     10       7.2175     -0.00000
     11       7.8590     -0.00000
     12       8.4646      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0998      1.00000
      2      -6.7850      1.00000
      3      -4.7307      1.00000
      4      -1.9518      1.00000
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      8       5.1964     -0.00000
      9       6.0546     -0.00000
     10       7.2175     -0.00000
     11       7.8590     -0.00000
     12       8.4646      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0998      1.00000
      2      -6.7850      1.00000
      3      -4.7307      1.00000
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      8       5.1964     -0.00000
      9       6.0546     -0.00000
     10       7.2175     -0.00000
     11       7.8590     -0.00000
     12       8.4646      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1008      1.00000
      2      -4.7871      1.00000
      3      -2.7394      1.00000
      4      -0.7215      1.00000
      5      -0.0445      1.00000
      6       1.0157      1.00000
      7       2.8354      0.00258
      8       3.3986     -0.00000
      9       5.3928     -0.00000
     10       6.6635     -0.00000
     11       7.3503     -0.00000
     12       8.2830      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1008      1.00000
      2      -4.7871      1.00000
      3      -2.7394      1.00000
      4      -0.7215      1.00000
      5      -0.0445      1.00000
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      8       3.3986     -0.00000
      9       5.3928     -0.00000
     10       6.6635     -0.00000
     11       7.3503     -0.00000
     12       8.2830      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1008      1.00000
      2      -4.7871      1.00000
      3      -2.7394      1.00000
      4      -0.7215      1.00000
      5      -0.0445      1.00000
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      8       3.3986     -0.00000
      9       5.3928     -0.00000
     10       6.6635     -0.00000
     11       7.3503     -0.00000
     12       8.2830      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.1008      1.00000
      2      -4.7871      1.00000
      3      -2.7394      1.00000
      4      -0.7215      1.00000
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      8       3.3986     -0.00000
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     10       6.6635     -0.00000
     11       7.3503     -0.00000
     12       8.2830      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.1008      1.00000
      2      -4.7871      1.00000
      3      -2.7394      1.00000
      4      -0.7215      1.00000
      5      -0.0445      1.00000
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      8       3.3986     -0.00000
      9       5.3928     -0.00000
     10       6.6635     -0.00000
     11       7.3503     -0.00000
     12       8.2830      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.1008      1.00000
      2      -4.7871      1.00000
      3      -2.7394      1.00000
      4      -0.7215      1.00000
      5      -0.0445      1.00000
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      8       3.3986     -0.00000
      9       5.3928     -0.00000
     10       6.6635     -0.00000
     11       7.3503     -0.00000
     12       8.2830      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6273      1.00000
      2      -3.5638      1.00000
      3      -2.3652      1.00000
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      8       2.8840     -0.03123
      9       5.3706     -0.00000
     10       5.8606     -0.00000
     11       6.9923     -0.00000
     12       8.1162     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6273      1.00000
      2      -3.5638      1.00000
      3      -2.3652      1.00000
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      8       2.8839     -0.03123
      9       5.3706     -0.00000
     10       5.8606     -0.00000
     11       6.9923     -0.00000
     12       8.1162     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6273      1.00000
      2      -3.5638      1.00000
      3      -2.3652      1.00000
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      5      -0.5674      1.00000
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      8       2.8839     -0.03123
      9       5.3706     -0.00000
     10       5.8606     -0.00000
     11       6.9923     -0.00000
     12       8.1162     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3495      1.00000
      2      -7.0351      1.00000
      3      -4.9823      1.00000
      4      -2.1978      1.00000
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      9       6.3923     -0.00000
     10       6.5654     -0.00000
     11       7.1234     -0.00000
     12       8.0100     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3495      1.00000
      2      -7.0351      1.00000
      3      -4.9823      1.00000
      4      -2.1978      1.00000
      5       1.0329      1.00000
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      9       6.3923     -0.00000
     10       6.5654     -0.00000
     11       7.1234     -0.00000
     12       8.0100     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3495      1.00000
      2      -7.0351      1.00000
      3      -4.9823      1.00000
      4      -2.1978      1.00000
      5       1.0329      1.00000
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      8       5.6485     -0.00000
      9       6.3923     -0.00000
     10       6.5654     -0.00000
     11       7.1234     -0.00000
     12       8.0100     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6032      1.00000
      2      -5.2885      1.00000
      3      -3.2337      1.00000
      4      -0.5147      1.00000
      5       1.5146      1.00000
      6       2.6408      0.61958
      7       3.2149     -0.00039
      8       4.2608     -0.00000
      9       4.8017     -0.00000
     10       5.5794     -0.00000
     11       6.6335     -0.00000
     12       7.3643     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6032      1.00000
      2      -5.2885      1.00000
      3      -3.2337      1.00000
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      5       1.5146      1.00000
      6       2.6408      0.61958
      7       3.2149     -0.00039
      8       4.2608     -0.00000
      9       4.8017     -0.00000
     10       5.5794     -0.00000
     11       6.6335     -0.00000
     12       7.3643     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6032      1.00000
      2      -5.2885      1.00000
      3      -3.2337      1.00000
      4      -0.5147      1.00000
      5       1.5146      1.00000
      6       2.6408      0.61958
      7       3.2149     -0.00039
      8       4.2608     -0.00000
      9       4.8017     -0.00000
     10       5.5794     -0.00000
     11       6.6335     -0.00000
     12       7.3643     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.6032      1.00000
      2      -5.2885      1.00000
      3      -3.2337      1.00000
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      5       1.5146      1.00000
      6       2.6408      0.61958
      7       3.2149     -0.00039
      8       4.2608     -0.00000
      9       4.8017     -0.00000
     10       5.5794     -0.00000
     11       6.6335     -0.00000
     12       7.3643     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.6032      1.00000
      2      -5.2885      1.00000
      3      -3.2337      1.00000
      4      -0.5147      1.00000
      5       1.5146      1.00000
      6       2.6408      0.61958
      7       3.2149     -0.00039
      8       4.2608     -0.00000
      9       4.8017     -0.00000
     10       5.5794     -0.00000
     11       6.6335     -0.00000
     12       7.3643     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.6032      1.00000
      2      -5.2885      1.00000
      3      -3.2337      1.00000
      4      -0.5147      1.00000
      5       1.5146      1.00000
      6       2.6408      0.61958
      7       3.2149     -0.00039
      8       4.2608     -0.00000
      9       4.8017     -0.00000
     10       5.5794     -0.00000
     11       6.6335     -0.00000
     12       7.3643     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3503      1.00000
      2      -3.0489      1.00000
      3      -1.6148      1.00000
      4      -1.1117      1.00000
      5      -0.2614      1.00000
      6       1.6176      1.00000
      7       2.1378      1.00056
      8       3.5646     -0.00000
      9       4.4687     -0.00000
     10       5.0827     -0.00000
     11       5.4928     -0.00000
     12       7.0958     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3503      1.00000
      2      -3.0489      1.00000
      3      -1.6148      1.00000
      4      -1.1117      1.00000
      5      -0.2614      1.00000
      6       1.6176      1.00000
      7       2.1378      1.00056
      8       3.5646     -0.00000
      9       4.4687     -0.00000
     10       5.0827     -0.00000
     11       5.4928     -0.00000
     12       7.0958     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3503      1.00000
      2      -3.0489      1.00000
      3      -1.6148      1.00000
      4      -1.1117      1.00000
      5      -0.2614      1.00000
      6       1.6176      1.00000
      7       2.1378      1.00056
      8       3.5646     -0.00000
      9       4.4687     -0.00000
     10       5.0827     -0.00000
     11       5.4928     -0.00000
     12       7.0958     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3503      1.00000
      2      -3.0489      1.00000
      3      -1.6148      1.00000
      4      -1.1117      1.00000
      5      -0.2614      1.00000
      6       1.6176      1.00000
      7       2.1378      1.00056
      8       3.5646     -0.00000
      9       4.4687     -0.00000
     10       5.0827     -0.00000
     11       5.4928     -0.00000
     12       7.0958     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3503      1.00000
      2      -3.0489      1.00000
      3      -1.6148      1.00000
      4      -1.1117      1.00000
      5      -0.2614      1.00000
      6       1.6176      1.00000
      7       2.1378      1.00056
      8       3.5646     -0.00000
      9       4.4687     -0.00000
     10       5.0827     -0.00000
     11       5.4928     -0.00000
     12       7.0958     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3503      1.00000
      2      -3.0489      1.00000
      3      -1.6148      1.00000
      4      -1.1117      1.00000
      5      -0.2614      1.00000
      6       1.6176      1.00000
      7       2.1378      1.00056
      8       3.5646     -0.00000
      9       4.4687     -0.00000
     10       5.0827     -0.00000
     11       5.4928     -0.00000
     12       7.0958     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6024      1.00000
      2      -3.2969      1.00000
      3      -1.2780      1.00000
      4       0.6805      1.00000
      5       0.7678      1.00000
      6       1.3401      1.00000
      7       2.1568      1.00088
      8       2.5890      0.81060
      9       4.0059     -0.00000
     10       4.7276     -0.00000
     11       4.9243     -0.00000
     12       6.8504     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.6024      1.00000
      2      -3.2969      1.00000
      3      -1.2780      1.00000
      4       0.6805      1.00000
      5       0.7678      1.00000
      6       1.3401      1.00000
      7       2.1568      1.00088
      8       2.5890      0.81060
      9       4.0059     -0.00000
     10       4.7276     -0.00000
     11       4.9243     -0.00000
     12       6.8499     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.6024      1.00000
      2      -3.2969      1.00000
      3      -1.2780      1.00000
      4       0.6805      1.00000
      5       0.7678      1.00000
      6       1.3401      1.00000
      7       2.1568      1.00088
      8       2.5890      0.81059
      9       4.0059     -0.00000
     10       4.7276     -0.00000
     11       4.9243     -0.00000
     12       6.8500     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1452      1.00000
      2      -2.0689      1.00000
      3      -0.8840      1.00000
      4      -0.8422      1.00000
      5       0.5758      1.00000
      6       0.7553      1.00000
      7       1.6311      1.00000
      8       1.8585      1.00000
      9       3.9868     -0.00000
     10       4.3085     -0.00000
     11       4.7001     -0.00000
     12       6.7632     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1452      1.00000
      2      -2.0689      1.00000
      3      -0.8840      1.00000
      4      -0.8422      1.00000
      5       0.5758      1.00000
      6       0.7553      1.00000
      7       1.6311      1.00000
      8       1.8585      1.00000
      9       3.9868     -0.00000
     10       4.3085     -0.00000
     11       4.7001     -0.00000
     12       6.7632     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1452      1.00000
      2      -2.0689      1.00000
      3      -0.8840      1.00000
      4      -0.8422      1.00000
      5       0.5758      1.00000
      6       0.7553      1.00000
      7       1.6311      1.00000
      8       1.8585      1.00000
      9       3.9868     -0.00000
     10       4.3085     -0.00000
     11       4.7001     -0.00000
     12       6.7632     -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
  8.083  13.799   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.799  23.551   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.879  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.469
  0.000   0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.083  13.799  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.799  23.551  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.003  -0.000   1.880   0.000  -0.000   5.472   0.000
 -0.000  -0.000   0.000   0.000   1.879   0.000   0.000   5.469
 -0.000  -0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472   0.000  -0.000  15.783   0.000
 -0.000  -0.000   0.000   0.000   5.469   0.000   0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
117.853 -62.932  -0.000  -0.335   0.000   0.000   0.016  -0.000
-62.932  33.605   0.000   0.169  -0.000  -0.000  -0.007   0.000
 -0.000   0.000   2.089   0.000  -0.000  -0.324  -0.000   0.000
 -0.335   0.169   0.000   1.636   0.000   0.000  -0.252  -0.000
  0.000  -0.000  -0.000   0.000   2.089   0.000  -0.000  -0.324
  0.000  -0.000  -0.324   0.000   0.000   0.050   0.000  -0.000
  0.016  -0.007  -0.000  -0.252  -0.000   0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.324  -0.000   0.000   0.050
 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      0.0008: real time      0.0008
    FORHF :  cpu time    101.5202: real time    101.8981
    FORNL :  cpu time      0.0455: real time      0.0456
    FORCOR:  cpu time      1.1435: real time      1.1459
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.337E-05 0.452E-06 0.155E+03   0.508E-13 0.263E-13 -.154E+03   -.329E-05 -.502E-06 -.905E+00
   -.355E-05 -.108E-05 0.511E+02   -.138E-12 -.796E-13 -.515E+02   0.321E-05 0.126E-05 0.448E+00
   0.283E-05 0.113E-05 -.512E+02   0.135E-12 0.792E-13 0.516E+02   -.356E-05 -.147E-05 -.443E+00
   0.112E-05 0.631E-06 -.155E+03   -.437E-13 -.266E-13 0.154E+03   -.187E-05 -.697E-06 0.888E+00
 -----------------------------------------------------------------------------------------------
   0.137E-05 -.339E-06 0.277E-02   0.416E-14 -.674E-15 0.000E+00   -.552E-05 -.141E-05 -.130E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000001      0.000000     -0.011810
      1.42873      0.82488      2.34149        -0.000002     -0.000001     -0.006660
      2.85746      1.64976      4.68850         0.000000     -0.000000      0.010533
      0.00000      0.00000      7.03237         0.000001      0.000001      0.007937
 -----------------------------------------------------------------------------------
    total drift:                               -0.000004     -0.000002     -0.010979


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92953895 eV

  energy  without entropy=      -10.92788171  energy(sigma->0) =      -10.92898653
 
 d Force = 0.2329015E-03[ 0.121E-03, 0.345E-03]  d Energy = 0.2620587E-03-0.292E-04
 d Force = 0.1393956E+01[ 0.139E+01, 0.140E+01]  d Ewald  = 0.1393956E+01-0.234E-06


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


    POTLOK:  cpu time      1.1470: real time      1.1495


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




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


    WAVPRE:  cpu time      0.0031: real time      0.0867
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0308: real time      0.0309
    POTLOK:  cpu time      1.1467: real time      1.1493
    EDDIAG:  cpu time    138.4274: real time    138.9660
    CHARGE:  cpu time      0.0782: real time      0.0784
 writing wavefunctions
     LOOP+:  cpu time   2059.6658: real time   2067.8834


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


    POTLOK:  cpu time      0.3764: real time      0.3775
    SETDIJ:  cpu time      0.7699: real time      0.7712
    TRIAL :  cpu time    138.3113: real time    138.8505
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0787: real time      0.0790
    --------------------------------------------
      LOOP:  cpu time    139.5398: real time    140.1748

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1420884E-01  (-0.6568952E-02)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0028615 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.99892819
  -Hartree energ DENC   =      -501.61165730
  -exchange      EXHF   =        26.44669201
  -V(xc)+E(xc)   XCENC  =       -66.90755056
  PAW double counting   =     82349.91746992   -82269.15409530
  entropy T*S    EENTRO =        -0.00239179
  eigenvalues    EBANDS =       -33.51225452
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.91532510 eV

  energy without entropy =      -10.91293330  energy(sigma->0) =      -10.91452783
  exchange ACFDT corr.  =        -0.00348379  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3778: real time      0.3790
    SETDIJ:  cpu time      0.7710: real time      0.7724
    TRIAL :  cpu time    138.6198: real time    139.1733
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0778: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    139.8487: real time    140.4051

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4981791E-02  (-0.4998835E-02)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0028251 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.99892819
  -Hartree energ DENC   =      -500.82253583
  -exchange      EXHF   =        26.44088204
  -V(xc)+E(xc)   XCENC  =       -66.90954208
  PAW double counting   =     82324.20019289   -82243.43664351
  entropy T*S    EENTRO =        -0.00247934
  eigenvalues    EBANDS =       -34.29862995
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92030689 eV

  energy without entropy =      -10.91782754  energy(sigma->0) =      -10.91948044
  exchange ACFDT corr.  =        -0.00351947  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3801: real time      0.3813
    SETDIJ:  cpu time      0.7683: real time      0.7696
    TRIAL :  cpu time    138.7285: real time    139.2639
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0779: real time      0.0782
    --------------------------------------------
      LOOP:  cpu time    139.9569: real time    140.4953

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3933953E-02  (-0.3433935E-02)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0028063 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.99892819
  -Hartree energ DENC   =      -500.26142192
  -exchange      EXHF   =        26.43593695
  -V(xc)+E(xc)   XCENC  =       -66.91124085
  PAW double counting   =     82306.33190336   -82225.56819878
  entropy T*S    EENTRO =        -0.00250489
  eigenvalues    EBANDS =       -34.85710160
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92424084 eV

  energy without entropy =      -10.92173595  energy(sigma->0) =      -10.92340588
  exchange ACFDT corr.  =        -0.00361128  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3775: real time      0.3787
    SETDIJ:  cpu time      0.7689: real time      0.7702
    TRIAL :  cpu time    138.5221: real time    139.0580
    CORREC:  cpu time      0.0017: real time      0.0017
    CHARGE:  cpu time      0.0776: real time      0.0780
    --------------------------------------------
      LOOP:  cpu time    139.7481: real time    140.2868

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2601663E-02  (-0.1753118E-02)
 number of electron      12.0000000 magnetization       0.0000002
 augmentation part       -0.0027984 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.99892819
  -Hartree energ DENC   =      -500.27038980
  -exchange      EXHF   =        26.43461961
  -V(xc)+E(xc)   XCENC  =       -66.91171432
  PAW double counting   =     82309.87129453   -82229.10777834
  entropy T*S    EENTRO =        -0.00249478
  eigenvalues    EBANDS =       -34.84873063
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92684250 eV

  energy without entropy =      -10.92434772  energy(sigma->0) =      -10.92601091
  exchange ACFDT corr.  =        -0.00362888  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3775: real time      0.3787
    SETDIJ:  cpu time      0.7688: real time      0.7702
    TRIAL :  cpu time    138.1223: real time    138.6589
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0777: real time      0.0780
    --------------------------------------------
      LOOP:  cpu time    139.3485: real time    139.8879

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1297071E-02  (-0.8009567E-03)
 number of electron      12.0000000 magnetization       0.0000005
 augmentation part       -0.0027896 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.99892819
  -Hartree energ DENC   =      -500.53671974
  -exchange      EXHF   =        26.43563227
  -V(xc)+E(xc)   XCENC  =       -66.91139023
  PAW double counting   =     82333.24163293   -82252.47831560
  entropy T*S    EENTRO =        -0.00248068
  eigenvalues    EBANDS =       -34.58484577
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92813957 eV

  energy without entropy =      -10.92565889  energy(sigma->0) =      -10.92731268
  exchange ACFDT corr.  =        -0.00362313  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time      0.3775: real time      0.3786
    SETDIJ:  cpu time      0.7678: real time      0.7691
    TRIAL :  cpu time    138.1074: real time    138.6338
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0777: real time      0.0779
    --------------------------------------------
      LOOP:  cpu time    139.3326: real time    139.8617

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5637554E-03  (-0.3757715E-03)
 number of electron      12.0000000 magnetization       0.0000008
 augmentation part       -0.0027740 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.99892819
  -Hartree energ DENC   =      -500.70818991
  -exchange      EXHF   =        26.43685994
  -V(xc)+E(xc)   XCENC  =       -66.91097419
  PAW double counting   =     82371.08058617   -82290.31742152
  entropy T*S    EENTRO =        -0.00247538
  eigenvalues    EBANDS =       -34.41544449
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92870333 eV

  energy without entropy =      -10.92622794  energy(sigma->0) =      -10.92787820
  exchange ACFDT corr.  =        -0.00361440  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time      0.3779: real time      0.3791
    SETDIJ:  cpu time      0.7702: real time      0.7718
    TRIAL :  cpu time    138.4456: real time    138.9775
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0779: real time      0.0782
    --------------------------------------------
      LOOP:  cpu time    139.6738: real time    140.2088

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2942584E-03  (-0.2446034E-03)
 number of electron      12.0000000 magnetization       0.0000010
 augmentation part       -0.0027540 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.99892819
  -Hartree energ DENC   =      -500.70116391
  -exchange      EXHF   =        26.43733461
  -V(xc)+E(xc)   XCENC  =       -66.91080041
  PAW double counting   =     82417.30043395   -82336.53737524
  entropy T*S    EENTRO =        -0.00247986
  eigenvalues    EBANDS =       -34.42331254
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92899759 eV

  energy without entropy =      -10.92651773  energy(sigma->0) =      -10.92817097
  exchange ACFDT corr.  =        -0.00361046  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time      0.3780: real time      0.3792
    SETDIJ:  cpu time      0.7682: real time      0.7695
    TRIAL :  cpu time    137.9723: real time    138.5009
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0778: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    139.1986: real time    139.7300

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1865605E-03  (-0.1400610E-03)
 number of electron      12.0000000 magnetization       0.0000011
 augmentation part       -0.0027329 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.99892819
  -Hartree energ DENC   =      -500.62341568
  -exchange      EXHF   =        26.43722084
  -V(xc)+E(xc)   XCENC  =       -66.91082245
  PAW double counting   =     82465.15011059   -82384.38705134
  entropy T*S    EENTRO =        -0.00248944
  eigenvalues    EBANDS =       -34.50110758
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92918415 eV

  energy without entropy =      -10.92669471  energy(sigma->0) =      -10.92835433
  exchange ACFDT corr.  =        -0.00361273  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time      0.3770: real time      0.3780
    SETDIJ:  cpu time      0.7679: real time      0.7692
    TRIAL :  cpu time    138.8903: real time    139.4244
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0779: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    140.1153: real time    140.6520

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1163078E-03  (-0.1008783E-03)
 number of electron      12.0000000 magnetization       0.0000012
 augmentation part       -0.0027128 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.99892819
  -Hartree energ DENC   =      -500.58669190
  -exchange      EXHF   =        26.43699951
  -V(xc)+E(xc)   XCENC  =       -66.91088394
  PAW double counting   =     82511.01649675   -82430.25335599
  entropy T*S    EENTRO =        -0.00249971
  eigenvalues    EBANDS =       -34.53773680
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92930045 eV

  energy without entropy =      -10.92680074  energy(sigma->0) =      -10.92846722
  exchange ACFDT corr.  =        -0.00361891  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3770: real time      0.3782
    SETDIJ:  cpu time      0.7689: real time      0.7703
    TRIAL :  cpu time    138.6379: real time    139.1698
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0779: real time      0.0782
    --------------------------------------------
      LOOP:  cpu time    139.8641: real time    140.3988

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8139528E-04  (-0.5478779E-04)
 number of electron      12.0000000 magnetization       0.0000012
 augmentation part       -0.0026955 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.99892819
  -Hartree energ DENC   =      -500.60446413
  -exchange      EXHF   =        26.43686342
  -V(xc)+E(xc)   XCENC  =       -66.91092061
  PAW double counting   =     82553.42047195   -82472.65737497
  entropy T*S    EENTRO =        -0.00250904
  eigenvalues    EBANDS =       -34.51981915
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92938185 eV

  energy without entropy =      -10.92687281  energy(sigma->0) =      -10.92854550
  exchange ACFDT corr.  =        -0.00362597  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  11)  ---------------------------------------


    POTLOK:  cpu time      0.3776: real time      0.3788
    SETDIJ:  cpu time      0.7676: real time      0.7690
    TRIAL :  cpu time    138.5754: real time    139.1060
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0779: real time      0.0782
    --------------------------------------------
      LOOP:  cpu time    139.8007: real time    140.3342

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4285213E-04  (-0.2675861E-04)
 number of electron      12.0000000 magnetization       0.0000012
 augmentation part       -0.0026810 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.99892819
  -Hartree energ DENC   =      -500.63027418
  -exchange      EXHF   =        26.43677193
  -V(xc)+E(xc)   XCENC  =       -66.91094265
  PAW double counting   =     82590.39206097   -82509.62893739
  entropy T*S    EENTRO =        -0.00251719
  eigenvalues    EBANDS =       -34.49395567
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92942470 eV

  energy without entropy =      -10.92690751  energy(sigma->0) =      -10.92858564
  exchange ACFDT corr.  =        -0.00363236  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  12)  ---------------------------------------


    POTLOK:  cpu time      0.3776: real time      0.3787
    SETDIJ:  cpu time      0.7696: real time      0.7709
    TRIAL :  cpu time    138.7808: real time    139.3107
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0778: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    140.0080: real time    140.5406

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2059732E-04  (-0.1270526E-04)
 number of electron      12.0000000 magnetization       0.0000012
 augmentation part       -0.0026690 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.99892819
  -Hartree energ DENC   =      -500.63339210
  -exchange      EXHF   =        26.43667866
  -V(xc)+E(xc)   XCENC  =       -66.91096744
  PAW double counting   =     82621.79717440   -82541.03405290
  entropy T*S    EENTRO =        -0.00252410
  eigenvalues    EBANDS =       -34.49073007
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92944530 eV

  energy without entropy =      -10.92692120  energy(sigma->0) =      -10.92860393
  exchange ACFDT corr.  =        -0.00363779  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(  13)  ---------------------------------------


    POTLOK:  cpu time      0.3775: real time      0.3786
    SETDIJ:  cpu time      0.7672: real time      0.7685
    TRIAL :  cpu time    138.5746: real time    139.1038
    CORREC:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time    138.8403: real time    139.3765
    CHARGE:  cpu time      0.0776: real time      0.0779
    --------------------------------------------
      LOOP:  cpu time    278.6395: real time    279.7078

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9904427E-05  (-0.6350308E-05)
 number of electron      12.0000000 magnetization       0.0000012
 augmentation part       -0.0026591 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.99892819
  -Hartree energ DENC   =      -500.61931281
  -exchange      EXHF   =        26.43653275
  -V(xc)+E(xc)   XCENC  =       -66.91099460
  PAW double counting   =     82648.08798416   -82567.32486103
  entropy T*S    EENTRO =        -0.00252963
  eigenvalues    EBANDS =       -34.50469374
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92945520 eV

  energy without entropy =      -10.92692558  energy(sigma->0) =      -10.92861199
  exchange ACFDT corr.  =        -0.00364238  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0563


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3832       2 -70.4121       3 -70.4171       4 -70.3818
 
 
 
 E-fermi :   2.6701     XC(G=0):  -4.7860     alpha+bet : -8.1680

 Fermi energy:         2.6701292833

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3135      1.00000
      2     -10.0086      1.00000
      3      -7.9872      1.00000
      4      -5.2436      1.00000
      5      -1.9067      1.00000
      6       2.0211      1.00003
      7       4.5041     -0.00000
      8       6.5163     -0.00000
      9       6.6960     -0.00000
     10      10.8338      0.00000
     11      10.8458      0.00000
     12      15.5976      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0654      1.00000
      2      -9.7602      1.00000
      3      -7.7369      1.00000
      4      -4.9885      1.00000
      5      -1.6563      1.00000
      6       2.2678      1.00795
      7       4.7155     -0.00000
      8       6.7227     -0.00000
      9       6.8971     -0.00000
     10      10.9684      0.00000
     11      11.0264      0.00000
     12      12.3686      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0654      1.00000
      2      -9.7602      1.00000
      3      -7.7369      1.00000
      4      -4.9885      1.00000
      5      -1.6563      1.00000
      6       2.2678      1.00795
      7       4.7155     -0.00000
      8       6.7227     -0.00000
      9       6.8971     -0.00000
     10      10.9684      0.00000
     11      11.0264      0.00000
     12      12.3686      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0654      1.00000
      2      -9.7602      1.00000
      3      -7.7369      1.00000
      4      -4.9885      1.00000
      5      -1.6563      1.00000
      6       2.2678      1.00795
      7       4.7155     -0.00000
      8       6.7227     -0.00000
      9       6.8971     -0.00000
     10      10.9684      0.00000
     11      11.0264      0.00000
     12      12.3686      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3208      1.00000
      2      -9.0143      1.00000
      3      -6.9856      1.00000
      4      -4.2257      1.00000
      5      -0.9094      1.00000
      6       2.9733     -0.02656
      7       5.3310     -0.00000
      8       7.2765     -0.00000
      9       7.4430     -0.00000
     10       8.6255      0.00000
     11       9.4779      0.00000
     12      11.1665      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3208      1.00000
      2      -9.0143      1.00000
      3      -6.9856      1.00000
      4      -4.2257      1.00000
      5      -0.9094      1.00000
      6       2.9733     -0.02656
      7       5.3310     -0.00000
      8       7.2765     -0.00000
      9       7.4430     -0.00000
     10       8.6255      0.00000
     11       9.4779      0.00000
     12      11.1665      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3208      1.00000
      2      -9.0143      1.00000
      3      -6.9856      1.00000
      4      -4.2257      1.00000
      5      -0.9094      1.00000
      6       2.9733     -0.02656
      7       5.3310     -0.00000
      8       7.2765     -0.00000
      9       7.4430     -0.00000
     10       8.6255      0.00000
     11       9.4779      0.00000
     12      11.1665      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0780      1.00000
      2      -7.7694      1.00000
      3      -5.7318      1.00000
      4      -2.9624      1.00000
      5       0.3114      1.00000
      6       3.8506     -0.00000
      7       4.8058     -0.00000
      8       5.8622     -0.00000
      9       6.4541     -0.00000
     10       7.6434     -0.00000
     11       8.3823      0.00000
     12       8.6449      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0780      1.00000
      2      -7.7694      1.00000
      3      -5.7318      1.00000
      4      -2.9624      1.00000
      5       0.3114      1.00000
      6       3.8506     -0.00000
      7       4.8058     -0.00000
      8       5.8622     -0.00000
      9       6.4541     -0.00000
     10       7.6434     -0.00000
     11       8.3823      0.00000
     12       8.6449      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0780      1.00000
      2      -7.7694      1.00000
      3      -5.7318      1.00000
      4      -2.9624      1.00000
      5       0.3114      1.00000
      6       3.8506     -0.00000
      7       4.8058     -0.00000
      8       5.8622     -0.00000
      9       6.4541     -0.00000
     10       7.6434     -0.00000
     11       8.3823      0.00000
     12       8.6449      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3326      1.00000
      2      -6.0219      1.00000
      3      -3.9766      1.00000
      4      -1.2512      1.00000
      5       0.8222      1.00000
      6       1.9950      1.00001
      7       2.5533      0.91085
      8       4.2795     -0.00000
      9       5.7531     -0.00000
     10       6.8216     -0.00000
     11       7.8849     -0.00000
     12       9.5551      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3326      1.00000
      2      -6.0219      1.00000
      3      -3.9766      1.00000
      4      -1.2512      1.00000
      5       0.8222      1.00000
      6       1.9950      1.00001
      7       2.5533      0.91084
      8       4.2795     -0.00000
      9       5.7531     -0.00000
     10       6.8216     -0.00000
     11       7.8849     -0.00000
     12       9.5835      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3326      1.00000
      2      -6.0219      1.00000
      3      -3.9766      1.00000
      4      -1.2512      1.00000
      5       0.8222      1.00000
      6       1.9950      1.00001
      7       2.5533      0.91084
      8       4.2795     -0.00000
      9       5.7531     -0.00000
     10       6.8216     -0.00000
     11       7.8849     -0.00000
     12       9.8722      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0787      1.00000
      2      -3.7763      1.00000
      3      -2.3338      1.00000
      4      -1.8273      1.00000
      5      -0.9772      1.00000
      6       0.9197      1.00000
      7       1.5103      1.00000
      8       3.8643     -0.00000
      9       4.2812     -0.00000
     10       6.7555     -0.00000
     11       7.6577     -0.00000
     12       9.8461      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0787      1.00000
      2      -3.7763      1.00000
      3      -2.3338      1.00000
      4      -1.8273      1.00000
      5      -0.9772      1.00000
      6       0.9197      1.00000
      7       1.5103      1.00000
      8       3.8643     -0.00000
      9       4.2812     -0.00000
     10       6.7555     -0.00000
     11       7.6577     -0.00000
     12       9.8461      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0787      1.00000
      2      -3.7763      1.00000
      3      -2.3338      1.00000
      4      -1.8273      1.00000
      5      -0.9772      1.00000
      6       0.9197      1.00000
      7       1.5103      1.00000
      8       3.8643     -0.00000
      9       4.2812     -0.00000
     10       6.7555     -0.00000
     11       7.6577     -0.00000
     12       9.8461      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5690      1.00000
      2      -9.2630      1.00000
      3      -7.2361      1.00000
      4      -4.4796      1.00000
      5      -1.1575      1.00000
      6       2.7442      0.20308
      7       5.1311     -0.00000
      8       7.1248     -0.00000
      9       7.2816     -0.00000
     10      10.4635      0.00000
     11      10.4899      0.00000
     12      11.1875      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5690      1.00000
      2      -9.2630      1.00000
      3      -7.2361      1.00000
      4      -4.4796      1.00000
      5      -1.1575      1.00000
      6       2.7442      0.20308
      7       5.1311     -0.00000
      8       7.1248     -0.00000
      9       7.2816     -0.00000
     10      10.4631      0.00000
     11      10.4904      0.00000
     12      11.2603      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5690      1.00000
      2      -9.2630      1.00000
      3      -7.2361      1.00000
      4      -4.4796      1.00000
      5      -1.1575      1.00000
      6       2.7442      0.20309
      7       5.1311     -0.00000
      8       7.1248     -0.00000
      9       7.2816     -0.00000
     10      10.4635      0.00000
     11      10.4899      0.00000
     12      11.1879      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5755      1.00000
      2      -8.2678      1.00000
      3      -6.2338      1.00000
      4      -3.4663      1.00000
      5      -0.1699      1.00000
      6       3.6250     -0.00000
      7       5.8461     -0.00000
      8       6.7210     -0.00000
      9       7.7373     -0.00000
     10       7.9479     -0.00000
     11       8.2523      0.00000
     12       9.1484      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5755      1.00000
      2      -8.2678      1.00000
      3      -6.2338      1.00000
      4      -3.4663      1.00000
      5      -0.1699      1.00000
      6       3.6250     -0.00000
      7       5.8461     -0.00000
      8       6.7210     -0.00000
      9       7.7373     -0.00000
     10       7.9479     -0.00000
     11       8.2523      0.00000
     12       9.1484      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5755      1.00000
      2      -8.2678      1.00000
      3      -6.2338      1.00000
      4      -3.4663      1.00000
      5      -0.1699      1.00000
      6       3.6250     -0.00000
      7       5.8461     -0.00000
      8       6.7210     -0.00000
      9       7.7373     -0.00000
     10       7.9479     -0.00000
     11       8.2523      0.00000
     12       9.1484      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5755      1.00000
      2      -8.2678      1.00000
      3      -6.2338      1.00000
      4      -3.4663      1.00000
      5      -0.1699      1.00000
      6       3.6250     -0.00000
      7       5.8461     -0.00000
      8       6.7210     -0.00000
      9       7.7373     -0.00000
     10       7.9479     -0.00000
     11       8.2523      0.00000
     12       9.1484      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5755      1.00000
      2      -8.2678      1.00000
      3      -6.2338      1.00000
      4      -3.4663      1.00000
      5      -0.1699      1.00000
      6       3.6250     -0.00000
      7       5.8461     -0.00000
      8       6.7210     -0.00000
      9       7.7373     -0.00000
     10       7.9479     -0.00000
     11       8.2523      0.00000
     12       9.1484      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5755      1.00000
      2      -8.2678      1.00000
      3      -6.2338      1.00000
      4      -3.4663      1.00000
      5      -0.1699      1.00000
      6       3.6250     -0.00000
      7       5.8461     -0.00000
      8       6.7210     -0.00000
      9       7.7373     -0.00000
     10       7.9479     -0.00000
     11       8.2523      0.00000
     12       9.1484      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0821      1.00000
      2      -6.7720      1.00000
      3      -4.7291      1.00000
      4      -1.9656      1.00000
      5       1.2182      1.00000
      6       2.9108     -0.03540
      7       4.1639     -0.00000
      8       5.1780     -0.00000
      9       6.0566     -0.00000
     10       7.2127     -0.00000
     11       7.8688     -0.00000
     12       8.4597      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0821      1.00000
      2      -6.7720      1.00000
      3      -4.7291      1.00000
      4      -1.9656      1.00000
      5       1.2182      1.00000
      6       2.9108     -0.03540
      7       4.1639     -0.00000
      8       5.1780     -0.00000
      9       6.0566     -0.00000
     10       7.2127     -0.00000
     11       7.8688     -0.00000
     12       8.4597      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0821      1.00000
      2      -6.7720      1.00000
      3      -4.7291      1.00000
      4      -1.9656      1.00000
      5       1.2182      1.00000
      6       2.9108     -0.03540
      7       4.1639     -0.00000
      8       5.1780     -0.00000
      9       6.0566     -0.00000
     10       7.2127     -0.00000
     11       7.8688     -0.00000
     12       8.4597      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0821      1.00000
      2      -6.7720      1.00000
      3      -4.7291      1.00000
      4      -1.9656      1.00000
      5       1.2182      1.00000
      6       2.9108     -0.03540
      7       4.1639     -0.00000
      8       5.1780     -0.00000
      9       6.0566     -0.00000
     10       7.2127     -0.00000
     11       7.8688     -0.00000
     12       8.4597      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0821      1.00000
      2      -6.7720      1.00000
      3      -4.7291      1.00000
      4      -1.9656      1.00000
      5       1.2182      1.00000
      6       2.9108     -0.03540
      7       4.1639     -0.00000
      8       5.1780     -0.00000
      9       6.0566     -0.00000
     10       7.2127     -0.00000
     11       7.8688     -0.00000
     12       8.4597      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0821      1.00000
      2      -6.7720      1.00000
      3      -4.7291      1.00000
      4      -1.9656      1.00000
      5       1.2182      1.00000
      6       2.9108     -0.03540
      7       4.1639     -0.00000
      8       5.1780     -0.00000
      9       6.0566     -0.00000
     10       7.2127     -0.00000
     11       7.8688     -0.00000
     12       8.4597      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0827      1.00000
      2      -4.7735      1.00000
      3      -2.7370      1.00000
      4      -0.7074      1.00000
      5      -0.0465      1.00000
      6       1.0224      1.00000
      7       2.8374      0.00072
      8       3.3949     -0.00000
      9       5.3818     -0.00000
     10       6.6540     -0.00000
     11       7.3559     -0.00000
     12       8.2776      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0827      1.00000
      2      -4.7735      1.00000
      3      -2.7370      1.00000
      4      -0.7074      1.00000
      5      -0.0465      1.00000
      6       1.0224      1.00000
      7       2.8374      0.00071
      8       3.3949     -0.00000
      9       5.3818     -0.00000
     10       6.6540     -0.00000
     11       7.3559     -0.00000
     12       8.2776      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0827      1.00000
      2      -4.7735      1.00000
      3      -2.7370      1.00000
      4      -0.7074      1.00000
      5      -0.0465      1.00000
      6       1.0224      1.00000
      7       2.8374      0.00072
      8       3.3949     -0.00000
      9       5.3818     -0.00000
     10       6.6540     -0.00000
     11       7.3559     -0.00000
     12       8.2776      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0827      1.00000
      2      -4.7735      1.00000
      3      -2.7370      1.00000
      4      -0.7074      1.00000
      5      -0.0465      1.00000
      6       1.0224      1.00000
      7       2.8374      0.00072
      8       3.3949     -0.00000
      9       5.3818     -0.00000
     10       6.6540     -0.00000
     11       7.3559     -0.00000
     12       8.2776      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0827      1.00000
      2      -4.7735      1.00000
      3      -2.7370      1.00000
      4      -0.7074      1.00000
      5      -0.0465      1.00000
      6       1.0224      1.00000
      7       2.8374      0.00072
      8       3.3949     -0.00000
      9       5.3818     -0.00000
     10       6.6540     -0.00000
     11       7.3559     -0.00000
     12       8.2776      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0827      1.00000
      2      -4.7735      1.00000
      3      -2.7370      1.00000
      4      -0.7074      1.00000
      5      -0.0465      1.00000
      6       1.0224      1.00000
      7       2.8374      0.00072
      8       3.3949     -0.00000
      9       5.3818     -0.00000
     10       6.6540     -0.00000
     11       7.3559     -0.00000
     12       8.2776      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6088      1.00000
      2      -3.5455      1.00000
      3      -2.3505      1.00000
      4      -2.2638      1.00000
      5      -0.5638      1.00000
      6       0.2724      1.00000
      7       2.4860      1.01428
      8       2.8691     -0.02524
      9       5.3703     -0.00000
     10       5.8542     -0.00000
     11       7.0062     -0.00000
     12       8.1220     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6088      1.00000
      2      -3.5455      1.00000
      3      -2.3505      1.00000
      4      -2.2638      1.00000
      5      -0.5638      1.00000
      6       0.2724      1.00000
      7       2.4860      1.01428
      8       2.8691     -0.02524
      9       5.3703     -0.00000
     10       5.8542     -0.00000
     11       7.0062     -0.00000
     12       8.1220     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6088      1.00000
      2      -3.5455      1.00000
      3      -2.3505      1.00000
      4      -2.2638      1.00000
      5      -0.5638      1.00000
      6       0.2724      1.00000
      7       2.4860      1.01428
      8       2.8691     -0.02525
      9       5.3703     -0.00000
     10       5.8542     -0.00000
     11       7.0062     -0.00000
     12       8.1220     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3318      1.00000
      2      -7.0222      1.00000
      3      -4.9808      1.00000
      4      -2.2119      1.00000
      5       1.0295      1.00000
      6       4.3899     -0.00000
      7       5.1295     -0.00000
      8       5.6547     -0.00000
      9       6.4040     -0.00000
     10       6.5742     -0.00000
     11       7.1170     -0.00000
     12       8.0123     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3318      1.00000
      2      -7.0222      1.00000
      3      -4.9808      1.00000
      4      -2.2119      1.00000
      5       1.0295      1.00000
      6       4.3899     -0.00000
      7       5.1295     -0.00000
      8       5.6547     -0.00000
      9       6.4040     -0.00000
     10       6.5742     -0.00000
     11       7.1170     -0.00000
     12       8.0123     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3318      1.00000
      2      -7.0222      1.00000
      3      -4.9808      1.00000
      4      -2.2119      1.00000
      5       1.0295      1.00000
      6       4.3899     -0.00000
      7       5.1295     -0.00000
      8       5.6547     -0.00000
      9       6.4040     -0.00000
     10       6.5742     -0.00000
     11       7.1170     -0.00000
     12       8.0123     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5852      1.00000
      2      -5.2751      1.00000
      3      -3.2316      1.00000
      4      -0.5268      1.00000
      5       1.5308      1.00000
      6       2.6469      0.59565
      7       3.2221     -0.00033
      8       4.2758     -0.00000
      9       4.8067     -0.00000
     10       5.5876     -0.00000
     11       6.6154     -0.00000
     12       7.3595     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5852      1.00000
      2      -5.2751      1.00000
      3      -3.2316      1.00000
      4      -0.5268      1.00000
      5       1.5308      1.00000
      6       2.6469      0.59565
      7       3.2221     -0.00033
      8       4.2758     -0.00000
      9       4.8067     -0.00000
     10       5.5876     -0.00000
     11       6.6154     -0.00000
     12       7.3595     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5852      1.00000
      2      -5.2751      1.00000
      3      -3.2316      1.00000
      4      -0.5268      1.00000
      5       1.5308      1.00000
      6       2.6469      0.59565
      7       3.2221     -0.00033
      8       4.2758     -0.00000
      9       4.8067     -0.00000
     10       5.5876     -0.00000
     11       6.6154     -0.00000
     12       7.3595     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5852      1.00000
      2      -5.2751      1.00000
      3      -3.2316      1.00000
      4      -0.5268      1.00000
      5       1.5308      1.00000
      6       2.6469      0.59565
      7       3.2221     -0.00033
      8       4.2758     -0.00000
      9       4.8067     -0.00000
     10       5.5876     -0.00000
     11       6.6154     -0.00000
     12       7.3595     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5852      1.00000
      2      -5.2751      1.00000
      3      -3.2316      1.00000
      4      -0.5268      1.00000
      5       1.5308      1.00000
      6       2.6469      0.59565
      7       3.2221     -0.00033
      8       4.2758     -0.00000
      9       4.8067     -0.00000
     10       5.5876     -0.00000
     11       6.6154     -0.00000
     12       7.3595     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5852      1.00000
      2      -5.2751      1.00000
      3      -3.2316      1.00000
      4      -0.5268      1.00000
      5       1.5308      1.00000
      6       2.6469      0.59565
      7       3.2221     -0.00033
      8       4.2758     -0.00000
      9       4.8067     -0.00000
     10       5.5876     -0.00000
     11       6.6154     -0.00000
     12       7.3595     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3320      1.00000
      2      -3.0348      1.00000
      3      -1.5964      1.00000
      4      -1.1064      1.00000
      5      -0.2502      1.00000
      6       1.6142      1.00000
      7       2.1329      1.00049
      8       3.5777     -0.00000
      9       4.4654     -0.00000
     10       5.0795     -0.00000
     11       5.4971     -0.00000
     12       7.0964     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3320      1.00000
      2      -3.0348      1.00000
      3      -1.5964      1.00000
      4      -1.1064      1.00000
      5      -0.2502      1.00000
      6       1.6142      1.00000
      7       2.1329      1.00049
      8       3.5777     -0.00000
      9       4.4654     -0.00000
     10       5.0795     -0.00000
     11       5.4971     -0.00000
     12       7.0964     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3320      1.00000
      2      -3.0348      1.00000
      3      -1.5964      1.00000
      4      -1.1064      1.00000
      5      -0.2502      1.00000
      6       1.6142      1.00000
      7       2.1329      1.00049
      8       3.5777     -0.00000
      9       4.4654     -0.00000
     10       5.0795     -0.00000
     11       5.4971     -0.00000
     12       7.0964     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3320      1.00000
      2      -3.0348      1.00000
      3      -1.5964      1.00000
      4      -1.1064      1.00000
      5      -0.2502      1.00000
      6       1.6142      1.00000
      7       2.1329      1.00049
      8       3.5777     -0.00000
      9       4.4654     -0.00000
     10       5.0795     -0.00000
     11       5.4971     -0.00000
     12       7.0964     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3320      1.00000
      2      -3.0348      1.00000
      3      -1.5964      1.00000
      4      -1.1064      1.00000
      5      -0.2502      1.00000
      6       1.6142      1.00000
      7       2.1329      1.00049
      8       3.5777     -0.00000
      9       4.4654     -0.00000
     10       5.0795     -0.00000
     11       5.4971     -0.00000
     12       7.0964     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3320      1.00000
      2      -3.0348      1.00000
      3      -1.5964      1.00000
      4      -1.1064      1.00000
      5      -0.2502      1.00000
      6       1.6142      1.00000
      7       2.1329      1.00049
      8       3.5777     -0.00000
      9       4.4654     -0.00000
     10       5.0795     -0.00000
     11       5.4971     -0.00000
     12       7.0964     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5842      1.00000
      2      -3.2829      1.00000
      3      -1.2749      1.00000
      4       0.6907      1.00000
      5       0.7865      1.00000
      6       1.3458      1.00000
      7       2.1692      1.00116
      8       2.5947      0.79222
      9       4.0070     -0.00000
     10       4.7275     -0.00000
     11       4.9202     -0.00000
     12       6.8383     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5842      1.00000
      2      -3.2829      1.00000
      3      -1.2749      1.00000
      4       0.6907      1.00000
      5       0.7865      1.00000
      6       1.3458      1.00000
      7       2.1692      1.00116
      8       2.5947      0.79222
      9       4.0070     -0.00000
     10       4.7275     -0.00000
     11       4.9202     -0.00000
     12       6.8386     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5842      1.00000
      2      -3.2829      1.00000
      3      -1.2749      1.00000
      4       0.6907      1.00000
      5       0.7865      1.00000
      6       1.3458      1.00000
      7       2.1692      1.00116
      8       2.5947      0.79223
      9       4.0070     -0.00000
     10       4.7275     -0.00000
     11       4.9202     -0.00000
     12       6.8393     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1266      1.00000
      2      -2.0505      1.00000
      3      -0.8695      1.00000
      4      -0.8274      1.00000
      5       0.5936      1.00000
      6       0.7620      1.00000
      7       1.6325      1.00000
      8       1.8683      1.00000
      9       3.9829     -0.00000
     10       4.2979     -0.00000
     11       4.6894     -0.00000
     12       6.7493     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1266      1.00000
      2      -2.0505      1.00000
      3      -0.8695      1.00000
      4      -0.8274      1.00000
      5       0.5936      1.00000
      6       0.7620      1.00000
      7       1.6325      1.00000
      8       1.8683      1.00000
      9       3.9829     -0.00000
     10       4.2979     -0.00000
     11       4.6894     -0.00000
     12       6.7492     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1266      1.00000
      2      -2.0505      1.00000
      3      -0.8695      1.00000
      4      -0.8274      1.00000
      5       0.5936      1.00000
      6       0.7620      1.00000
      7       1.6325      1.00000
      8       1.8683      1.00000
      9       3.9829     -0.00000
     10       4.2979     -0.00000
     11       4.6894     -0.00000
     12       6.7493     -0.00000
 Fermi energy:         2.6701292833

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3135      1.00000
      2     -10.0086      1.00000
      3      -7.9872      1.00000
      4      -5.2436      1.00000
      5      -1.9067      1.00000
      6       2.0211      1.00003
      7       4.5041     -0.00000
      8       6.5163     -0.00000
      9       6.6960     -0.00000
     10      10.8338      0.00000
     11      10.8458      0.00000
     12      15.6005      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0654      1.00000
      2      -9.7602      1.00000
      3      -7.7369      1.00000
      4      -4.9885      1.00000
      5      -1.6563      1.00000
      6       2.2678      1.00795
      7       4.7155     -0.00000
      8       6.7227     -0.00000
      9       6.8971     -0.00000
     10      10.9684      0.00000
     11      11.0264      0.00000
     12      12.3686      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0654      1.00000
      2      -9.7602      1.00000
      3      -7.7369      1.00000
      4      -4.9885      1.00000
      5      -1.6563      1.00000
      6       2.2678      1.00795
      7       4.7155     -0.00000
      8       6.7227     -0.00000
      9       6.8971     -0.00000
     10      10.9684      0.00000
     11      11.0264      0.00000
     12      12.3686      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0654      1.00000
      2      -9.7602      1.00000
      3      -7.7369      1.00000
      4      -4.9885      1.00000
      5      -1.6563      1.00000
      6       2.2678      1.00795
      7       4.7155     -0.00000
      8       6.7227     -0.00000
      9       6.8971     -0.00000
     10      10.9684      0.00000
     11      11.0264      0.00000
     12      12.3686      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3208      1.00000
      2      -9.0143      1.00000
      3      -6.9856      1.00000
      4      -4.2257      1.00000
      5      -0.9094      1.00000
      6       2.9733     -0.02656
      7       5.3310     -0.00000
      8       7.2765     -0.00000
      9       7.4430     -0.00000
     10       8.6255      0.00000
     11       9.4779      0.00000
     12      11.1665      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3208      1.00000
      2      -9.0143      1.00000
      3      -6.9856      1.00000
      4      -4.2257      1.00000
      5      -0.9094      1.00000
      6       2.9733     -0.02656
      7       5.3310     -0.00000
      8       7.2765     -0.00000
      9       7.4430     -0.00000
     10       8.6255      0.00000
     11       9.4779      0.00000
     12      11.1665      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3208      1.00000
      2      -9.0143      1.00000
      3      -6.9856      1.00000
      4      -4.2257      1.00000
      5      -0.9094      1.00000
      6       2.9733     -0.02656
      7       5.3310     -0.00000
      8       7.2765     -0.00000
      9       7.4430     -0.00000
     10       8.6255      0.00000
     11       9.4779      0.00000
     12      11.1665      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0780      1.00000
      2      -7.7694      1.00000
      3      -5.7318      1.00000
      4      -2.9624      1.00000
      5       0.3114      1.00000
      6       3.8506     -0.00000
      7       4.8058     -0.00000
      8       5.8622     -0.00000
      9       6.4541     -0.00000
     10       7.6434     -0.00000
     11       8.3823      0.00000
     12       8.6449      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0780      1.00000
      2      -7.7694      1.00000
      3      -5.7318      1.00000
      4      -2.9624      1.00000
      5       0.3114      1.00000
      6       3.8506     -0.00000
      7       4.8058     -0.00000
      8       5.8622     -0.00000
      9       6.4541     -0.00000
     10       7.6434     -0.00000
     11       8.3823      0.00000
     12       8.6449      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0780      1.00000
      2      -7.7694      1.00000
      3      -5.7318      1.00000
      4      -2.9624      1.00000
      5       0.3114      1.00000
      6       3.8506     -0.00000
      7       4.8058     -0.00000
      8       5.8622     -0.00000
      9       6.4541     -0.00000
     10       7.6434     -0.00000
     11       8.3823      0.00000
     12       8.6449      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3326      1.00000
      2      -6.0219      1.00000
      3      -3.9766      1.00000
      4      -1.2512      1.00000
      5       0.8222      1.00000
      6       1.9950      1.00001
      7       2.5533      0.91085
      8       4.2795     -0.00000
      9       5.7531     -0.00000
     10       6.8216     -0.00000
     11       7.8849     -0.00000
     12       9.4587      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3326      1.00000
      2      -6.0219      1.00000
      3      -3.9766      1.00000
      4      -1.2512      1.00000
      5       0.8222      1.00000
      6       1.9950      1.00001
      7       2.5533      0.91085
      8       4.2795     -0.00000
      9       5.7531     -0.00000
     10       6.8216     -0.00000
     11       7.8849     -0.00000
     12       9.5515      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3326      1.00000
      2      -6.0219      1.00000
      3      -3.9766      1.00000
      4      -1.2512      1.00000
      5       0.8222      1.00000
      6       1.9950      1.00001
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     10       6.8216     -0.00000
     11       7.8849     -0.00000
     12       9.4710      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0787      1.00000
      2      -3.7763      1.00000
      3      -2.3338      1.00000
      4      -1.8273      1.00000
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      6       0.9197      1.00000
      7       1.5103      1.00000
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      9       4.2812     -0.00000
     10       6.7556     -0.00000
     11       7.6577     -0.00000
     12       9.8461      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0787      1.00000
      2      -3.7763      1.00000
      3      -2.3338      1.00000
      4      -1.8273      1.00000
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      6       0.9197      1.00000
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      9       4.2812     -0.00000
     10       6.7556     -0.00000
     11       7.6577     -0.00000
     12       9.8461      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0787      1.00000
      2      -3.7763      1.00000
      3      -2.3338      1.00000
      4      -1.8273      1.00000
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     10       6.7556     -0.00000
     11       7.6577     -0.00000
     12       9.8461      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5690      1.00000
      2      -9.2630      1.00000
      3      -7.2361      1.00000
      4      -4.4796      1.00000
      5      -1.1575      1.00000
      6       2.7442      0.20309
      7       5.1311     -0.00000
      8       7.1248     -0.00000
      9       7.2816     -0.00000
     10      10.4635      0.00000
     11      10.4899      0.00000
     12      11.1873      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5690      1.00000
      2      -9.2630      1.00000
      3      -7.2361      1.00000
      4      -4.4796      1.00000
      5      -1.1575      1.00000
      6       2.7442      0.20309
      7       5.1311     -0.00000
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      9       7.2816     -0.00000
     10      10.4635      0.00000
     11      10.4899      0.00000
     12      11.1876      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5690      1.00000
      2      -9.2630      1.00000
      3      -7.2361      1.00000
      4      -4.4796      1.00000
      5      -1.1575      1.00000
      6       2.7442      0.20309
      7       5.1311     -0.00000
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      9       7.2816     -0.00000
     10      10.4635      0.00000
     11      10.4899      0.00000
     12      11.1879      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5755      1.00000
      2      -8.2678      1.00000
      3      -6.2338      1.00000
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      8       6.7210     -0.00000
      9       7.7373     -0.00000
     10       7.9480     -0.00000
     11       8.2523      0.00000
     12       9.1484      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5755      1.00000
      2      -8.2678      1.00000
      3      -6.2338      1.00000
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      8       6.7210     -0.00000
      9       7.7373     -0.00000
     10       7.9480     -0.00000
     11       8.2523      0.00000
     12       9.1489      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5755      1.00000
      2      -8.2678      1.00000
      3      -6.2338      1.00000
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      8       6.7210     -0.00000
      9       7.7373     -0.00000
     10       7.9479     -0.00000
     11       8.2523      0.00000
     12       9.1493      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5755      1.00000
      2      -8.2678      1.00000
      3      -6.2338      1.00000
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      8       6.7210     -0.00000
      9       7.7373     -0.00000
     10       7.9480     -0.00000
     11       8.2523      0.00000
     12       9.1483      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5755      1.00000
      2      -8.2678      1.00000
      3      -6.2338      1.00000
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     10       7.9479     -0.00000
     11       8.2523      0.00000
     12       9.1487      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5755      1.00000
      2      -8.2678      1.00000
      3      -6.2338      1.00000
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     10       7.9480     -0.00000
     11       8.2523      0.00000
     12       9.1487      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0821      1.00000
      2      -6.7720      1.00000
      3      -4.7291      1.00000
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      9       6.0566     -0.00000
     10       7.2127     -0.00000
     11       7.8688     -0.00000
     12       8.4597      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0821      1.00000
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      3      -4.7291      1.00000
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     10       7.2127     -0.00000
     11       7.8688     -0.00000
     12       8.4597      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0821      1.00000
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      3      -4.7291      1.00000
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     10       7.2127     -0.00000
     11       7.8688     -0.00000
     12       8.4597      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0821      1.00000
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      3      -4.7291      1.00000
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     10       7.2127     -0.00000
     11       7.8688     -0.00000
     12       8.4597      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0821      1.00000
      2      -6.7720      1.00000
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     10       7.2127     -0.00000
     11       7.8688     -0.00000
     12       8.4597      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0821      1.00000
      2      -6.7720      1.00000
      3      -4.7291      1.00000
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     10       7.2127     -0.00000
     11       7.8688     -0.00000
     12       8.4597      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0827      1.00000
      2      -4.7735      1.00000
      3      -2.7370      1.00000
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     10       6.6540     -0.00000
     11       7.3559     -0.00000
     12       8.2776      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0827      1.00000
      2      -4.7735      1.00000
      3      -2.7370      1.00000
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     10       6.6540     -0.00000
     11       7.3559     -0.00000
     12       8.2776      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0827      1.00000
      2      -4.7735      1.00000
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     10       6.6540     -0.00000
     11       7.3559     -0.00000
     12       8.2776      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0827      1.00000
      2      -4.7735      1.00000
      3      -2.7370      1.00000
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     10       6.6540     -0.00000
     11       7.3559     -0.00000
     12       8.2775      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0827      1.00000
      2      -4.7735      1.00000
      3      -2.7370      1.00000
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     10       6.6540     -0.00000
     11       7.3559     -0.00000
     12       8.2776      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0827      1.00000
      2      -4.7735      1.00000
      3      -2.7370      1.00000
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     10       6.6540     -0.00000
     11       7.3559     -0.00000
     12       8.2776      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6088      1.00000
      2      -3.5455      1.00000
      3      -2.3505      1.00000
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      8       2.8691     -0.02525
      9       5.3703     -0.00000
     10       5.8543     -0.00000
     11       7.0062     -0.00000
     12       8.1220     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6088      1.00000
      2      -3.5455      1.00000
      3      -2.3505      1.00000
      4      -2.2638      1.00000
      5      -0.5638      1.00000
      6       0.2724      1.00000
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      8       2.8691     -0.02525
      9       5.3703     -0.00000
     10       5.8543     -0.00000
     11       7.0062     -0.00000
     12       8.1220     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6088      1.00000
      2      -3.5455      1.00000
      3      -2.3505      1.00000
      4      -2.2638      1.00000
      5      -0.5638      1.00000
      6       0.2724      1.00000
      7       2.4860      1.01428
      8       2.8691     -0.02525
      9       5.3703     -0.00000
     10       5.8543     -0.00000
     11       7.0062     -0.00000
     12       8.1220     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3318      1.00000
      2      -7.0222      1.00000
      3      -4.9808      1.00000
      4      -2.2119      1.00000
      5       1.0295      1.00000
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      8       5.6547     -0.00000
      9       6.4040     -0.00000
     10       6.5742     -0.00000
     11       7.1170     -0.00000
     12       8.0123     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3318      1.00000
      2      -7.0222      1.00000
      3      -4.9808      1.00000
      4      -2.2119      1.00000
      5       1.0295      1.00000
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      8       5.6547     -0.00000
      9       6.4040     -0.00000
     10       6.5742     -0.00000
     11       7.1170     -0.00000
     12       8.0123     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3318      1.00000
      2      -7.0222      1.00000
      3      -4.9808      1.00000
      4      -2.2119      1.00000
      5       1.0295      1.00000
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      8       5.6547     -0.00000
      9       6.4040     -0.00000
     10       6.5742     -0.00000
     11       7.1170     -0.00000
     12       8.0123     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5852      1.00000
      2      -5.2751      1.00000
      3      -3.2316      1.00000
      4      -0.5268      1.00000
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      7       3.2221     -0.00033
      8       4.2758     -0.00000
      9       4.8067     -0.00000
     10       5.5876     -0.00000
     11       6.6154     -0.00000
     12       7.3595     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5852      1.00000
      2      -5.2751      1.00000
      3      -3.2316      1.00000
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      6       2.6469      0.59564
      7       3.2221     -0.00033
      8       4.2758     -0.00000
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     10       5.5876     -0.00000
     11       6.6154     -0.00000
     12       7.3595     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5852      1.00000
      2      -5.2751      1.00000
      3      -3.2316      1.00000
      4      -0.5268      1.00000
      5       1.5308      1.00000
      6       2.6469      0.59564
      7       3.2221     -0.00033
      8       4.2758     -0.00000
      9       4.8067     -0.00000
     10       5.5876     -0.00000
     11       6.6154     -0.00000
     12       7.3595     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5852      1.00000
      2      -5.2751      1.00000
      3      -3.2316      1.00000
      4      -0.5268      1.00000
      5       1.5308      1.00000
      6       2.6469      0.59564
      7       3.2221     -0.00033
      8       4.2758     -0.00000
      9       4.8067     -0.00000
     10       5.5876     -0.00000
     11       6.6154     -0.00000
     12       7.3595     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5852      1.00000
      2      -5.2751      1.00000
      3      -3.2316      1.00000
      4      -0.5268      1.00000
      5       1.5308      1.00000
      6       2.6469      0.59564
      7       3.2221     -0.00033
      8       4.2758     -0.00000
      9       4.8067     -0.00000
     10       5.5876     -0.00000
     11       6.6154     -0.00000
     12       7.3595     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5852      1.00000
      2      -5.2751      1.00000
      3      -3.2316      1.00000
      4      -0.5268      1.00000
      5       1.5308      1.00000
      6       2.6469      0.59564
      7       3.2221     -0.00033
      8       4.2758     -0.00000
      9       4.8067     -0.00000
     10       5.5876     -0.00000
     11       6.6154     -0.00000
     12       7.3595     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3320      1.00000
      2      -3.0348      1.00000
      3      -1.5964      1.00000
      4      -1.1064      1.00000
      5      -0.2502      1.00000
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      8       3.5777     -0.00000
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     10       5.0795     -0.00000
     11       5.4971     -0.00000
     12       7.0964     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3320      1.00000
      2      -3.0348      1.00000
      3      -1.5964      1.00000
      4      -1.1064      1.00000
      5      -0.2502      1.00000
      6       1.6142      1.00000
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      8       3.5777     -0.00000
      9       4.4654     -0.00000
     10       5.0795     -0.00000
     11       5.4971     -0.00000
     12       7.0964     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3320      1.00000
      2      -3.0348      1.00000
      3      -1.5964      1.00000
      4      -1.1064      1.00000
      5      -0.2502      1.00000
      6       1.6142      1.00000
      7       2.1329      1.00049
      8       3.5777     -0.00000
      9       4.4654     -0.00000
     10       5.0795     -0.00000
     11       5.4971     -0.00000
     12       7.0964     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3320      1.00000
      2      -3.0348      1.00000
      3      -1.5964      1.00000
      4      -1.1064      1.00000
      5      -0.2502      1.00000
      6       1.6142      1.00000
      7       2.1329      1.00049
      8       3.5777     -0.00000
      9       4.4654     -0.00000
     10       5.0795     -0.00000
     11       5.4971     -0.00000
     12       7.0964     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3320      1.00000
      2      -3.0348      1.00000
      3      -1.5964      1.00000
      4      -1.1064      1.00000
      5      -0.2502      1.00000
      6       1.6142      1.00000
      7       2.1329      1.00049
      8       3.5777     -0.00000
      9       4.4654     -0.00000
     10       5.0795     -0.00000
     11       5.4971     -0.00000
     12       7.0964     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3320      1.00000
      2      -3.0348      1.00000
      3      -1.5964      1.00000
      4      -1.1064      1.00000
      5      -0.2502      1.00000
      6       1.6142      1.00000
      7       2.1329      1.00049
      8       3.5777     -0.00000
      9       4.4654     -0.00000
     10       5.0795     -0.00000
     11       5.4971     -0.00000
     12       7.0964     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5842      1.00000
      2      -3.2829      1.00000
      3      -1.2749      1.00000
      4       0.6907      1.00000
      5       0.7865      1.00000
      6       1.3458      1.00000
      7       2.1692      1.00116
      8       2.5947      0.79221
      9       4.0070     -0.00000
     10       4.7275     -0.00000
     11       4.9202     -0.00000
     12       6.8388     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5842      1.00000
      2      -3.2829      1.00000
      3      -1.2749      1.00000
      4       0.6907      1.00000
      5       0.7865      1.00000
      6       1.3458      1.00000
      7       2.1692      1.00116
      8       2.5947      0.79222
      9       4.0070     -0.00000
     10       4.7275     -0.00000
     11       4.9202     -0.00000
     12       6.8382     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5842      1.00000
      2      -3.2829      1.00000
      3      -1.2749      1.00000
      4       0.6907      1.00000
      5       0.7865      1.00000
      6       1.3458      1.00000
      7       2.1692      1.00116
      8       2.5948      0.79220
      9       4.0070     -0.00000
     10       4.7275     -0.00000
     11       4.9202     -0.00000
     12       6.8384     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1266      1.00000
      2      -2.0505      1.00000
      3      -0.8695      1.00000
      4      -0.8274      1.00000
      5       0.5936      1.00000
      6       0.7620      1.00000
      7       1.6325      1.00000
      8       1.8683      1.00000
      9       3.9829     -0.00000
     10       4.2979     -0.00000
     11       4.6894     -0.00000
     12       6.7492     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1266      1.00000
      2      -2.0505      1.00000
      3      -0.8695      1.00000
      4      -0.8274      1.00000
      5       0.5936      1.00000
      6       0.7620      1.00000
      7       1.6325      1.00000
      8       1.8683      1.00000
      9       3.9829     -0.00000
     10       4.2979     -0.00000
     11       4.6894     -0.00000
     12       6.7492     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1266      1.00000
      2      -2.0505      1.00000
      3      -0.8695      1.00000
      4      -0.8274      1.00000
      5       0.5936      1.00000
      6       0.7620      1.00000
      7       1.6325      1.00000
      8       1.8683      1.00000
      9       3.9829     -0.00000
     10       4.2979     -0.00000
     11       4.6894     -0.00000
     12       6.7493     -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
  8.083  13.799   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.799  23.551   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.879  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.469
  0.000   0.000   5.469  -0.000   0.000  15.774  -0.000   0.000
 -0.006  -0.010  -0.000   5.471  -0.000  -0.000  15.782  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.083  13.799  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.799  23.551  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.471  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.469
 -0.000  -0.000   5.469  -0.000   0.000  15.774  -0.000   0.000
 -0.006  -0.010  -0.000   5.471  -0.000  -0.000  15.782  -0.000
  0.000   0.000   0.000  -0.000   5.469   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
117.855 -62.931  -0.000  -0.355   0.000   0.000   0.020  -0.000
-62.931  33.603   0.000   0.180  -0.000  -0.000  -0.009   0.000
 -0.000   0.000   2.085   0.000  -0.000  -0.323  -0.000   0.000
 -0.355   0.180   0.000   1.617   0.000   0.000  -0.249  -0.000
  0.000  -0.000  -0.000   0.000   2.085   0.000  -0.000  -0.323
  0.000  -0.000  -0.323   0.000   0.000   0.050  -0.000  -0.000
  0.020  -0.009  -0.000  -0.249  -0.000  -0.000   0.038   0.000
 -0.000   0.000   0.000  -0.000  -0.323  -0.000   0.000   0.050
 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      0.0008: real time      0.0008
    FORHF :  cpu time    101.3266: real time    101.7006
    FORNL :  cpu time      0.0457: real time      0.0459
    FORCOR:  cpu time      1.1457: real time      1.1482
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.446E-05 -.673E-06 0.154E+03   0.445E-13 0.232E-13 -.153E+03   -.402E-05 0.657E-06 -.837E+00
   -.608E-05 -.215E-05 0.512E+02   -.132E-12 -.762E-13 -.517E+02   0.576E-05 0.226E-05 0.375E+00
   0.257E-05 0.261E-05 -.508E+02   0.139E-12 0.786E-13 0.512E+02   -.312E-05 -.331E-05 -.476E+00
   0.121E-05 0.102E-05 -.155E+03   -.482E-13 -.262E-13 0.154E+03   -.210E-05 -.913E-06 0.917E+00
 -----------------------------------------------------------------------------------------------
   0.298E-05 0.125E-05 0.833E-02   0.416E-14 -.674E-15 0.000E+00   -.347E-05 -.131E-05 -.216E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000001      0.000000      0.027075
      1.42873      0.82488      2.35740        -0.000001     -0.000000     -0.038162
      2.85746      1.64976      4.70906         0.000000     -0.000000     -0.016443
      0.00000      0.00000      7.04889        -0.000000      0.000000      0.027531
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000000     -0.014788


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92945520 eV

  energy  without entropy=      -10.92692558  energy(sigma->0) =      -10.92861199
 
 d Force =-0.1243601E-03[-0.490E-03, 0.242E-03]  d Energy =-0.8374397E-04-0.406E-04
 d Force = 0.2778363E+01[ 0.277E+01, 0.278E+01]  d Ewald  = 0.2778364E+01-0.182E-05


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


    POTLOK:  cpu time      1.1471: real time      1.1496


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




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


    WAVPRE:  cpu time      0.0032: real time      0.1179
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0315: real time      0.0316
    POTLOK:  cpu time      1.1484: real time      1.1509
    EDDIAG:  cpu time    139.1539: real time    139.6877
    CHARGE:  cpu time      0.0780: real time      0.0783
 writing wavefunctions
     LOOP+:  cpu time   2199.5970: real time   2208.4117


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


    POTLOK:  cpu time      0.3762: real time      0.3773
    SETDIJ:  cpu time      0.7688: real time      0.7701
    TRIAL :  cpu time    139.0496: real time    139.5812
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0778: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    140.2759: real time    140.9021

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5919893E-02  (-0.2576326E-02)
 number of electron      12.0000000 magnetization       0.0000009
 augmentation part       -0.0026953 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.85868253
  -Hartree energ DENC   =      -501.77564889
  -exchange      EXHF   =        26.44529864
  -V(xc)+E(xc)   XCENC  =       -66.90817922
  PAW double counting   =     82566.70506469   -82485.94265290
  entropy T*S    EENTRO =        -0.00210388
  eigenvalues    EBANDS =       -35.21337328
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92352541 eV

  energy without entropy =      -10.92142153  energy(sigma->0) =      -10.92282411
  exchange ACFDT corr.  =        -0.00340222  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3775: real time      0.3786
    SETDIJ:  cpu time      0.7681: real time      0.7694
    TRIAL :  cpu time    139.2502: real time    139.7831
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0777: real time      0.0780
    --------------------------------------------
      LOOP:  cpu time    140.4758: real time    141.0115

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2022493E-02  (-0.1977451E-02)
 number of electron      12.0000000 magnetization       0.0000006
 augmentation part       -0.0026771 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.85868253
  -Hartree energ DENC   =      -502.26870728
  -exchange      EXHF   =        26.44884987
  -V(xc)+E(xc)   XCENC  =       -66.90696974
  PAW double counting   =     82574.96297137   -82494.20069529
  entropy T*S    EENTRO =        -0.00205531
  eigenvalues    EBANDS =       -34.72700864
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92554790 eV

  energy without entropy =      -10.92349259  energy(sigma->0) =      -10.92486280
  exchange ACFDT corr.  =        -0.00339595  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3776: real time      0.3787
    SETDIJ:  cpu time      0.7711: real time      0.7724
    TRIAL :  cpu time    138.4546: real time    138.9790
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0779: real time      0.0782
    --------------------------------------------
      LOOP:  cpu time    139.6834: real time    140.2105

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1594539E-02  (-0.1359638E-02)
 number of electron      12.0000000 magnetization       0.0000005
 augmentation part       -0.0026522 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.85868253
  -Hartree energ DENC   =      -502.63102417
  -exchange      EXHF   =        26.45192307
  -V(xc)+E(xc)   XCENC  =       -66.90592163
  PAW double counting   =     82590.27637550   -82509.51419783
  entropy T*S    EENTRO =        -0.00202381
  eigenvalues    EBANDS =       -34.37035775
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92714244 eV

  energy without entropy =      -10.92511863  energy(sigma->0) =      -10.92646783
  exchange ACFDT corr.  =        -0.00334451  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3778: real time      0.3789
    SETDIJ:  cpu time      0.7677: real time      0.7691
    TRIAL :  cpu time    139.2987: real time    139.8311
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0784: real time      0.0787
    --------------------------------------------
      LOOP:  cpu time    140.5249: real time    141.0600

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1086222E-02  (-0.7918459E-03)
 number of electron      12.0000000 magnetization       0.0000003
 augmentation part       -0.0026258 magnetization       0.0000002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.85868253
  -Hartree energ DENC   =      -502.66152242
  -exchange      EXHF   =        26.45297562
  -V(xc)+E(xc)   XCENC  =       -66.90557548
  PAW double counting   =     82608.23884232   -82527.47659055
  entropy T*S    EENTRO =        -0.00201367
  eigenvalues    EBANDS =       -34.34245003
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92822866 eV

  energy without entropy =      -10.92621499  energy(sigma->0) =      -10.92755744
  exchange ACFDT corr.  =        -0.00332301  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   5)  ---------------------------------------


    POTLOK:  cpu time      0.3775: real time      0.3787
    SETDIJ:  cpu time      0.7728: real time      0.7741
    TRIAL :  cpu time    138.3592: real time    138.8870
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0778: real time      0.0780
    --------------------------------------------
      LOOP:  cpu time    139.5894: real time    140.1200

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6238773E-03  (-0.4179509E-03)
 number of electron      12.0000000 magnetization       0.0000002
 augmentation part       -0.0026028 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.85868253
  -Hartree energ DENC   =      -502.51192959
  -exchange      EXHF   =        26.45257679
  -V(xc)+E(xc)   XCENC  =       -66.90573665
  PAW double counting   =     82626.85237531   -82546.09005098
  entropy T*S    EENTRO =        -0.00201589
  eigenvalues    EBANDS =       -34.49218943
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92885254 eV

  energy without entropy =      -10.92683665  energy(sigma->0) =      -10.92818057
  exchange ACFDT corr.  =        -0.00331420  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   6)  ---------------------------------------


    POTLOK:  cpu time      0.3776: real time      0.3787
    SETDIJ:  cpu time      0.7731: real time      0.7744
    TRIAL :  cpu time    138.2260: real time    138.7552
    CORREC:  cpu time      0.0019: real time      0.0020
    CHARGE:  cpu time      0.0780: real time      0.0782
    --------------------------------------------
      LOOP:  cpu time    139.4568: real time    139.9888

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3180126E-03  (-0.2154872E-03)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0025852 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.85868253
  -Hartree energ DENC   =      -502.39851279
  -exchange      EXHF   =        26.45192097
  -V(xc)+E(xc)   XCENC  =       -66.90598846
  PAW double counting   =     82645.23448992   -82564.47209049
  entropy T*S    EENTRO =        -0.00201917
  eigenvalues    EBANDS =       -34.60508949
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92917055 eV

  energy without entropy =      -10.92715138  energy(sigma->0) =      -10.92849749
  exchange ACFDT corr.  =        -0.00331434  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   7)  ---------------------------------------


    POTLOK:  cpu time      0.3777: real time      0.3788
    SETDIJ:  cpu time      0.7674: real time      0.7687
    TRIAL :  cpu time    138.9795: real time    139.5135
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0778: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    140.2047: real time    140.7414

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1737181E-03  (-0.1334494E-03)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0025719 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.85868253
  -Hartree energ DENC   =      -502.39341713
  -exchange      EXHF   =        26.45162953
  -V(xc)+E(xc)   XCENC  =       -66.90611020
  PAW double counting   =     82663.11826929   -82582.35581800
  entropy T*S    EENTRO =        -0.00201845
  eigenvalues    EBANDS =       -34.60999427
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92934427 eV

  energy without entropy =      -10.92732582  energy(sigma->0) =      -10.92867145
  exchange ACFDT corr.  =        -0.00331653  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   8)  ---------------------------------------


    POTLOK:  cpu time      0.3776: real time      0.3787
    SETDIJ:  cpu time      0.7681: real time      0.7694
    TRIAL :  cpu time    138.1942: real time    138.7216
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0779: real time      0.0782
    --------------------------------------------
      LOOP:  cpu time    139.4199: real time    139.9501

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1050929E-03  (-0.7208007E-04)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0025613 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.85868253
  -Hartree energ DENC   =      -502.43726453
  -exchange      EXHF   =        26.45164571
  -V(xc)+E(xc)   XCENC  =       -66.90612686
  PAW double counting   =     82680.99866460   -82600.23624621
  entropy T*S    EENTRO =        -0.00201351
  eigenvalues    EBANDS =       -34.56621932
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92944936 eV

  energy without entropy =      -10.92743585  energy(sigma->0) =      -10.92877819
  exchange ACFDT corr.  =        -0.00331672  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(   9)  ---------------------------------------


    POTLOK:  cpu time      0.3783: real time      0.3794
    SETDIJ:  cpu time      0.7709: real time      0.7723
    TRIAL :  cpu time    138.5898: real time    139.1234
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0779: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    139.8191: real time    140.3555

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5963286E-04  (-0.4711963E-04)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0025519 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.85868253
  -Hartree energ DENC   =      -502.46268558
  -exchange      EXHF   =        26.45173278
  -V(xc)+E(xc)   XCENC  =       -66.90611535
  PAW double counting   =     82698.26650119   -82617.50411373
  entropy T*S    EENTRO =        -0.00200613
  eigenvalues    EBANDS =       -34.54093047
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92950899 eV

  energy without entropy =      -10.92750286  energy(sigma->0) =      -10.92884028
  exchange ACFDT corr.  =        -0.00331397  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  10)  ---------------------------------------


    POTLOK:  cpu time      0.3778: real time      0.3790
    SETDIJ:  cpu time      0.7699: real time      0.7711
    TRIAL :  cpu time    138.4957: real time    139.0260
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0778: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    139.7233: real time    140.2564

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3925564E-04  (-0.2772535E-04)
 number of electron      12.0000000 magnetization       0.0000000
 augmentation part       -0.0025435 magnetization       0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.85868253
  -Hartree energ DENC   =      -502.45546067
  -exchange      EXHF   =        26.45176686
  -V(xc)+E(xc)   XCENC  =       -66.90611701
  PAW double counting   =     82715.01362952   -82634.25128540
  entropy T*S    EENTRO =        -0.00199828
  eigenvalues    EBANDS =       -34.54819111
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92954825 eV

  energy without entropy =      -10.92754997  energy(sigma->0) =      -10.92888216
  exchange ACFDT corr.  =        -0.00330927  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3787: real time      0.3799
    SETDIJ:  cpu time      0.7681: real time      0.7694
    TRIAL :  cpu time    138.8717: real time    139.4116
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0778: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    140.0986: real time    140.6412

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2279716E-04  (-0.1544041E-04)
 number of electron      12.0000000 magnetization       0.0000000
 augmentation part       -0.0025363 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.85868253
  -Hartree energ DENC   =      -502.43790057
  -exchange      EXHF   =        26.45177271
  -V(xc)+E(xc)   XCENC  =       -66.90612367
  PAW double counting   =     82730.67095507   -82649.90863819
  entropy T*S    EENTRO =        -0.00199113
  eigenvalues    EBANDS =       -34.56575381
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92957105 eV

  energy without entropy =      -10.92757991  energy(sigma->0) =      -10.92890734
  exchange ACFDT corr.  =        -0.00330416  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  12)  ---------------------------------------


    POTLOK:  cpu time      0.3781: real time      0.3792
    SETDIJ:  cpu time      0.7689: real time      0.7701
    TRIAL :  cpu time    138.9379: real time    139.4783
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0778: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    140.1649: real time    140.7080

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1270893E-04  (-0.8717528E-05)
 number of electron      12.0000000 magnetization       0.0000000
 augmentation part       -0.0025305 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.85868253
  -Hartree energ DENC   =      -502.43140119
  -exchange      EXHF   =        26.45180758
  -V(xc)+E(xc)   XCENC  =       -66.90611674
  PAW double counting   =     82744.81913778   -82664.05684184
  entropy T*S    EENTRO =        -0.00198519
  eigenvalues    EBANDS =       -34.57229390
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92958376 eV

  energy without entropy =      -10.92759857  energy(sigma->0) =      -10.92892203
  exchange ACFDT corr.  =        -0.00329963  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     11(  13)  ---------------------------------------


    POTLOK:  cpu time      0.3778: real time      0.3789
    SETDIJ:  cpu time      0.7680: real time      0.7693
    TRIAL :  cpu time    138.2544: real time    138.7965
    CORREC:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time    139.2449: real time    139.7890
    CHARGE:  cpu time      0.0774: real time      0.0777
    --------------------------------------------
      LOOP:  cpu time    278.7250: real time    279.8138

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7333173E-05  (-0.5328443E-05)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0025259 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.85868253
  -Hartree energ DENC   =      -502.43731982
  -exchange      EXHF   =        26.45191187
  -V(xc)+E(xc)   XCENC  =       -66.90609954
  PAW double counting   =     82757.03319543   -82676.27092411
  entropy T*S    EENTRO =        -0.00198044
  eigenvalues    EBANDS =       -34.56644018
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92959109 eV

  energy without entropy =      -10.92761065  energy(sigma->0) =      -10.92893094
  exchange ACFDT corr.  =        -0.00329601  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9787


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3808       2 -70.4164       3 -70.4161       4 -70.3771
 
 
 
 E-fermi :   2.6686     XC(G=0):  -4.7835     alpha+bet : -8.1680

 Fermi energy:         2.6686041546

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3272      1.00000
      2     -10.0173      1.00000
      3      -7.9883      1.00000
      4      -5.2340      1.00000
      5      -1.9031      1.00000
      6       2.0395      1.00004
      7       4.5118     -0.00000
      8       6.5195     -0.00000
      9       6.7046     -0.00000
     10      10.8421      0.00000
     11      10.8467      0.00000
     12      15.5846      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0791      1.00000
      2      -9.7689      1.00000
      3      -7.7380      1.00000
      4      -4.9789      1.00000
      5      -1.6529      1.00000
      6       2.2857      1.01027
      7       4.7230     -0.00000
      8       6.7258     -0.00000
      9       6.9056     -0.00000
     10      10.9748      0.00000
     11      11.0277      0.00000
     12      12.3570      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0791      1.00000
      2      -9.7689      1.00000
      3      -7.7380      1.00000
      4      -4.9789      1.00000
      5      -1.6529      1.00000
      6       2.2857      1.01027
      7       4.7230     -0.00000
      8       6.7258     -0.00000
      9       6.9056     -0.00000
     10      10.9748      0.00000
     11      11.0277      0.00000
     12      12.3570      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0791      1.00000
      2      -9.7689      1.00000
      3      -7.7380      1.00000
      4      -4.9789      1.00000
      5      -1.6529      1.00000
      6       2.2857      1.01027
      7       4.7230     -0.00000
      8       6.7258     -0.00000
      9       6.9056     -0.00000
     10      10.9748      0.00000
     11      11.0277      0.00000
     12      12.3570      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3346      1.00000
      2      -9.0232      1.00000
      3      -6.9869      1.00000
      4      -4.2163      1.00000
      5      -0.9065      1.00000
      6       2.9896     -0.02303
      7       5.3379     -0.00000
      8       7.2782     -0.00000
      9       7.4491     -0.00000
     10       8.6161      0.00000
     11       9.4693      0.00000
     12      11.1665      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3346      1.00000
      2      -9.0232      1.00000
      3      -6.9869      1.00000
      4      -4.2163      1.00000
      5      -0.9065      1.00000
      6       2.9896     -0.02303
      7       5.3379     -0.00000
      8       7.2782     -0.00000
      9       7.4491     -0.00000
     10       8.6161      0.00000
     11       9.4693      0.00000
     12      11.1665      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3346      1.00000
      2      -9.0232      1.00000
      3      -6.9869      1.00000
      4      -4.2163      1.00000
      5      -0.9065      1.00000
      6       2.9896     -0.02303
      7       5.3379     -0.00000
      8       7.2782     -0.00000
      9       7.4491     -0.00000
     10       8.6161      0.00000
     11       9.4693      0.00000
     12      11.1665      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0920      1.00000
      2      -7.7785      1.00000
      3      -5.7334      1.00000
      4      -2.9534      1.00000
      5       0.3135      1.00000
      6       3.8558     -0.00000
      7       4.8013     -0.00000
      8       5.8544     -0.00000
      9       6.4597     -0.00000
     10       7.6412     -0.00000
     11       8.3853      0.00000
     12       8.6530      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0920      1.00000
      2      -7.7785      1.00000
      3      -5.7334      1.00000
      4      -2.9534      1.00000
      5       0.3135      1.00000
      6       3.8558     -0.00000
      7       4.8013     -0.00000
      8       5.8544     -0.00000
      9       6.4597     -0.00000
     10       7.6412     -0.00000
     11       8.3853      0.00000
     12       8.6530      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0920      1.00000
      2      -7.7785      1.00000
      3      -5.7334      1.00000
      4      -2.9534      1.00000
      5       0.3135      1.00000
      6       3.8558     -0.00000
      7       4.8013     -0.00000
      8       5.8544     -0.00000
      9       6.4597     -0.00000
     10       7.6412     -0.00000
     11       8.3853      0.00000
     12       8.6530      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3468      1.00000
      2      -6.0314      1.00000
      3      -3.9786      1.00000
      4      -1.2434      1.00000
      5       0.8095      1.00000
      6       1.9911      1.00001
      7       2.5487      0.92028
      8       4.2775     -0.00000
      9       5.7658     -0.00000
     10       6.8302     -0.00000
     11       7.8909     -0.00000
     12       9.4847      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3468      1.00000
      2      -6.0314      1.00000
      3      -3.9786      1.00000
      4      -1.2434      1.00000
      5       0.8095      1.00000
      6       1.9911      1.00001
      7       2.5487      0.92028
      8       4.2775     -0.00000
      9       5.7658     -0.00000
     10       6.8302     -0.00000
     11       7.8909     -0.00000
     12       9.4937      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3468      1.00000
      2      -6.0314      1.00000
      3      -3.9786      1.00000
      4      -1.2434      1.00000
      5       0.8095      1.00000
      6       1.9911      1.00001
      7       2.5487      0.92028
      8       4.2775     -0.00000
      9       5.7658     -0.00000
     10       6.8302     -0.00000
     11       7.8909     -0.00000
     12       9.7687      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0931      1.00000
      2      -3.7863      1.00000
      3      -2.3482      1.00000
      4      -1.8313      1.00000
      5      -0.9852      1.00000
      6       0.9218      1.00000
      7       1.5147      1.00000
      8       3.8727     -0.00000
      9       4.2831     -0.00000
     10       6.7585     -0.00000
     11       7.6694     -0.00000
     12       9.8324      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0931      1.00000
      2      -3.7863      1.00000
      3      -2.3482      1.00000
      4      -1.8313      1.00000
      5      -0.9852      1.00000
      6       0.9218      1.00000
      7       1.5147      1.00000
      8       3.8727     -0.00000
      9       4.2831     -0.00000
     10       6.7585     -0.00000
     11       7.6694     -0.00000
     12       9.8324      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0931      1.00000
      2      -3.7863      1.00000
      3      -2.3482      1.00000
      4      -1.8313      1.00000
      5      -0.9852      1.00000
      6       0.9218      1.00000
      7       1.5147      1.00000
      8       3.8727     -0.00000
      9       4.2831     -0.00000
     10       6.7585     -0.00000
     11       7.6694     -0.00000
     12       9.8324      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5828      1.00000
      2      -9.2718      1.00000
      3      -7.2373      1.00000
      4      -4.4702      1.00000
      5      -1.1545      1.00000
      6       2.7612      0.15379
      7       5.1383     -0.00000
      8       7.1276     -0.00000
      9       7.2893     -0.00000
     10      10.4535      0.00000
     11      10.4759      0.00000
     12      11.1848      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5828      1.00000
      2      -9.2718      1.00000
      3      -7.2373      1.00000
      4      -4.4702      1.00000
      5      -1.1545      1.00000
      6       2.7612      0.15379
      7       5.1383     -0.00000
      8       7.1276     -0.00000
      9       7.2893     -0.00000
     10      10.4535      0.00000
     11      10.4759      0.00000
     12      11.2503      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5828      1.00000
      2      -9.2718      1.00000
      3      -7.2373      1.00000
      4      -4.4702      1.00000
      5      -1.1545      1.00000
      6       2.7612      0.15379
      7       5.1383     -0.00000
      8       7.1276     -0.00000
      9       7.2893     -0.00000
     10      10.4535      0.00000
     11      10.4759      0.00000
     12      11.1873      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5894      1.00000
      2      -8.2769      1.00000
      3      -6.2353      1.00000
      4      -3.4572      1.00000
      5      -0.1675      1.00000
      6       3.6393     -0.00000
      7       5.8501     -0.00000
      8       6.7115     -0.00000
      9       7.7315     -0.00000
     10       7.9481     -0.00000
     11       8.2560      0.00000
     12       9.1384      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5894      1.00000
      2      -8.2768      1.00000
      3      -6.2353      1.00000
      4      -3.4572      1.00000
      5      -0.1675      1.00000
      6       3.6393     -0.00000
      7       5.8501     -0.00000
      8       6.7115     -0.00000
      9       7.7315     -0.00000
     10       7.9481     -0.00000
     11       8.2560      0.00000
     12       9.1384      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5894      1.00000
      2      -8.2769      1.00000
      3      -6.2353      1.00000
      4      -3.4572      1.00000
      5      -0.1675      1.00000
      6       3.6393     -0.00000
      7       5.8501     -0.00000
      8       6.7115     -0.00000
      9       7.7315     -0.00000
     10       7.9481     -0.00000
     11       8.2560      0.00000
     12       9.1384      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5894      1.00000
      2      -8.2769      1.00000
      3      -6.2353      1.00000
      4      -3.4572      1.00000
      5      -0.1675      1.00000
      6       3.6393     -0.00000
      7       5.8501     -0.00000
      8       6.7115     -0.00000
      9       7.7315     -0.00000
     10       7.9481     -0.00000
     11       8.2560      0.00000
     12       9.1384      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5894      1.00000
      2      -8.2768      1.00000
      3      -6.2353      1.00000
      4      -3.4572      1.00000
      5      -0.1675      1.00000
      6       3.6393     -0.00000
      7       5.8501     -0.00000
      8       6.7115     -0.00000
      9       7.7315     -0.00000
     10       7.9481     -0.00000
     11       8.2560      0.00000
     12       9.1384      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5894      1.00000
      2      -8.2769      1.00000
      3      -6.2353      1.00000
      4      -3.4572      1.00000
      5      -0.1675      1.00000
      6       3.6393     -0.00000
      7       5.8501     -0.00000
      8       6.7115     -0.00000
      9       7.7315     -0.00000
     10       7.9481     -0.00000
     11       8.2560      0.00000
     12       9.1384      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0961      1.00000
      2      -6.7813      1.00000
      3      -4.7309      1.00000
      4      -1.9570      1.00000
      5       1.2189      1.00000
      6       2.8987     -0.03458
      7       4.1551     -0.00000
      8       5.1897     -0.00000
      9       6.0544     -0.00000
     10       7.2165     -0.00000
     11       7.8607     -0.00000
     12       8.4623      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0961      1.00000
      2      -6.7813      1.00000
      3      -4.7309      1.00000
      4      -1.9570      1.00000
      5       1.2189      1.00000
      6       2.8987     -0.03458
      7       4.1551     -0.00000
      8       5.1897     -0.00000
      9       6.0544     -0.00000
     10       7.2165     -0.00000
     11       7.8607     -0.00000
     12       8.4623      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0961      1.00000
      2      -6.7813      1.00000
      3      -4.7309      1.00000
      4      -1.9570      1.00000
      5       1.2189      1.00000
      6       2.8987     -0.03458
      7       4.1551     -0.00000
      8       5.1897     -0.00000
      9       6.0544     -0.00000
     10       7.2165     -0.00000
     11       7.8607     -0.00000
     12       8.4623      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0961      1.00000
      2      -6.7813      1.00000
      3      -4.7309      1.00000
      4      -1.9570      1.00000
      5       1.2189      1.00000
      6       2.8987     -0.03458
      7       4.1551     -0.00000
      8       5.1897     -0.00000
      9       6.0544     -0.00000
     10       7.2165     -0.00000
     11       7.8607     -0.00000
     12       8.4623      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0961      1.00000
      2      -6.7813      1.00000
      3      -4.7309      1.00000
      4      -1.9570      1.00000
      5       1.2189      1.00000
      6       2.8987     -0.03458
      7       4.1551     -0.00000
      8       5.1897     -0.00000
      9       6.0544     -0.00000
     10       7.2165     -0.00000
     11       7.8607     -0.00000
     12       8.4623      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0961      1.00000
      2      -6.7813      1.00000
      3      -4.7309      1.00000
      4      -1.9570      1.00000
      5       1.2189      1.00000
      6       2.8987     -0.03458
      7       4.1551     -0.00000
      8       5.1897     -0.00000
      9       6.0544     -0.00000
     10       7.2165     -0.00000
     11       7.8607     -0.00000
     12       8.4623      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0970      1.00000
      2      -4.7832      1.00000
      3      -2.7393      1.00000
      4      -0.7188      1.00000
      5      -0.0459      1.00000
      6       1.0174      1.00000
      7       2.8355      0.00164
      8       3.3966     -0.00000
      9       5.3884     -0.00000
     10       6.6596     -0.00000
     11       7.3506     -0.00000
     12       8.2806      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0970      1.00000
      2      -4.7832      1.00000
      3      -2.7393      1.00000
      4      -0.7188      1.00000
      5      -0.0459      1.00000
      6       1.0174      1.00000
      7       2.8355      0.00164
      8       3.3966     -0.00000
      9       5.3884     -0.00000
     10       6.6596     -0.00000
     11       7.3506     -0.00000
     12       8.2806      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0970      1.00000
      2      -4.7832      1.00000
      3      -2.7393      1.00000
      4      -0.7188      1.00000
      5      -0.0459      1.00000
      6       1.0174      1.00000
      7       2.8355      0.00164
      8       3.3966     -0.00000
      9       5.3884     -0.00000
     10       6.6596     -0.00000
     11       7.3506     -0.00000
     12       8.2806      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0970      1.00000
      2      -4.7832      1.00000
      3      -2.7393      1.00000
      4      -0.7188      1.00000
      5      -0.0459      1.00000
      6       1.0174      1.00000
      7       2.8355      0.00164
      8       3.3966     -0.00000
      9       5.3884     -0.00000
     10       6.6596     -0.00000
     11       7.3506     -0.00000
     12       8.2806      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0970      1.00000
      2      -4.7832      1.00000
      3      -2.7393      1.00000
      4      -0.7188      1.00000
      5      -0.0459      1.00000
      6       1.0174      1.00000
      7       2.8355      0.00164
      8       3.3966     -0.00000
      9       5.3884     -0.00000
     10       6.6596     -0.00000
     11       7.3506     -0.00000
     12       8.2806      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0970      1.00000
      2      -4.7832      1.00000
      3      -2.7393      1.00000
      4      -0.7188      1.00000
      5      -0.0459      1.00000
      6       1.0174      1.00000
      7       2.8355      0.00164
      8       3.3966     -0.00000
      9       5.3884     -0.00000
     10       6.6596     -0.00000
     11       7.3506     -0.00000
     12       8.2806      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6233      1.00000
      2      -3.5600      1.00000
      3      -2.3612      1.00000
      4      -2.2736      1.00000
      5      -0.5669      1.00000
      6       0.2716      1.00000
      7       2.4937      1.00691
      8       2.8779     -0.02918
      9       5.3699     -0.00000
     10       5.8579     -0.00000
     11       6.9952     -0.00000
     12       8.1177     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6233      1.00000
      2      -3.5600      1.00000
      3      -2.3612      1.00000
      4      -2.2736      1.00000
      5      -0.5669      1.00000
      6       0.2716      1.00000
      7       2.4937      1.00691
      8       2.8779     -0.02918
      9       5.3699     -0.00000
     10       5.8579     -0.00000
     11       6.9952     -0.00000
     12       8.1177     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6233      1.00000
      2      -3.5600      1.00000
      3      -2.3612      1.00000
      4      -2.2736      1.00000
      5      -0.5669      1.00000
      6       0.2716      1.00000
      7       2.4937      1.00691
      8       2.8779     -0.02918
      9       5.3699     -0.00000
     10       5.8579     -0.00000
     11       6.9952     -0.00000
     12       8.1177     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3458      1.00000
      2      -7.0314      1.00000
      3      -4.9825      1.00000
      4      -2.2031      1.00000
      5       1.0312      1.00000
      6       4.3930     -0.00000
      7       5.1169     -0.00000
      8       5.6491     -0.00000
      9       6.3959     -0.00000
     10       6.5672     -0.00000
     11       7.1220     -0.00000
     12       8.0098     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3458      1.00000
      2      -7.0314      1.00000
      3      -4.9825      1.00000
      4      -2.2031      1.00000
      5       1.0312      1.00000
      6       4.3930     -0.00000
      7       5.1169     -0.00000
      8       5.6491     -0.00000
      9       6.3959     -0.00000
     10       6.5672     -0.00000
     11       7.1220     -0.00000
     12       8.0098     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3458      1.00000
      2      -7.0314      1.00000
      3      -4.9825      1.00000
      4      -2.2031      1.00000
      5       1.0312      1.00000
      6       4.3930     -0.00000
      7       5.1169     -0.00000
      8       5.6491     -0.00000
      9       6.3959     -0.00000
     10       6.5672     -0.00000
     11       7.1220     -0.00000
     12       8.0098     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5995      1.00000
      2      -5.2847      1.00000
      3      -3.2337      1.00000
      4      -0.5194      1.00000
      5       1.5180      1.00000
      6       2.6423      0.61014
      7       3.2166     -0.00037
      8       4.2639     -0.00000
      9       4.8024     -0.00000
     10       5.5817     -0.00000
     11       6.6270     -0.00000
     12       7.3620     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5995      1.00000
      2      -5.2847      1.00000
      3      -3.2337      1.00000
      4      -0.5194      1.00000
      5       1.5180      1.00000
      6       2.6423      0.61013
      7       3.2166     -0.00037
      8       4.2639     -0.00000
      9       4.8024     -0.00000
     10       5.5817     -0.00000
     11       6.6270     -0.00000
     12       7.3620     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5995      1.00000
      2      -5.2847      1.00000
      3      -3.2337      1.00000
      4      -0.5194      1.00000
      5       1.5180      1.00000
      6       2.6423      0.61014
      7       3.2166     -0.00037
      8       4.2639     -0.00000
      9       4.8024     -0.00000
     10       5.5817     -0.00000
     11       6.6270     -0.00000
     12       7.3620     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5995      1.00000
      2      -5.2847      1.00000
      3      -3.2337      1.00000
      4      -0.5194      1.00000
      5       1.5180      1.00000
      6       2.6423      0.61014
      7       3.2166     -0.00037
      8       4.2639     -0.00000
      9       4.8024     -0.00000
     10       5.5817     -0.00000
     11       6.6270     -0.00000
     12       7.3620     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5995      1.00000
      2      -5.2847      1.00000
      3      -3.2337      1.00000
      4      -0.5194      1.00000
      5       1.5180      1.00000
      6       2.6423      0.61013
      7       3.2166     -0.00037
      8       4.2639     -0.00000
      9       4.8024     -0.00000
     10       5.5817     -0.00000
     11       6.6270     -0.00000
     12       7.3620     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5995      1.00000
      2      -5.2847      1.00000
      3      -3.2337      1.00000
      4      -0.5194      1.00000
      5       1.5180      1.00000
      6       2.6423      0.61013
      7       3.2166     -0.00037
      8       4.2639     -0.00000
      9       4.8024     -0.00000
     10       5.5817     -0.00000
     11       6.6270     -0.00000
     12       7.3620     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3464      1.00000
      2      -3.0449      1.00000
      3      -1.6109      1.00000
      4      -1.1108      1.00000
      5      -0.2583      1.00000
      6       1.6161      1.00000
      7       2.1353      1.00053
      8       3.5670     -0.00000
      9       4.4667     -0.00000
     10       5.0813     -0.00000
     11       5.4936     -0.00000
     12       7.0953     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3464      1.00000
      2      -3.0449      1.00000
      3      -1.6109      1.00000
      4      -1.1108      1.00000
      5      -0.2583      1.00000
      6       1.6161      1.00000
      7       2.1353      1.00053
      8       3.5670     -0.00000
      9       4.4667     -0.00000
     10       5.0814     -0.00000
     11       5.4936     -0.00000
     12       7.0953     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3464      1.00000
      2      -3.0449      1.00000
      3      -1.6109      1.00000
      4      -1.1108      1.00000
      5      -0.2583      1.00000
      6       1.6161      1.00000
      7       2.1353      1.00053
      8       3.5670     -0.00000
      9       4.4667     -0.00000
     10       5.0813     -0.00000
     11       5.4936     -0.00000
     12       7.0953     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3464      1.00000
      2      -3.0449      1.00000
      3      -1.6109      1.00000
      4      -1.1108      1.00000
      5      -0.2583      1.00000
      6       1.6161      1.00000
      7       2.1353      1.00053
      8       3.5670     -0.00000
      9       4.4667     -0.00000
     10       5.0813     -0.00000
     11       5.4936     -0.00000
     12       7.0953     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3464      1.00000
      2      -3.0449      1.00000
      3      -1.6109      1.00000
      4      -1.1108      1.00000
      5      -0.2583      1.00000
      6       1.6161      1.00000
      7       2.1353      1.00053
      8       3.5670     -0.00000
      9       4.4667     -0.00000
     10       5.0814     -0.00000
     11       5.4936     -0.00000
     12       7.0953     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3464      1.00000
      2      -3.0449      1.00000
      3      -1.6109      1.00000
      4      -1.1108      1.00000
      5      -0.2583      1.00000
      6       1.6161      1.00000
      7       2.1353      1.00053
      8       3.5670     -0.00000
      9       4.4667     -0.00000
     10       5.0813     -0.00000
     11       5.4936     -0.00000
     12       7.0953     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5986      1.00000
      2      -3.2930      1.00000
      3      -1.2778      1.00000
      4       0.6821      1.00000
      5       0.7717      1.00000
      6       1.3409      1.00000
      7       2.1608      1.00096
      8       2.5903      0.80528
      9       4.0054     -0.00000
     10       4.7275     -0.00000
     11       4.9218     -0.00000
     12       6.8458     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5986      1.00000
      2      -3.2930      1.00000
      3      -1.2778      1.00000
      4       0.6821      1.00000
      5       0.7717      1.00000
      6       1.3409      1.00000
      7       2.1608      1.00096
      8       2.5903      0.80529
      9       4.0054     -0.00000
     10       4.7275     -0.00000
     11       4.9218     -0.00000
     12       6.8460     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5986      1.00000
      2      -3.2930      1.00000
      3      -1.2778      1.00000
      4       0.6821      1.00000
      5       0.7717      1.00000
      6       1.3409      1.00000
      7       2.1608      1.00096
      8       2.5903      0.80528
      9       4.0054     -0.00000
     10       4.7275     -0.00000
     11       4.9218     -0.00000
     12       6.8465     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1412      1.00000
      2      -2.0650      1.00000
      3      -0.8800      1.00000
      4      -0.8379      1.00000
      5       0.5796      1.00000
      6       0.7566      1.00000
      7       1.6310      1.00000
      8       1.8613      1.00000
      9       3.9851     -0.00000
     10       4.3049     -0.00000
     11       4.6954     -0.00000
     12       6.7579     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1412      1.00000
      2      -2.0650      1.00000
      3      -0.8800      1.00000
      4      -0.8379      1.00000
      5       0.5796      1.00000
      6       0.7566      1.00000
      7       1.6310      1.00000
      8       1.8613      1.00000
      9       3.9851     -0.00000
     10       4.3049     -0.00000
     11       4.6954     -0.00000
     12       6.7579     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1412      1.00000
      2      -2.0650      1.00000
      3      -0.8800      1.00000
      4      -0.8379      1.00000
      5       0.5796      1.00000
      6       0.7566      1.00000
      7       1.6310      1.00000
      8       1.8613      1.00000
      9       3.9851     -0.00000
     10       4.3049     -0.00000
     11       4.6954     -0.00000
     12       6.7579     -0.00000
 Fermi energy:         2.6686041546

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3272      1.00000
      2     -10.0173      1.00000
      3      -7.9883      1.00000
      4      -5.2340      1.00000
      5      -1.9031      1.00000
      6       2.0395      1.00004
      7       4.5118     -0.00000
      8       6.5195     -0.00000
      9       6.7046     -0.00000
     10      10.8421      0.00000
     11      10.8467      0.00000
     12      15.5853      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0791      1.00000
      2      -9.7689      1.00000
      3      -7.7380      1.00000
      4      -4.9789      1.00000
      5      -1.6529      1.00000
      6       2.2857      1.01027
      7       4.7230     -0.00000
      8       6.7258     -0.00000
      9       6.9056     -0.00000
     10      10.9748      0.00000
     11      11.0277      0.00000
     12      12.3570      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0791      1.00000
      2      -9.7689      1.00000
      3      -7.7380      1.00000
      4      -4.9789      1.00000
      5      -1.6529      1.00000
      6       2.2857      1.01027
      7       4.7230     -0.00000
      8       6.7258     -0.00000
      9       6.9056     -0.00000
     10      10.9748      0.00000
     11      11.0277      0.00000
     12      12.3570      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0791      1.00000
      2      -9.7689      1.00000
      3      -7.7380      1.00000
      4      -4.9789      1.00000
      5      -1.6529      1.00000
      6       2.2857      1.01027
      7       4.7230     -0.00000
      8       6.7258     -0.00000
      9       6.9056     -0.00000
     10      10.9748      0.00000
     11      11.0277      0.00000
     12      12.3570      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3346      1.00000
      2      -9.0232      1.00000
      3      -6.9869      1.00000
      4      -4.2163      1.00000
      5      -0.9065      1.00000
      6       2.9896     -0.02303
      7       5.3379     -0.00000
      8       7.2782     -0.00000
      9       7.4491     -0.00000
     10       8.6161      0.00000
     11       9.4693      0.00000
     12      11.1665      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3346      1.00000
      2      -9.0232      1.00000
      3      -6.9869      1.00000
      4      -4.2163      1.00000
      5      -0.9065      1.00000
      6       2.9896     -0.02303
      7       5.3379     -0.00000
      8       7.2782     -0.00000
      9       7.4491     -0.00000
     10       8.6161      0.00000
     11       9.4693      0.00000
     12      11.1665      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3346      1.00000
      2      -9.0232      1.00000
      3      -6.9869      1.00000
      4      -4.2163      1.00000
      5      -0.9065      1.00000
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      9       7.4491     -0.00000
     10       8.6161      0.00000
     11       9.4693      0.00000
     12      11.1665      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0920      1.00000
      2      -7.7785      1.00000
      3      -5.7334      1.00000
      4      -2.9534      1.00000
      5       0.3135      1.00000
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      9       6.4597     -0.00000
     10       7.6412     -0.00000
     11       8.3853      0.00000
     12       8.6530      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0920      1.00000
      2      -7.7785      1.00000
      3      -5.7334      1.00000
      4      -2.9534      1.00000
      5       0.3135      1.00000
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      8       5.8544     -0.00000
      9       6.4597     -0.00000
     10       7.6412     -0.00000
     11       8.3853      0.00000
     12       8.6530      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0920      1.00000
      2      -7.7785      1.00000
      3      -5.7334      1.00000
      4      -2.9534      1.00000
      5       0.3135      1.00000
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      8       5.8544     -0.00000
      9       6.4597     -0.00000
     10       7.6412     -0.00000
     11       8.3853      0.00000
     12       8.6530      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3468      1.00000
      2      -6.0314      1.00000
      3      -3.9786      1.00000
      4      -1.2434      1.00000
      5       0.8095      1.00000
      6       1.9911      1.00001
      7       2.5487      0.92028
      8       4.2775     -0.00000
      9       5.7658     -0.00000
     10       6.8302     -0.00000
     11       7.8909     -0.00000
     12       9.4590      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3468      1.00000
      2      -6.0314      1.00000
      3      -3.9786      1.00000
      4      -1.2434      1.00000
      5       0.8095      1.00000
      6       1.9911      1.00001
      7       2.5487      0.92028
      8       4.2775     -0.00000
      9       5.7658     -0.00000
     10       6.8302     -0.00000
     11       7.8909     -0.00000
     12       9.4835      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3468      1.00000
      2      -6.0314      1.00000
      3      -3.9786      1.00000
      4      -1.2434      1.00000
      5       0.8095      1.00000
      6       1.9911      1.00001
      7       2.5487      0.92028
      8       4.2775     -0.00000
      9       5.7658     -0.00000
     10       6.8302     -0.00000
     11       7.8909     -0.00000
     12       9.4626      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0931      1.00000
      2      -3.7863      1.00000
      3      -2.3482      1.00000
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      9       4.2831     -0.00000
     10       6.7585     -0.00000
     11       7.6694     -0.00000
     12       9.8324      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0931      1.00000
      2      -3.7863      1.00000
      3      -2.3482      1.00000
      4      -1.8313      1.00000
      5      -0.9852      1.00000
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      9       4.2831     -0.00000
     10       6.7585     -0.00000
     11       7.6694     -0.00000
     12       9.8324      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0931      1.00000
      2      -3.7863      1.00000
      3      -2.3482      1.00000
      4      -1.8313      1.00000
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      9       4.2831     -0.00000
     10       6.7585     -0.00000
     11       7.6694     -0.00000
     12       9.8324      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5828      1.00000
      2      -9.2718      1.00000
      3      -7.2373      1.00000
      4      -4.4702      1.00000
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      7       5.1383     -0.00000
      8       7.1276     -0.00000
      9       7.2893     -0.00000
     10      10.4535      0.00000
     11      10.4759      0.00000
     12      11.1852      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5828      1.00000
      2      -9.2718      1.00000
      3      -7.2373      1.00000
      4      -4.4702      1.00000
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      7       5.1383     -0.00000
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      9       7.2893     -0.00000
     10      10.4535      0.00000
     11      10.4759      0.00000
     12      11.1849      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5828      1.00000
      2      -9.2718      1.00000
      3      -7.2373      1.00000
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      7       5.1383     -0.00000
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      9       7.2893     -0.00000
     10      10.4535      0.00000
     11      10.4759      0.00000
     12      11.1870      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5894      1.00000
      2      -8.2769      1.00000
      3      -6.2353      1.00000
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      9       7.7315     -0.00000
     10       7.9481     -0.00000
     11       8.2560      0.00000
     12       9.1383      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5894      1.00000
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      3      -6.2353      1.00000
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     10       7.9481     -0.00000
     11       8.2560      0.00000
     12       9.1388      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5894      1.00000
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      3      -6.2353      1.00000
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     10       7.9481     -0.00000
     11       8.2560      0.00000
     12       9.1388      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5894      1.00000
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     10       7.9481     -0.00000
     11       8.2560      0.00000
     12       9.1383      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5894      1.00000
      2      -8.2769      1.00000
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     10       7.9481     -0.00000
     11       8.2560      0.00000
     12       9.1383      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5894      1.00000
      2      -8.2769      1.00000
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     10       7.9481     -0.00000
     11       8.2560      0.00000
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 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0961      1.00000
      2      -6.7813      1.00000
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     10       7.2165     -0.00000
     11       7.8607     -0.00000
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 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0961      1.00000
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     10       7.2165     -0.00000
     11       7.8607     -0.00000
     12       8.4623      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0961      1.00000
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     10       7.2165     -0.00000
     11       7.8607     -0.00000
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 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0961      1.00000
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     10       7.2165     -0.00000
     11       7.8607     -0.00000
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 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0961      1.00000
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      3      -4.7309      1.00000
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     10       7.2165     -0.00000
     11       7.8607     -0.00000
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 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0961      1.00000
      2      -6.7813      1.00000
      3      -4.7309      1.00000
      4      -1.9570      1.00000
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     10       7.2165     -0.00000
     11       7.8607     -0.00000
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 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0970      1.00000
      2      -4.7832      1.00000
      3      -2.7393      1.00000
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      8       3.3966     -0.00000
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     10       6.6596     -0.00000
     11       7.3506     -0.00000
     12       8.2805      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0970      1.00000
      2      -4.7832      1.00000
      3      -2.7393      1.00000
      4      -0.7188      1.00000
      5      -0.0459      1.00000
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      8       3.3966     -0.00000
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     10       6.6596     -0.00000
     11       7.3506     -0.00000
     12       8.2805      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0970      1.00000
      2      -4.7832      1.00000
      3      -2.7393      1.00000
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      8       3.3966     -0.00000
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     10       6.6596     -0.00000
     11       7.3506     -0.00000
     12       8.2805      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0970      1.00000
      2      -4.7832      1.00000
      3      -2.7393      1.00000
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      5      -0.0459      1.00000
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      8       3.3966     -0.00000
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     10       6.6596     -0.00000
     11       7.3506     -0.00000
     12       8.2805      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0970      1.00000
      2      -4.7832      1.00000
      3      -2.7393      1.00000
      4      -0.7188      1.00000
      5      -0.0459      1.00000
      6       1.0174      1.00000
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      8       3.3966     -0.00000
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     10       6.6596     -0.00000
     11       7.3506     -0.00000
     12       8.2805      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0970      1.00000
      2      -4.7832      1.00000
      3      -2.7393      1.00000
      4      -0.7188      1.00000
      5      -0.0459      1.00000
      6       1.0174      1.00000
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      8       3.3966     -0.00000
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     10       6.6596     -0.00000
     11       7.3506     -0.00000
     12       8.2805      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6233      1.00000
      2      -3.5600      1.00000
      3      -2.3612      1.00000
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      5      -0.5669      1.00000
      6       0.2716      1.00000
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      8       2.8779     -0.02918
      9       5.3699     -0.00000
     10       5.8579     -0.00000
     11       6.9952     -0.00000
     12       8.1177     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6233      1.00000
      2      -3.5600      1.00000
      3      -2.3612      1.00000
      4      -2.2736      1.00000
      5      -0.5669      1.00000
      6       0.2716      1.00000
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      8       2.8779     -0.02918
      9       5.3699     -0.00000
     10       5.8579     -0.00000
     11       6.9952     -0.00000
     12       8.1177     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6233      1.00000
      2      -3.5600      1.00000
      3      -2.3612      1.00000
      4      -2.2736      1.00000
      5      -0.5669      1.00000
      6       0.2716      1.00000
      7       2.4937      1.00691
      8       2.8779     -0.02918
      9       5.3699     -0.00000
     10       5.8579     -0.00000
     11       6.9952     -0.00000
     12       8.1177     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3458      1.00000
      2      -7.0314      1.00000
      3      -4.9825      1.00000
      4      -2.2031      1.00000
      5       1.0312      1.00000
      6       4.3930     -0.00000
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      8       5.6491     -0.00000
      9       6.3959     -0.00000
     10       6.5672     -0.00000
     11       7.1220     -0.00000
     12       8.0098     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3458      1.00000
      2      -7.0314      1.00000
      3      -4.9825      1.00000
      4      -2.2031      1.00000
      5       1.0312      1.00000
      6       4.3930     -0.00000
      7       5.1169     -0.00000
      8       5.6491     -0.00000
      9       6.3959     -0.00000
     10       6.5672     -0.00000
     11       7.1220     -0.00000
     12       8.0098     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3458      1.00000
      2      -7.0314      1.00000
      3      -4.9825      1.00000
      4      -2.2031      1.00000
      5       1.0312      1.00000
      6       4.3930     -0.00000
      7       5.1169     -0.00000
      8       5.6491     -0.00000
      9       6.3959     -0.00000
     10       6.5672     -0.00000
     11       7.1220     -0.00000
     12       8.0098     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5995      1.00000
      2      -5.2847      1.00000
      3      -3.2337      1.00000
      4      -0.5194      1.00000
      5       1.5180      1.00000
      6       2.6423      0.61013
      7       3.2166     -0.00037
      8       4.2639     -0.00000
      9       4.8024     -0.00000
     10       5.5817     -0.00000
     11       6.6270     -0.00000
     12       7.3620     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5995      1.00000
      2      -5.2847      1.00000
      3      -3.2337      1.00000
      4      -0.5194      1.00000
      5       1.5180      1.00000
      6       2.6423      0.61014
      7       3.2166     -0.00037
      8       4.2639     -0.00000
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     10       5.5817     -0.00000
     11       6.6270     -0.00000
     12       7.3620     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5995      1.00000
      2      -5.2847      1.00000
      3      -3.2337      1.00000
      4      -0.5194      1.00000
      5       1.5180      1.00000
      6       2.6423      0.61013
      7       3.2166     -0.00037
      8       4.2639     -0.00000
      9       4.8024     -0.00000
     10       5.5817     -0.00000
     11       6.6270     -0.00000
     12       7.3620     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5995      1.00000
      2      -5.2847      1.00000
      3      -3.2337      1.00000
      4      -0.5194      1.00000
      5       1.5180      1.00000
      6       2.6423      0.61013
      7       3.2166     -0.00037
      8       4.2639     -0.00000
      9       4.8024     -0.00000
     10       5.5817     -0.00000
     11       6.6270     -0.00000
     12       7.3620     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5995      1.00000
      2      -5.2847      1.00000
      3      -3.2337      1.00000
      4      -0.5194      1.00000
      5       1.5180      1.00000
      6       2.6423      0.61014
      7       3.2166     -0.00037
      8       4.2639     -0.00000
      9       4.8024     -0.00000
     10       5.5817     -0.00000
     11       6.6270     -0.00000
     12       7.3620     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5995      1.00000
      2      -5.2847      1.00000
      3      -3.2337      1.00000
      4      -0.5194      1.00000
      5       1.5180      1.00000
      6       2.6423      0.61014
      7       3.2166     -0.00037
      8       4.2639     -0.00000
      9       4.8024     -0.00000
     10       5.5817     -0.00000
     11       6.6270     -0.00000
     12       7.3620     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3464      1.00000
      2      -3.0449      1.00000
      3      -1.6109      1.00000
      4      -1.1108      1.00000
      5      -0.2583      1.00000
      6       1.6161      1.00000
      7       2.1353      1.00053
      8       3.5670     -0.00000
      9       4.4667     -0.00000
     10       5.0813     -0.00000
     11       5.4936     -0.00000
     12       7.0953     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3464      1.00000
      2      -3.0449      1.00000
      3      -1.6109      1.00000
      4      -1.1108      1.00000
      5      -0.2583      1.00000
      6       1.6161      1.00000
      7       2.1353      1.00053
      8       3.5670     -0.00000
      9       4.4667     -0.00000
     10       5.0813     -0.00000
     11       5.4936     -0.00000
     12       7.0953     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3464      1.00000
      2      -3.0449      1.00000
      3      -1.6109      1.00000
      4      -1.1108      1.00000
      5      -0.2583      1.00000
      6       1.6161      1.00000
      7       2.1353      1.00053
      8       3.5670     -0.00000
      9       4.4667     -0.00000
     10       5.0814     -0.00000
     11       5.4936     -0.00000
     12       7.0953     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3464      1.00000
      2      -3.0449      1.00000
      3      -1.6109      1.00000
      4      -1.1108      1.00000
      5      -0.2583      1.00000
      6       1.6161      1.00000
      7       2.1353      1.00053
      8       3.5670     -0.00000
      9       4.4667     -0.00000
     10       5.0813     -0.00000
     11       5.4936     -0.00000
     12       7.0953     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3464      1.00000
      2      -3.0449      1.00000
      3      -1.6109      1.00000
      4      -1.1108      1.00000
      5      -0.2583      1.00000
      6       1.6161      1.00000
      7       2.1353      1.00053
      8       3.5670     -0.00000
      9       4.4667     -0.00000
     10       5.0813     -0.00000
     11       5.4936     -0.00000
     12       7.0953     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3464      1.00000
      2      -3.0449      1.00000
      3      -1.6109      1.00000
      4      -1.1108      1.00000
      5      -0.2583      1.00000
      6       1.6161      1.00000
      7       2.1353      1.00053
      8       3.5670     -0.00000
      9       4.4667     -0.00000
     10       5.0813     -0.00000
     11       5.4936     -0.00000
     12       7.0953     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5986      1.00000
      2      -3.2930      1.00000
      3      -1.2778      1.00000
      4       0.6821      1.00000
      5       0.7717      1.00000
      6       1.3409      1.00000
      7       2.1608      1.00096
      8       2.5903      0.80529
      9       4.0054     -0.00000
     10       4.7275     -0.00000
     11       4.9218     -0.00000
     12       6.8461     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5986      1.00000
      2      -3.2930      1.00000
      3      -1.2778      1.00000
      4       0.6821      1.00000
      5       0.7717      1.00000
      6       1.3409      1.00000
      7       2.1608      1.00096
      8       2.5903      0.80528
      9       4.0054     -0.00000
     10       4.7275     -0.00000
     11       4.9218     -0.00000
     12       6.8457     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5986      1.00000
      2      -3.2930      1.00000
      3      -1.2778      1.00000
      4       0.6821      1.00000
      5       0.7717      1.00000
      6       1.3409      1.00000
      7       2.1608      1.00096
      8       2.5903      0.80529
      9       4.0054     -0.00000
     10       4.7275     -0.00000
     11       4.9218     -0.00000
     12       6.8458     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1412      1.00000
      2      -2.0650      1.00000
      3      -0.8800      1.00000
      4      -0.8379      1.00000
      5       0.5796      1.00000
      6       0.7566      1.00000
      7       1.6310      1.00000
      8       1.8613      1.00000
      9       3.9851     -0.00000
     10       4.3049     -0.00000
     11       4.6954     -0.00000
     12       6.7579     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1412      1.00000
      2      -2.0650      1.00000
      3      -0.8800      1.00000
      4      -0.8379      1.00000
      5       0.5796      1.00000
      6       0.7566      1.00000
      7       1.6310      1.00000
      8       1.8613      1.00000
      9       3.9851     -0.00000
     10       4.3049     -0.00000
     11       4.6954     -0.00000
     12       6.7579     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1412      1.00000
      2      -2.0650      1.00000
      3      -0.8800      1.00000
      4      -0.8379      1.00000
      5       0.5796      1.00000
      6       0.7566      1.00000
      7       1.6310      1.00000
      8       1.8613      1.00000
      9       3.9851     -0.00000
     10       4.3049     -0.00000
     11       4.6954     -0.00000
     12       6.7579     -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
  8.083  13.799  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.799  23.551  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.003  -0.000   1.880   0.000  -0.000   5.472   0.000
  0.000   0.000   0.000   0.000   1.879   0.000   0.000   5.469
 -0.000  -0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472   0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000   0.000   5.469   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.083  13.799   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.799  23.551   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.879  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.469
  0.000   0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
117.936 -62.977   0.000  -0.336  -0.000  -0.000   0.016   0.000
-62.977  33.630  -0.000   0.170   0.000   0.000  -0.007  -0.000
  0.000  -0.000   2.088   0.000  -0.000  -0.324  -0.000   0.000
 -0.336   0.170   0.000   1.629  -0.000  -0.000  -0.251  -0.000
 -0.000   0.000  -0.000  -0.000   2.088   0.000   0.000  -0.324
 -0.000   0.000  -0.324  -0.000   0.000   0.050   0.000  -0.000
  0.016  -0.007  -0.000  -0.251   0.000   0.000   0.039   0.000
  0.000  -0.000   0.000  -0.000  -0.324  -0.000   0.000   0.050
 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      0.0008: real time      0.0008
    FORHF :  cpu time    101.6055: real time    101.9922
    FORNL :  cpu time      0.0455: real time      0.0457
    FORCOR:  cpu time      1.1439: real time      1.1463
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.868E-06 0.699E-06 0.155E+03   0.497E-13 0.283E-13 -.154E+03   0.781E-06 -.624E-06 -.881E+00
   0.220E-05 0.581E-06 0.511E+02   -.133E-12 -.780E-13 -.516E+02   -.254E-05 -.681E-06 0.432E+00
   -.758E-06 -.113E-05 -.510E+02   0.131E-12 0.746E-13 0.515E+02   0.755E-06 0.825E-06 -.442E+00
   -.924E-06 -.414E-06 -.155E+03   -.438E-13 -.255E-13 0.154E+03   0.197E-05 0.330E-06 0.910E+00
 -----------------------------------------------------------------------------------------------
   -.284E-05 -.167E-05 -.909E-02   0.416E-14 -.674E-15 0.284E-13   0.965E-06 -.151E-06 0.190E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000     -0.003572
      1.42873      0.82488      2.34674        -0.000002     -0.000001     -0.017614
      2.85746      1.64976      4.69529         0.000001      0.000000      0.006136
      0.00000      0.00000      7.03782         0.000001      0.000000      0.015049
 -----------------------------------------------------------------------------------
    total drift:                               -0.000002     -0.000002      0.011136


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92959109 eV

  energy  without entropy=      -10.92761065  energy(sigma->0) =      -10.92893094
 
 d Force = 0.1325971E-03[-0.633E-04, 0.329E-03]  d Energy = 0.1358852E-03-0.329E-05
 d Force =-0.1859754E+01[-0.186E+01,-0.186E+01]  d Ewald  =-0.1859754E+01 0.543E-06


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


    POTLOK:  cpu time      1.1476: real time      1.1500


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




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


    WAVPRE:  cpu time      0.6728: real time      0.8511
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0305: real time      0.0306
    POTLOK:  cpu time      1.1470: real time      1.1495
    EDDIAG:  cpu time    138.8587: real time    139.3947
    CHARGE:  cpu time      0.0779: real time      0.0782
 writing wavefunctions
     LOOP+:  cpu time   2203.3310: real time   2212.1608


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


    POTLOK:  cpu time      0.3761: real time      0.3772
    SETDIJ:  cpu time      0.7686: real time      0.7699
    TRIAL :  cpu time    139.4418: real time    139.9787
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0778: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    140.6679: real time    141.2402

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.4028985E-03  (-0.2052685E-03)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0025518 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.36466664
  -Hartree energ DENC   =      -502.13861565
  -exchange      EXHF   =        26.44964184
  -V(xc)+E(xc)   XCENC  =       -66.90681300
  PAW double counting   =     82746.94259926   -82666.18007567
  entropy T*S    EENTRO =        -0.00208200
  eigenvalues    EBANDS =       -34.36794911
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92918086 eV

  energy without entropy =      -10.92709886  energy(sigma->0) =      -10.92848686
  exchange ACFDT corr.  =        -0.00334497  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3781: real time      0.3793
    SETDIJ:  cpu time      0.7672: real time      0.7685
    TRIAL :  cpu time    138.5977: real time    139.1281
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0779: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    139.8232: real time    140.3562

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1549053E-03  (-0.1553831E-03)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0025481 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.36466664
  -Hartree energ DENC   =      -501.99553651
  -exchange      EXHF   =        26.44859856
  -V(xc)+E(xc)   XCENC  =       -66.90716587
  PAW double counting   =     82748.83630796   -82668.07377344
  entropy T*S    EENTRO =        -0.00209445
  eigenvalues    EBANDS =       -34.50978426
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92933576 eV

  energy without entropy =      -10.92724131  energy(sigma->0) =      -10.92863761
  exchange ACFDT corr.  =        -0.00335328  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3781: real time      0.3792
    SETDIJ:  cpu time      0.7677: real time      0.7690
    TRIAL :  cpu time    138.6922: real time    139.2291
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0779: real time      0.0782
    --------------------------------------------
      LOOP:  cpu time    139.9180: real time    140.4578

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1205373E-03  (-0.1039217E-03)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0025481 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.36466664
  -Hartree energ DENC   =      -501.89396708
  -exchange      EXHF   =        26.44770967
  -V(xc)+E(xc)   XCENC  =       -66.90746635
  PAW double counting   =     82752.23536553   -82671.47283880
  entropy T*S    EENTRO =        -0.00209887
  eigenvalues    EBANDS =       -34.61026460
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92945630 eV

  energy without entropy =      -10.92735743  energy(sigma->0) =      -10.92875668
  exchange ACFDT corr.  =        -0.00336105  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3779: real time      0.3790
    SETDIJ:  cpu time      0.7676: real time      0.7690
    TRIAL :  cpu time    139.1614: real time    139.7049
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0780: real time      0.0783
    --------------------------------------------
      LOOP:  cpu time    140.3870: real time    140.9333

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7697419E-04  (-0.5003895E-04)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0025498 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.36466664
  -Hartree energ DENC   =      -501.89610121
  -exchange      EXHF   =        26.44748057
  -V(xc)+E(xc)   XCENC  =       -66.90754688
  PAW double counting   =     82756.50924484   -82675.74672190
  entropy T*S    EENTRO =        -0.00209728
  eigenvalues    EBANDS =       -34.60788961
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92953327 eV

  energy without entropy =      -10.92743599  energy(sigma->0) =      -10.92883418
  exchange ACFDT corr.  =        -0.00336414  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   5)  ---------------------------------------


    POTLOK:  cpu time      0.3776: real time      0.3787
    SETDIJ:  cpu time      0.7673: real time      0.7687
    TRIAL :  cpu time    138.5644: real time    139.1057
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0777: real time      0.0780
    --------------------------------------------
      LOOP:  cpu time    139.7891: real time    140.3334

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3553199E-04  (-0.2073580E-04)
 number of electron      12.0000000 magnetization       0.0000002
 augmentation part       -0.0025508 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.36466664
  -Hartree energ DENC   =      -501.94464466
  -exchange      EXHF   =        26.44768058
  -V(xc)+E(xc)   XCENC  =       -66.90748082
  PAW double counting   =     82761.78653334   -82681.02402246
  entropy T*S    EENTRO =        -0.00209411
  eigenvalues    EBANDS =       -34.55963730
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92956881 eV

  energy without entropy =      -10.92747470  energy(sigma->0) =      -10.92887077
  exchange ACFDT corr.  =        -0.00336355  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time      0.3776: real time      0.3788
    SETDIJ:  cpu time      0.7699: real time      0.7712
    TRIAL :  cpu time    138.3746: real time    138.9048
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0779: real time      0.0782
    --------------------------------------------
      LOOP:  cpu time    139.6022: real time    140.1351

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1359350E-04  (-0.8834405E-05)
 number of electron      12.0000000 magnetization       0.0000002
 augmentation part       -0.0025501 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.36466664
  -Hartree energ DENC   =      -501.97580112
  -exchange      EXHF   =        26.44792204
  -V(xc)+E(xc)   XCENC  =       -66.90739852
  PAW double counting   =     82767.75632702   -82686.99382435
  entropy T*S    EENTRO =        -0.00209214
  eigenvalues    EBANDS =       -34.52881315
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92958240 eV

  energy without entropy =      -10.92749026  energy(sigma->0) =      -10.92888502
  exchange ACFDT corr.  =        -0.00336171  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time      0.3770: real time      0.3781
    SETDIJ:  cpu time      0.7673: real time      0.7686
    TRIAL :  cpu time    138.7364: real time    139.2657
    CORREC:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time    139.0893: real time    139.6248
    CHARGE:  cpu time      0.0775: real time      0.0778
    --------------------------------------------
      LOOP:  cpu time    279.0498: real time    280.1174

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6527547E-05  (-0.5800215E-05)
 number of electron      12.0000000 magnetization       0.0000002
 augmentation part       -0.0025481 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       270.36466664
  -Hartree energ DENC   =      -501.97484772
  -exchange      EXHF   =        26.44800634
  -V(xc)+E(xc)   XCENC  =       -66.90736291
  PAW double counting   =     82774.06221358   -82693.29970304
  entropy T*S    EENTRO =        -0.00209205
  eigenvalues    EBANDS =       -34.52991829
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92958893 eV

  energy without entropy =      -10.92749688  energy(sigma->0) =      -10.92889158
  exchange ACFDT corr.  =        -0.00336036  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0483


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3838       2 -70.4122       3 -70.4113       4 -70.3766
 
 
 
 E-fermi :   2.6697     XC(G=0):  -4.7843     alpha+bet : -8.1680

 Fermi energy:         2.6696962233

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3205      1.00000
      2     -10.0138      1.00000
      3      -7.9868      1.00000
      4      -5.2353      1.00000
      5      -1.9029      1.00000
      6       2.0358      1.00004
      7       4.5084     -0.00000
      8       6.5175     -0.00000
      9       6.7011     -0.00000
     10      10.8393      0.00000
     11      10.8457      0.00000
     12      15.5912      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0724      1.00000
      2      -9.7653      1.00000
      3      -7.7365      1.00000
      4      -4.9803      1.00000
      5      -1.6527      1.00000
      6       2.2820      1.00977
      7       4.7196     -0.00000
      8       6.7239     -0.00000
      9       6.9022     -0.00000
     10      10.9727      0.00000
     11      11.0265      0.00000
     12      12.3630      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0724      1.00000
      2      -9.7653      1.00000
      3      -7.7365      1.00000
      4      -4.9803      1.00000
      5      -1.6527      1.00000
      6       2.2820      1.00977
      7       4.7196     -0.00000
      8       6.7239     -0.00000
      9       6.9022     -0.00000
     10      10.9727      0.00000
     11      11.0265      0.00000
     12      12.3630      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0724      1.00000
      2      -9.7653      1.00000
      3      -7.7365      1.00000
      4      -4.9803      1.00000
      5      -1.6527      1.00000
      6       2.2820      1.00977
      7       4.7196     -0.00000
      8       6.7239     -0.00000
      9       6.9022     -0.00000
     10      10.9727      0.00000
     11      11.0265      0.00000
     12      12.3630      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3279      1.00000
      2      -9.0196      1.00000
      3      -6.9853      1.00000
      4      -4.2176      1.00000
      5      -0.9062      1.00000
      6       2.9863     -0.02378
      7       5.3347     -0.00000
      8       7.2769     -0.00000
      9       7.4464     -0.00000
     10       8.6211      0.00000
     11       9.4727      0.00000
     12      11.1676      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3279      1.00000
      2      -9.0196      1.00000
      3      -6.9853      1.00000
      4      -4.2176      1.00000
      5      -0.9062      1.00000
      6       2.9863     -0.02378
      7       5.3347     -0.00000
      8       7.2769     -0.00000
      9       7.4464     -0.00000
     10       8.6211      0.00000
     11       9.4727      0.00000
     12      11.1676      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3279      1.00000
      2      -9.0196      1.00000
      3      -6.9853      1.00000
      4      -4.2176      1.00000
      5      -0.9062      1.00000
      6       2.9863     -0.02378
      7       5.3347     -0.00000
      8       7.2769     -0.00000
      9       7.4464     -0.00000
     10       8.6211      0.00000
     11       9.4727      0.00000
     12      11.1676      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0852      1.00000
      2      -7.7748      1.00000
      3      -5.7318      1.00000
      4      -2.9546      1.00000
      5       0.3140      1.00000
      6       3.8559     -0.00000
      7       4.8045     -0.00000
      8       5.8578     -0.00000
      9       6.4570     -0.00000
     10       7.6427     -0.00000
     11       8.3835      0.00000
     12       8.6499      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0852      1.00000
      2      -7.7748      1.00000
      3      -5.7318      1.00000
      4      -2.9546      1.00000
      5       0.3140      1.00000
      6       3.8559     -0.00000
      7       4.8045     -0.00000
      8       5.8578     -0.00000
      9       6.4570     -0.00000
     10       7.6427     -0.00000
     11       8.3835      0.00000
     12       8.6499      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0852      1.00000
      2      -7.7748      1.00000
      3      -5.7318      1.00000
      4      -2.9546      1.00000
      5       0.3140      1.00000
      6       3.8559     -0.00000
      7       4.8045     -0.00000
      8       5.8578     -0.00000
      9       6.4570     -0.00000
     10       7.6427     -0.00000
     11       8.3835      0.00000
     12       8.6499      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3400      1.00000
      2      -6.0276      1.00000
      3      -3.9769      1.00000
      4      -1.2442      1.00000
      5       0.8156      1.00000
      6       1.9931      1.00001
      7       2.5510      0.91794
      8       4.2792     -0.00000
      9       5.7632     -0.00000
     10       6.8291     -0.00000
     11       7.8879     -0.00000
     12       9.4735      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3400      1.00000
      2      -6.0276      1.00000
      3      -3.9769      1.00000
      4      -1.2442      1.00000
      5       0.8156      1.00000
      6       1.9931      1.00001
      7       2.5510      0.91794
      8       4.2792     -0.00000
      9       5.7632     -0.00000
     10       6.8291     -0.00000
     11       7.8879     -0.00000
     12       9.4793      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3400      1.00000
      2      -6.0276      1.00000
      3      -3.9769      1.00000
      4      -1.2442      1.00000
      5       0.8156      1.00000
      6       1.9931      1.00001
      7       2.5510      0.91794
      8       4.2792     -0.00000
      9       5.7632     -0.00000
     10       6.8291     -0.00000
     11       7.8879     -0.00000
     12       9.6811      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0862      1.00000
      2      -3.7824      1.00000
      3      -2.3413      1.00000
      4      -1.8290      1.00000
      5      -0.9820      1.00000
      6       0.9221      1.00000
      7       1.5147      1.00000
      8       3.8716     -0.00000
      9       4.2836     -0.00000
     10       6.7587     -0.00000
     11       7.6669     -0.00000
     12       9.8391      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0862      1.00000
      2      -3.7824      1.00000
      3      -2.3413      1.00000
      4      -1.8290      1.00000
      5      -0.9820      1.00000
      6       0.9221      1.00000
      7       1.5147      1.00000
      8       3.8716     -0.00000
      9       4.2836     -0.00000
     10       6.7587     -0.00000
     11       7.6669     -0.00000
     12       9.8391      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0862      1.00000
      2      -3.7824      1.00000
      3      -2.3413      1.00000
      4      -1.8290      1.00000
      5      -0.9820      1.00000
      6       0.9221      1.00000
      7       1.5147      1.00000
      8       3.8716     -0.00000
      9       4.2836     -0.00000
     10       6.7587     -0.00000
     11       7.6669     -0.00000
     12       9.8391      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5761      1.00000
      2      -9.2682      1.00000
      3      -7.2358      1.00000
      4      -4.4715      1.00000
      5      -1.1542      1.00000
      6       2.7577      0.16363
      7       5.1350     -0.00000
      8       7.1258     -0.00000
      9       7.2861     -0.00000
     10      10.4586      0.00000
     11      10.4822      0.00000
     12      11.1861      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5761      1.00000
      2      -9.2682      1.00000
      3      -7.2358      1.00000
      4      -4.4715      1.00000
      5      -1.1542      1.00000
      6       2.7577      0.16363
      7       5.1350     -0.00000
      8       7.1258     -0.00000
      9       7.2861     -0.00000
     10      10.4586      0.00000
     11      10.4822      0.00000
     12      11.2520      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5761      1.00000
      2      -9.2682      1.00000
      3      -7.2358      1.00000
      4      -4.4715      1.00000
      5      -1.1542      1.00000
      6       2.7577      0.16363
      7       5.1350     -0.00000
      8       7.1258     -0.00000
      9       7.2861     -0.00000
     10      10.4586      0.00000
     11      10.4822      0.00000
     12      11.1880      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5827      1.00000
      2      -8.2732      1.00000
      3      -6.2338      1.00000
      4      -3.4584      1.00000
      5      -0.1671      1.00000
      6       3.6364     -0.00000
      7       5.8484     -0.00000
      8       6.7157     -0.00000
      9       7.7341     -0.00000
     10       7.9474     -0.00000
     11       8.2544      0.00000
     12       9.1428      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5827      1.00000
      2      -8.2732      1.00000
      3      -6.2338      1.00000
      4      -3.4584      1.00000
      5      -0.1671      1.00000
      6       3.6364     -0.00000
      7       5.8484     -0.00000
      8       6.7157     -0.00000
      9       7.7341     -0.00000
     10       7.9474     -0.00000
     11       8.2544      0.00000
     12       9.1428      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5827      1.00000
      2      -8.2732      1.00000
      3      -6.2338      1.00000
      4      -3.4584      1.00000
      5      -0.1671      1.00000
      6       3.6364     -0.00000
      7       5.8484     -0.00000
      8       6.7157     -0.00000
      9       7.7341     -0.00000
     10       7.9474     -0.00000
     11       8.2544      0.00000
     12       9.1428      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5827      1.00000
      2      -8.2732      1.00000
      3      -6.2338      1.00000
      4      -3.4584      1.00000
      5      -0.1671      1.00000
      6       3.6364     -0.00000
      7       5.8484     -0.00000
      8       6.7157     -0.00000
      9       7.7341     -0.00000
     10       7.9474     -0.00000
     11       8.2544      0.00000
     12       9.1428      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5827      1.00000
      2      -8.2732      1.00000
      3      -6.2338      1.00000
      4      -3.4584      1.00000
      5      -0.1671      1.00000
      6       3.6364     -0.00000
      7       5.8484     -0.00000
      8       6.7157     -0.00000
      9       7.7341     -0.00000
     10       7.9474     -0.00000
     11       8.2544      0.00000
     12       9.1428      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5827      1.00000
      2      -8.2732      1.00000
      3      -6.2338      1.00000
      4      -3.4584      1.00000
      5      -0.1671      1.00000
      6       3.6364     -0.00000
      7       5.8484     -0.00000
      8       6.7157     -0.00000
      9       7.7341     -0.00000
     10       7.9474     -0.00000
     11       8.2544      0.00000
     12       9.1428      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0893      1.00000
      2      -6.7776      1.00000
      3      -4.7292      1.00000
      4      -1.9581      1.00000
      5       1.2199      1.00000
      6       2.9046     -0.03491
      7       4.1586     -0.00000
      8       5.1875     -0.00000
      9       6.0562     -0.00000
     10       7.2146     -0.00000
     11       7.8648     -0.00000
     12       8.4625      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0893      1.00000
      2      -6.7776      1.00000
      3      -4.7292      1.00000
      4      -1.9581      1.00000
      5       1.2199      1.00000
      6       2.9046     -0.03491
      7       4.1586     -0.00000
      8       5.1875     -0.00000
      9       6.0562     -0.00000
     10       7.2146     -0.00000
     11       7.8648     -0.00000
     12       8.4625      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0893      1.00000
      2      -6.7776      1.00000
      3      -4.7292      1.00000
      4      -1.9581      1.00000
      5       1.2199      1.00000
      6       2.9046     -0.03491
      7       4.1586     -0.00000
      8       5.1875     -0.00000
      9       6.0562     -0.00000
     10       7.2146     -0.00000
     11       7.8648     -0.00000
     12       8.4625      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0893      1.00000
      2      -6.7776      1.00000
      3      -4.7292      1.00000
      4      -1.9581      1.00000
      5       1.2199      1.00000
      6       2.9046     -0.03491
      7       4.1586     -0.00000
      8       5.1875     -0.00000
      9       6.0562     -0.00000
     10       7.2146     -0.00000
     11       7.8648     -0.00000
     12       8.4625      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0893      1.00000
      2      -6.7776      1.00000
      3      -4.7292      1.00000
      4      -1.9581      1.00000
      5       1.2199      1.00000
      6       2.9046     -0.03491
      7       4.1586     -0.00000
      8       5.1875     -0.00000
      9       6.0562     -0.00000
     10       7.2146     -0.00000
     11       7.8648     -0.00000
     12       8.4625      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0893      1.00000
      2      -6.7776      1.00000
      3      -4.7292      1.00000
      4      -1.9581      1.00000
      5       1.2199      1.00000
      6       2.9046     -0.03491
      7       4.1586     -0.00000
      8       5.1875     -0.00000
      9       6.0562     -0.00000
     10       7.2146     -0.00000
     11       7.8648     -0.00000
     12       8.4625      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0902      1.00000
      2      -4.7794      1.00000
      3      -2.7375      1.00000
      4      -0.7129      1.00000
      5      -0.0447      1.00000
      6       1.0198      1.00000
      7       2.8370      0.00170
      8       3.3974     -0.00000
      9       5.3879     -0.00000
     10       6.6594     -0.00000
     11       7.3539     -0.00000
     12       8.2803      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0902      1.00000
      2      -4.7794      1.00000
      3      -2.7375      1.00000
      4      -0.7129      1.00000
      5      -0.0447      1.00000
      6       1.0198      1.00000
      7       2.8370      0.00170
      8       3.3974     -0.00000
      9       5.3879     -0.00000
     10       6.6594     -0.00000
     11       7.3539     -0.00000
     12       8.2803      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0902      1.00000
      2      -4.7794      1.00000
      3      -2.7375      1.00000
      4      -0.7129      1.00000
      5      -0.0447      1.00000
      6       1.0198      1.00000
      7       2.8370      0.00170
      8       3.3974     -0.00000
      9       5.3879     -0.00000
     10       6.6594     -0.00000
     11       7.3539     -0.00000
     12       8.2803      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0902      1.00000
      2      -4.7794      1.00000
      3      -2.7375      1.00000
      4      -0.7129      1.00000
      5      -0.0447      1.00000
      6       1.0198      1.00000
      7       2.8370      0.00170
      8       3.3974     -0.00000
      9       5.3879     -0.00000
     10       6.6594     -0.00000
     11       7.3539     -0.00000
     12       8.2803      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0902      1.00000
      2      -4.7794      1.00000
      3      -2.7375      1.00000
      4      -0.7129      1.00000
      5      -0.0447      1.00000
      6       1.0198      1.00000
      7       2.8370      0.00170
      8       3.3974     -0.00000
      9       5.3879     -0.00000
     10       6.6594     -0.00000
     11       7.3539     -0.00000
     12       8.2803      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0902      1.00000
      2      -4.7794      1.00000
      3      -2.7375      1.00000
      4      -0.7129      1.00000
      5      -0.0447      1.00000
      6       1.0198      1.00000
      7       2.8370      0.00170
      8       3.3974     -0.00000
      9       5.3879     -0.00000
     10       6.6594     -0.00000
     11       7.3539     -0.00000
     12       8.2803      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6163      1.00000
      2      -3.5531      1.00000
      3      -2.3568      1.00000
      4      -2.2700      1.00000
      5      -0.5649      1.00000
      6       0.2727      1.00000
      7       2.4923      1.00919
      8       2.8772     -0.02842
      9       5.3710     -0.00000
     10       5.8580     -0.00000
     11       7.0006     -0.00000
     12       8.1196     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6163      1.00000
      2      -3.5531      1.00000
      3      -2.3568      1.00000
      4      -2.2700      1.00000
      5      -0.5649      1.00000
      6       0.2727      1.00000
      7       2.4923      1.00919
      8       2.8772     -0.02842
      9       5.3710     -0.00000
     10       5.8580     -0.00000
     11       7.0006     -0.00000
     12       8.1196     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6163      1.00000
      2      -3.5531      1.00000
      3      -2.3568      1.00000
      4      -2.2700      1.00000
      5      -0.5649      1.00000
      6       0.2727      1.00000
      7       2.4923      1.00919
      8       2.8772     -0.02842
      9       5.3710     -0.00000
     10       5.8580     -0.00000
     11       7.0006     -0.00000
     12       8.1196     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3390      1.00000
      2      -7.0277      1.00000
      3      -4.9809      1.00000
      4      -2.2043      1.00000
      5       1.0318      1.00000
      6       4.3937     -0.00000
      7       5.1229     -0.00000
      8       5.6526     -0.00000
      9       6.3992     -0.00000
     10       6.5704     -0.00000
     11       7.1195     -0.00000
     12       8.0119     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3390      1.00000
      2      -7.0277      1.00000
      3      -4.9809      1.00000
      4      -2.2043      1.00000
      5       1.0318      1.00000
      6       4.3937     -0.00000
      7       5.1229     -0.00000
      8       5.6526     -0.00000
      9       6.3992     -0.00000
     10       6.5704     -0.00000
     11       7.1195     -0.00000
     12       8.0119     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3390      1.00000
      2      -7.0277      1.00000
      3      -4.9809      1.00000
      4      -2.2043      1.00000
      5       1.0318      1.00000
      6       4.3937     -0.00000
      7       5.1229     -0.00000
      8       5.6526     -0.00000
      9       6.3992     -0.00000
     10       6.5704     -0.00000
     11       7.1195     -0.00000
     12       8.0119     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5926      1.00000
      2      -5.2809      1.00000
      3      -3.2320      1.00000
      4      -0.5201      1.00000
      5       1.5242      1.00000
      6       2.6447      0.60719
      7       3.2192     -0.00036
      8       4.2698     -0.00000
      9       4.8049     -0.00000
     10       5.5842     -0.00000
     11       6.6247     -0.00000
     12       7.3623     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5926      1.00000
      2      -5.2809      1.00000
      3      -3.2320      1.00000
      4      -0.5201      1.00000
      5       1.5242      1.00000
      6       2.6447      0.60719
      7       3.2192     -0.00036
      8       4.2698     -0.00000
      9       4.8049     -0.00000
     10       5.5842     -0.00000
     11       6.6247     -0.00000
     12       7.3623     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5926      1.00000
      2      -5.2809      1.00000
      3      -3.2320      1.00000
      4      -0.5201      1.00000
      5       1.5242      1.00000
      6       2.6447      0.60718
      7       3.2192     -0.00036
      8       4.2698     -0.00000
      9       4.8049     -0.00000
     10       5.5842     -0.00000
     11       6.6247     -0.00000
     12       7.3623     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5926      1.00000
      2      -5.2809      1.00000
      3      -3.2320      1.00000
      4      -0.5201      1.00000
      5       1.5242      1.00000
      6       2.6447      0.60718
      7       3.2192     -0.00036
      8       4.2698     -0.00000
      9       4.8049     -0.00000
     10       5.5842     -0.00000
     11       6.6247     -0.00000
     12       7.3623     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5926      1.00000
      2      -5.2809      1.00000
      3      -3.2320      1.00000
      4      -0.5201      1.00000
      5       1.5242      1.00000
      6       2.6447      0.60719
      7       3.2192     -0.00036
      8       4.2698     -0.00000
      9       4.8049     -0.00000
     10       5.5842     -0.00000
     11       6.6247     -0.00000
     12       7.3623     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5926      1.00000
      2      -5.2809      1.00000
      3      -3.2320      1.00000
      4      -0.5201      1.00000
      5       1.5242      1.00000
      6       2.6447      0.60719
      7       3.2192     -0.00036
      8       4.2698     -0.00000
      9       4.8049     -0.00000
     10       5.5842     -0.00000
     11       6.6247     -0.00000
     12       7.3623     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3395      1.00000
      2      -3.0410      1.00000
      3      -1.6040      1.00000
      4      -1.1083      1.00000
      5      -0.2549      1.00000
      6       1.6165      1.00000
      7       2.1360      1.00052
      8       3.5725     -0.00000
      9       4.4678     -0.00000
     10       5.0816     -0.00000
     11       5.4956     -0.00000
     12       7.0967     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3395      1.00000
      2      -3.0410      1.00000
      3      -1.6040      1.00000
      4      -1.1083      1.00000
      5      -0.2549      1.00000
      6       1.6165      1.00000
      7       2.1360      1.00052
      8       3.5725     -0.00000
      9       4.4678     -0.00000
     10       5.0816     -0.00000
     11       5.4956     -0.00000
     12       7.0967     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3395      1.00000
      2      -3.0410      1.00000
      3      -1.6040      1.00000
      4      -1.1083      1.00000
      5      -0.2549      1.00000
      6       1.6165      1.00000
      7       2.1360      1.00052
      8       3.5725     -0.00000
      9       4.4678     -0.00000
     10       5.0816     -0.00000
     11       5.4956     -0.00000
     12       7.0967     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3395      1.00000
      2      -3.0410      1.00000
      3      -1.6040      1.00000
      4      -1.1083      1.00000
      5      -0.2549      1.00000
      6       1.6165      1.00000
      7       2.1360      1.00052
      8       3.5725     -0.00000
      9       4.4678     -0.00000
     10       5.0816     -0.00000
     11       5.4956     -0.00000
     12       7.0967     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3395      1.00000
      2      -3.0410      1.00000
      3      -1.6040      1.00000
      4      -1.1083      1.00000
      5      -0.2549      1.00000
      6       1.6165      1.00000
      7       2.1360      1.00052
      8       3.5725     -0.00000
      9       4.4678     -0.00000
     10       5.0816     -0.00000
     11       5.4956     -0.00000
     12       7.0967     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3395      1.00000
      2      -3.0410      1.00000
      3      -1.6040      1.00000
      4      -1.1083      1.00000
      5      -0.2549      1.00000
      6       1.6165      1.00000
      7       2.1360      1.00052
      8       3.5725     -0.00000
      9       4.4678     -0.00000
     10       5.0816     -0.00000
     11       5.4956     -0.00000
     12       7.0967     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5917      1.00000
      2      -3.2890      1.00000
      3      -1.2758      1.00000
      4       0.6871      1.00000
      5       0.7787      1.00000
      6       1.3438      1.00000
      7       2.1639      1.00101
      8       2.5925      0.80237
      9       4.0071     -0.00000
     10       4.7279     -0.00000
     11       4.9230     -0.00000
     12       6.8444     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5917      1.00000
      2      -3.2890      1.00000
      3      -1.2758      1.00000
      4       0.6871      1.00000
      5       0.7787      1.00000
      6       1.3438      1.00000
      7       2.1639      1.00101
      8       2.5925      0.80237
      9       4.0071     -0.00000
     10       4.7279     -0.00000
     11       4.9230     -0.00000
     12       6.8446     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5917      1.00000
      2      -3.2890      1.00000
      3      -1.2758      1.00000
      4       0.6871      1.00000
      5       0.7787      1.00000
      6       1.3438      1.00000
      7       2.1639      1.00101
      8       2.5925      0.80237
      9       4.0071     -0.00000
     10       4.7279     -0.00000
     11       4.9230     -0.00000
     12       6.8451     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1342      1.00000
      2      -2.0581      1.00000
      3      -0.8755      1.00000
      4      -0.8343      1.00000
      5       0.5864      1.00000
      6       0.7593      1.00000
      7       1.6324      1.00000
      8       1.8642      1.00000
      9       3.9854     -0.00000
     10       4.3035     -0.00000
     11       4.6954     -0.00000
     12       6.7567     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1342      1.00000
      2      -2.0581      1.00000
      3      -0.8755      1.00000
      4      -0.8343      1.00000
      5       0.5864      1.00000
      6       0.7593      1.00000
      7       1.6324      1.00000
      8       1.8642      1.00000
      9       3.9854     -0.00000
     10       4.3035     -0.00000
     11       4.6954     -0.00000
     12       6.7567     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1342      1.00000
      2      -2.0581      1.00000
      3      -0.8755      1.00000
      4      -0.8343      1.00000
      5       0.5864      1.00000
      6       0.7593      1.00000
      7       1.6324      1.00000
      8       1.8642      1.00000
      9       3.9854     -0.00000
     10       4.3035     -0.00000
     11       4.6954     -0.00000
     12       6.7567     -0.00000
 Fermi energy:         2.6696962233

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3205      1.00000
      2     -10.0138      1.00000
      3      -7.9868      1.00000
      4      -5.2353      1.00000
      5      -1.9029      1.00000
      6       2.0358      1.00004
      7       4.5084     -0.00000
      8       6.5175     -0.00000
      9       6.7011     -0.00000
     10      10.8393      0.00000
     11      10.8457      0.00000
     12      15.5923      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0724      1.00000
      2      -9.7653      1.00000
      3      -7.7365      1.00000
      4      -4.9803      1.00000
      5      -1.6527      1.00000
      6       2.2820      1.00977
      7       4.7196     -0.00000
      8       6.7239     -0.00000
      9       6.9022     -0.00000
     10      10.9727      0.00000
     11      11.0265      0.00000
     12      12.3630      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0724      1.00000
      2      -9.7653      1.00000
      3      -7.7365      1.00000
      4      -4.9803      1.00000
      5      -1.6527      1.00000
      6       2.2820      1.00977
      7       4.7196     -0.00000
      8       6.7239     -0.00000
      9       6.9022     -0.00000
     10      10.9727      0.00000
     11      11.0265      0.00000
     12      12.3630      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0724      1.00000
      2      -9.7653      1.00000
      3      -7.7365      1.00000
      4      -4.9803      1.00000
      5      -1.6527      1.00000
      6       2.2820      1.00977
      7       4.7196     -0.00000
      8       6.7239     -0.00000
      9       6.9022     -0.00000
     10      10.9727      0.00000
     11      11.0265      0.00000
     12      12.3630      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3279      1.00000
      2      -9.0196      1.00000
      3      -6.9853      1.00000
      4      -4.2176      1.00000
      5      -0.9062      1.00000
      6       2.9863     -0.02378
      7       5.3347     -0.00000
      8       7.2769     -0.00000
      9       7.4464     -0.00000
     10       8.6211      0.00000
     11       9.4727      0.00000
     12      11.1676      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3279      1.00000
      2      -9.0196      1.00000
      3      -6.9853      1.00000
      4      -4.2176      1.00000
      5      -0.9062      1.00000
      6       2.9863     -0.02378
      7       5.3347     -0.00000
      8       7.2769     -0.00000
      9       7.4464     -0.00000
     10       8.6211      0.00000
     11       9.4727      0.00000
     12      11.1676      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3279      1.00000
      2      -9.0196      1.00000
      3      -6.9853      1.00000
      4      -4.2176      1.00000
      5      -0.9062      1.00000
      6       2.9863     -0.02378
      7       5.3347     -0.00000
      8       7.2769     -0.00000
      9       7.4464     -0.00000
     10       8.6211      0.00000
     11       9.4727      0.00000
     12      11.1676      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0852      1.00000
      2      -7.7748      1.00000
      3      -5.7318      1.00000
      4      -2.9546      1.00000
      5       0.3140      1.00000
      6       3.8559     -0.00000
      7       4.8045     -0.00000
      8       5.8578     -0.00000
      9       6.4570     -0.00000
     10       7.6427     -0.00000
     11       8.3835      0.00000
     12       8.6499      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0852      1.00000
      2      -7.7748      1.00000
      3      -5.7318      1.00000
      4      -2.9546      1.00000
      5       0.3140      1.00000
      6       3.8559     -0.00000
      7       4.8045     -0.00000
      8       5.8578     -0.00000
      9       6.4570     -0.00000
     10       7.6427     -0.00000
     11       8.3835      0.00000
     12       8.6499      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0852      1.00000
      2      -7.7748      1.00000
      3      -5.7318      1.00000
      4      -2.9546      1.00000
      5       0.3140      1.00000
      6       3.8559     -0.00000
      7       4.8045     -0.00000
      8       5.8578     -0.00000
      9       6.4570     -0.00000
     10       7.6427     -0.00000
     11       8.3835      0.00000
     12       8.6499      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3400      1.00000
      2      -6.0276      1.00000
      3      -3.9769      1.00000
      4      -1.2442      1.00000
      5       0.8156      1.00000
      6       1.9931      1.00001
      7       2.5510      0.91794
      8       4.2792     -0.00000
      9       5.7632     -0.00000
     10       6.8291     -0.00000
     11       7.8879     -0.00000
     12       9.4574      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3400      1.00000
      2      -6.0276      1.00000
      3      -3.9769      1.00000
      4      -1.2442      1.00000
      5       0.8156      1.00000
      6       1.9931      1.00001
      7       2.5510      0.91794
      8       4.2792     -0.00000
      9       5.7632     -0.00000
     10       6.8291     -0.00000
     11       7.8879     -0.00000
     12       9.4728      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3400      1.00000
      2      -6.0276      1.00000
      3      -3.9769      1.00000
      4      -1.2442      1.00000
      5       0.8156      1.00000
      6       1.9931      1.00001
      7       2.5510      0.91794
      8       4.2792     -0.00000
      9       5.7632     -0.00000
     10       6.8291     -0.00000
     11       7.8879     -0.00000
     12       9.4599      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0862      1.00000
      2      -3.7824      1.00000
      3      -2.3413      1.00000
      4      -1.8290      1.00000
      5      -0.9820      1.00000
      6       0.9221      1.00000
      7       1.5147      1.00000
      8       3.8716     -0.00000
      9       4.2836     -0.00000
     10       6.7587     -0.00000
     11       7.6669     -0.00000
     12       9.8391      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0862      1.00000
      2      -3.7824      1.00000
      3      -2.3413      1.00000
      4      -1.8290      1.00000
      5      -0.9820      1.00000
      6       0.9221      1.00000
      7       1.5147      1.00000
      8       3.8716     -0.00000
      9       4.2836     -0.00000
     10       6.7587     -0.00000
     11       7.6669     -0.00000
     12       9.8391      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0862      1.00000
      2      -3.7824      1.00000
      3      -2.3413      1.00000
      4      -1.8290      1.00000
      5      -0.9820      1.00000
      6       0.9221      1.00000
      7       1.5147      1.00000
      8       3.8716     -0.00000
      9       4.2836     -0.00000
     10       6.7587     -0.00000
     11       7.6669     -0.00000
     12       9.8391      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5761      1.00000
      2      -9.2682      1.00000
      3      -7.2358      1.00000
      4      -4.4715      1.00000
      5      -1.1542      1.00000
      6       2.7577      0.16363
      7       5.1350     -0.00000
      8       7.1258     -0.00000
      9       7.2861     -0.00000
     10      10.4586      0.00000
     11      10.4822      0.00000
     12      11.1863      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5761      1.00000
      2      -9.2682      1.00000
      3      -7.2358      1.00000
      4      -4.4715      1.00000
      5      -1.1542      1.00000
      6       2.7577      0.16363
      7       5.1350     -0.00000
      8       7.1258     -0.00000
      9       7.2861     -0.00000
     10      10.4586      0.00000
     11      10.4822      0.00000
     12      11.1862      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5761      1.00000
      2      -9.2682      1.00000
      3      -7.2358      1.00000
      4      -4.4715      1.00000
      5      -1.1542      1.00000
      6       2.7577      0.16363
      7       5.1350     -0.00000
      8       7.1258     -0.00000
      9       7.2861     -0.00000
     10      10.4586      0.00000
     11      10.4822      0.00000
     12      11.1878      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5827      1.00000
      2      -8.2732      1.00000
      3      -6.2338      1.00000
      4      -3.4584      1.00000
      5      -0.1671      1.00000
      6       3.6364     -0.00000
      7       5.8484     -0.00000
      8       6.7157     -0.00000
      9       7.7341     -0.00000
     10       7.9474     -0.00000
     11       8.2544      0.00000
     12       9.1430      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5827      1.00000
      2      -8.2732      1.00000
      3      -6.2338      1.00000
      4      -3.4584      1.00000
      5      -0.1671      1.00000
      6       3.6364     -0.00000
      7       5.8484     -0.00000
      8       6.7157     -0.00000
      9       7.7341     -0.00000
     10       7.9474     -0.00000
     11       8.2544      0.00000
     12       9.1435      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5827      1.00000
      2      -8.2732      1.00000
      3      -6.2338      1.00000
      4      -3.4584      1.00000
      5      -0.1671      1.00000
      6       3.6364     -0.00000
      7       5.8484     -0.00000
      8       6.7157     -0.00000
      9       7.7341     -0.00000
     10       7.9474     -0.00000
     11       8.2544      0.00000
     12       9.1435      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5827      1.00000
      2      -8.2732      1.00000
      3      -6.2338      1.00000
      4      -3.4584      1.00000
      5      -0.1671      1.00000
      6       3.6364     -0.00000
      7       5.8484     -0.00000
      8       6.7157     -0.00000
      9       7.7341     -0.00000
     10       7.9474     -0.00000
     11       8.2544      0.00000
     12       9.1430      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5827      1.00000
      2      -8.2732      1.00000
      3      -6.2338      1.00000
      4      -3.4584      1.00000
      5      -0.1671      1.00000
      6       3.6364     -0.00000
      7       5.8484     -0.00000
      8       6.7157     -0.00000
      9       7.7341     -0.00000
     10       7.9474     -0.00000
     11       8.2544      0.00000
     12       9.1431      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5827      1.00000
      2      -8.2732      1.00000
      3      -6.2338      1.00000
      4      -3.4584      1.00000
      5      -0.1671      1.00000
      6       3.6364     -0.00000
      7       5.8484     -0.00000
      8       6.7157     -0.00000
      9       7.7341     -0.00000
     10       7.9474     -0.00000
     11       8.2544      0.00000
     12       9.1432      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0893      1.00000
      2      -6.7776      1.00000
      3      -4.7292      1.00000
      4      -1.9581      1.00000
      5       1.2199      1.00000
      6       2.9046     -0.03491
      7       4.1586     -0.00000
      8       5.1875     -0.00000
      9       6.0562     -0.00000
     10       7.2146     -0.00000
     11       7.8648     -0.00000
     12       8.4625      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0893      1.00000
      2      -6.7776      1.00000
      3      -4.7292      1.00000
      4      -1.9581      1.00000
      5       1.2199      1.00000
      6       2.9046     -0.03491
      7       4.1586     -0.00000
      8       5.1875     -0.00000
      9       6.0562     -0.00000
     10       7.2146     -0.00000
     11       7.8648     -0.00000
     12       8.4625      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0893      1.00000
      2      -6.7776      1.00000
      3      -4.7292      1.00000
      4      -1.9581      1.00000
      5       1.2199      1.00000
      6       2.9046     -0.03491
      7       4.1586     -0.00000
      8       5.1875     -0.00000
      9       6.0562     -0.00000
     10       7.2146     -0.00000
     11       7.8648     -0.00000
     12       8.4625      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0893      1.00000
      2      -6.7776      1.00000
      3      -4.7292      1.00000
      4      -1.9581      1.00000
      5       1.2199      1.00000
      6       2.9046     -0.03491
      7       4.1586     -0.00000
      8       5.1875     -0.00000
      9       6.0562     -0.00000
     10       7.2146     -0.00000
     11       7.8648     -0.00000
     12       8.4625      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0893      1.00000
      2      -6.7776      1.00000
      3      -4.7292      1.00000
      4      -1.9581      1.00000
      5       1.2199      1.00000
      6       2.9046     -0.03491
      7       4.1586     -0.00000
      8       5.1875     -0.00000
      9       6.0562     -0.00000
     10       7.2146     -0.00000
     11       7.8648     -0.00000
     12       8.4625      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0893      1.00000
      2      -6.7776      1.00000
      3      -4.7292      1.00000
      4      -1.9581      1.00000
      5       1.2199      1.00000
      6       2.9046     -0.03491
      7       4.1586     -0.00000
      8       5.1875     -0.00000
      9       6.0562     -0.00000
     10       7.2146     -0.00000
     11       7.8648     -0.00000
     12       8.4625      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0902      1.00000
      2      -4.7794      1.00000
      3      -2.7375      1.00000
      4      -0.7129      1.00000
      5      -0.0447      1.00000
      6       1.0198      1.00000
      7       2.8370      0.00170
      8       3.3974     -0.00000
      9       5.3879     -0.00000
     10       6.6594     -0.00000
     11       7.3539     -0.00000
     12       8.2802      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0902      1.00000
      2      -4.7794      1.00000
      3      -2.7375      1.00000
      4      -0.7129      1.00000
      5      -0.0447      1.00000
      6       1.0198      1.00000
      7       2.8370      0.00170
      8       3.3974     -0.00000
      9       5.3879     -0.00000
     10       6.6594     -0.00000
     11       7.3539     -0.00000
     12       8.2802      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0902      1.00000
      2      -4.7794      1.00000
      3      -2.7375      1.00000
      4      -0.7129      1.00000
      5      -0.0447      1.00000
      6       1.0198      1.00000
      7       2.8370      0.00170
      8       3.3974     -0.00000
      9       5.3879     -0.00000
     10       6.6594     -0.00000
     11       7.3539     -0.00000
     12       8.2802      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0902      1.00000
      2      -4.7794      1.00000
      3      -2.7375      1.00000
      4      -0.7129      1.00000
      5      -0.0447      1.00000
      6       1.0198      1.00000
      7       2.8370      0.00170
      8       3.3974     -0.00000
      9       5.3879     -0.00000
     10       6.6594     -0.00000
     11       7.3539     -0.00000
     12       8.2802      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0902      1.00000
      2      -4.7794      1.00000
      3      -2.7375      1.00000
      4      -0.7129      1.00000
      5      -0.0447      1.00000
      6       1.0198      1.00000
      7       2.8370      0.00170
      8       3.3974     -0.00000
      9       5.3879     -0.00000
     10       6.6594     -0.00000
     11       7.3539     -0.00000
     12       8.2802      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0902      1.00000
      2      -4.7794      1.00000
      3      -2.7375      1.00000
      4      -0.7129      1.00000
      5      -0.0447      1.00000
      6       1.0198      1.00000
      7       2.8370      0.00170
      8       3.3974     -0.00000
      9       5.3879     -0.00000
     10       6.6594     -0.00000
     11       7.3539     -0.00000
     12       8.2802      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6163      1.00000
      2      -3.5531      1.00000
      3      -2.3568      1.00000
      4      -2.2700      1.00000
      5      -0.5649      1.00000
      6       0.2727      1.00000
      7       2.4923      1.00919
      8       2.8772     -0.02842
      9       5.3710     -0.00000
     10       5.8580     -0.00000
     11       7.0006     -0.00000
     12       8.1196     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6163      1.00000
      2      -3.5531      1.00000
      3      -2.3568      1.00000
      4      -2.2700      1.00000
      5      -0.5649      1.00000
      6       0.2727      1.00000
      7       2.4923      1.00919
      8       2.8772     -0.02842
      9       5.3710     -0.00000
     10       5.8580     -0.00000
     11       7.0006     -0.00000
     12       8.1196     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6163      1.00000
      2      -3.5531      1.00000
      3      -2.3568      1.00000
      4      -2.2700      1.00000
      5      -0.5649      1.00000
      6       0.2727      1.00000
      7       2.4923      1.00919
      8       2.8772     -0.02842
      9       5.3710     -0.00000
     10       5.8580     -0.00000
     11       7.0006     -0.00000
     12       8.1196     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3390      1.00000
      2      -7.0277      1.00000
      3      -4.9809      1.00000
      4      -2.2043      1.00000
      5       1.0318      1.00000
      6       4.3937     -0.00000
      7       5.1229     -0.00000
      8       5.6526     -0.00000
      9       6.3992     -0.00000
     10       6.5704     -0.00000
     11       7.1195     -0.00000
     12       8.0119     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3390      1.00000
      2      -7.0277      1.00000
      3      -4.9809      1.00000
      4      -2.2043      1.00000
      5       1.0318      1.00000
      6       4.3937     -0.00000
      7       5.1229     -0.00000
      8       5.6526     -0.00000
      9       6.3992     -0.00000
     10       6.5704     -0.00000
     11       7.1195     -0.00000
     12       8.0119     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3390      1.00000
      2      -7.0277      1.00000
      3      -4.9809      1.00000
      4      -2.2043      1.00000
      5       1.0318      1.00000
      6       4.3937     -0.00000
      7       5.1229     -0.00000
      8       5.6526     -0.00000
      9       6.3992     -0.00000
     10       6.5704     -0.00000
     11       7.1195     -0.00000
     12       8.0119     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5926      1.00000
      2      -5.2809      1.00000
      3      -3.2320      1.00000
      4      -0.5201      1.00000
      5       1.5242      1.00000
      6       2.6447      0.60718
      7       3.2192     -0.00036
      8       4.2698     -0.00000
      9       4.8049     -0.00000
     10       5.5842     -0.00000
     11       6.6247     -0.00000
     12       7.3623     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5926      1.00000
      2      -5.2809      1.00000
      3      -3.2320      1.00000
      4      -0.5201      1.00000
      5       1.5242      1.00000
      6       2.6447      0.60718
      7       3.2192     -0.00036
      8       4.2698     -0.00000
      9       4.8049     -0.00000
     10       5.5842     -0.00000
     11       6.6247     -0.00000
     12       7.3623     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5926      1.00000
      2      -5.2809      1.00000
      3      -3.2320      1.00000
      4      -0.5201      1.00000
      5       1.5242      1.00000
      6       2.6447      0.60718
      7       3.2192     -0.00036
      8       4.2698     -0.00000
      9       4.8049     -0.00000
     10       5.5842     -0.00000
     11       6.6247     -0.00000
     12       7.3623     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5926      1.00000
      2      -5.2809      1.00000
      3      -3.2320      1.00000
      4      -0.5201      1.00000
      5       1.5242      1.00000
      6       2.6447      0.60718
      7       3.2192     -0.00036
      8       4.2698     -0.00000
      9       4.8049     -0.00000
     10       5.5842     -0.00000
     11       6.6247     -0.00000
     12       7.3623     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5926      1.00000
      2      -5.2809      1.00000
      3      -3.2320      1.00000
      4      -0.5201      1.00000
      5       1.5242      1.00000
      6       2.6447      0.60718
      7       3.2192     -0.00036
      8       4.2698     -0.00000
      9       4.8049     -0.00000
     10       5.5842     -0.00000
     11       6.6247     -0.00000
     12       7.3623     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5926      1.00000
      2      -5.2809      1.00000
      3      -3.2320      1.00000
      4      -0.5201      1.00000
      5       1.5242      1.00000
      6       2.6447      0.60719
      7       3.2192     -0.00036
      8       4.2698     -0.00000
      9       4.8049     -0.00000
     10       5.5842     -0.00000
     11       6.6247     -0.00000
     12       7.3623     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3395      1.00000
      2      -3.0410      1.00000
      3      -1.6040      1.00000
      4      -1.1083      1.00000
      5      -0.2549      1.00000
      6       1.6165      1.00000
      7       2.1360      1.00052
      8       3.5725     -0.00000
      9       4.4678     -0.00000
     10       5.0816     -0.00000
     11       5.4956     -0.00000
     12       7.0967     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3395      1.00000
      2      -3.0410      1.00000
      3      -1.6040      1.00000
      4      -1.1083      1.00000
      5      -0.2549      1.00000
      6       1.6165      1.00000
      7       2.1360      1.00052
      8       3.5725     -0.00000
      9       4.4678     -0.00000
     10       5.0816     -0.00000
     11       5.4956     -0.00000
     12       7.0967     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3395      1.00000
      2      -3.0410      1.00000
      3      -1.6040      1.00000
      4      -1.1083      1.00000
      5      -0.2549      1.00000
      6       1.6165      1.00000
      7       2.1360      1.00052
      8       3.5725     -0.00000
      9       4.4678     -0.00000
     10       5.0816     -0.00000
     11       5.4956     -0.00000
     12       7.0967     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3395      1.00000
      2      -3.0410      1.00000
      3      -1.6040      1.00000
      4      -1.1083      1.00000
      5      -0.2549      1.00000
      6       1.6165      1.00000
      7       2.1360      1.00052
      8       3.5725     -0.00000
      9       4.4678     -0.00000
     10       5.0816     -0.00000
     11       5.4956     -0.00000
     12       7.0967     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3395      1.00000
      2      -3.0410      1.00000
      3      -1.6040      1.00000
      4      -1.1083      1.00000
      5      -0.2549      1.00000
      6       1.6165      1.00000
      7       2.1360      1.00052
      8       3.5725     -0.00000
      9       4.4678     -0.00000
     10       5.0816     -0.00000
     11       5.4956     -0.00000
     12       7.0967     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3395      1.00000
      2      -3.0410      1.00000
      3      -1.6040      1.00000
      4      -1.1083      1.00000
      5      -0.2549      1.00000
      6       1.6165      1.00000
      7       2.1360      1.00052
      8       3.5725     -0.00000
      9       4.4678     -0.00000
     10       5.0816     -0.00000
     11       5.4956     -0.00000
     12       7.0967     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5917      1.00000
      2      -3.2890      1.00000
      3      -1.2758      1.00000
      4       0.6871      1.00000
      5       0.7787      1.00000
      6       1.3438      1.00000
      7       2.1639      1.00101
      8       2.5925      0.80237
      9       4.0071     -0.00000
     10       4.7279     -0.00000
     11       4.9230     -0.00000
     12       6.8447     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5917      1.00000
      2      -3.2890      1.00000
      3      -1.2758      1.00000
      4       0.6871      1.00000
      5       0.7787      1.00000
      6       1.3438      1.00000
      7       2.1639      1.00101
      8       2.5925      0.80237
      9       4.0071     -0.00000
     10       4.7279     -0.00000
     11       4.9230     -0.00000
     12       6.8444     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5917      1.00000
      2      -3.2890      1.00000
      3      -1.2758      1.00000
      4       0.6871      1.00000
      5       0.7787      1.00000
      6       1.3438      1.00000
      7       2.1639      1.00101
      8       2.5925      0.80236
      9       4.0071     -0.00000
     10       4.7279     -0.00000
     11       4.9230     -0.00000
     12       6.8445     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1342      1.00000
      2      -2.0581      1.00000
      3      -0.8755      1.00000
      4      -0.8343      1.00000
      5       0.5864      1.00000
      6       0.7593      1.00000
      7       1.6324      1.00000
      8       1.8642      1.00000
      9       3.9854     -0.00000
     10       4.3035     -0.00000
     11       4.6954     -0.00000
     12       6.7567     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1342      1.00000
      2      -2.0581      1.00000
      3      -0.8755      1.00000
      4      -0.8343      1.00000
      5       0.5864      1.00000
      6       0.7593      1.00000
      7       1.6324      1.00000
      8       1.8642      1.00000
      9       3.9854     -0.00000
     10       4.3035     -0.00000
     11       4.6954     -0.00000
     12       6.7567     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1342      1.00000
      2      -2.0581      1.00000
      3      -0.8755      1.00000
      4      -0.8343      1.00000
      5       0.5864      1.00000
      6       0.7593      1.00000
      7       1.6324      1.00000
      8       1.8642      1.00000
      9       3.9854     -0.00000
     10       4.3035     -0.00000
     11       4.6954     -0.00000
     12       6.7567     -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
  8.083  13.800   0.000  -0.002   0.000   0.000  -0.006   0.000
 13.800  23.551   0.000  -0.003   0.000   0.000  -0.010   0.000
  0.000   0.000   1.879  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.472  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.469
  0.000   0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.083  13.800   0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.800  23.551   0.000  -0.003   0.000  -0.000  -0.010   0.000
  0.000   0.000   1.879  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.472  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.469
 -0.000  -0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
117.893 -62.953  -0.000  -0.343   0.000   0.000   0.018  -0.000
-62.953  33.616   0.000   0.174  -0.000  -0.000  -0.008   0.000
 -0.000   0.000   2.087  -0.000  -0.000  -0.324   0.000   0.000
 -0.343   0.174  -0.000   1.626   0.000   0.000  -0.250  -0.000
  0.000  -0.000  -0.000   0.000   2.087   0.000  -0.000  -0.324
  0.000  -0.000  -0.324   0.000   0.000   0.050  -0.000  -0.000
  0.018  -0.008   0.000  -0.250  -0.000  -0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.324  -0.000   0.000   0.050
 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      0.0008: real time      0.0008
    FORHF :  cpu time    101.4355: real time    101.8158
    FORNL :  cpu time      0.0455: real time      0.0457
    FORCOR:  cpu time      1.1421: real time      1.1446
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   -.322E-06 0.366E-06 0.155E+03   0.417E-13 0.243E-13 -.154E+03   0.631E-06 -.614E-06 -.870E+00
   0.329E-05 -.800E-07 0.512E+02   -.129E-12 -.789E-13 -.516E+02   -.305E-05 0.458E-06 0.417E+00
   0.338E-05 0.193E-05 -.510E+02   0.140E-12 0.814E-13 0.514E+02   -.339E-05 -.165E-05 -.453E+00
   -.289E-05 0.377E-05 -.155E+03   -.489E-13 -.275E-13 0.154E+03   0.232E-05 -.396E-05 0.910E+00
 -----------------------------------------------------------------------------------------------
   0.284E-05 0.581E-05 -.696E-02   0.416E-14 -.674E-15 0.000E+00   -.348E-05 -.577E-05 0.450E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000      0.006533
      1.42873      0.82488      2.34957        -0.000001     -0.000000     -0.024343
      2.85746      1.64976      4.69894         0.000001      0.000001      0.000943
      0.00000      0.00000      7.04076        -0.000000     -0.000000      0.016866
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000000     -0.003104


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92958893 eV

  energy  without entropy=      -10.92749688  energy(sigma->0) =      -10.92889158
 
 d Force = 0.4644149E-06[-0.159E-04, 0.168E-04]  d Energy =-0.2161784E-05 0.263E-05
 d Force = 0.4940159E+00[ 0.494E+00, 0.494E+00]  d Ewald  = 0.4940159E+00-0.102E-07


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


    POTLOK:  cpu time      1.1457: real time      1.1481


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




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


    WAVPRE:  cpu time      0.0033: real time      0.0993
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0302: real time      0.0303
    POTLOK:  cpu time      1.1445: real time      1.1470
    EDDIAG:  cpu time    138.6348: real time    139.1745
    CHARGE:  cpu time      0.0778: real time      0.0781
 writing wavefunctions
     LOOP+:  cpu time   1363.3412: real time   1368.8222


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


    POTLOK:  cpu time      0.3767: real time      0.3778
    SETDIJ:  cpu time      0.7675: real time      0.7688
    TRIAL :  cpu time    138.7936: real time    139.3311
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0777: real time      0.0780
    --------------------------------------------
      LOOP:  cpu time    140.0190: real time    140.6523

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1390422E-02  (-0.8358658E-03)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0026332 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.01533925
  -Hartree energ DENC   =      -501.10853526
  -exchange      EXHF   =        26.44220527
  -V(xc)+E(xc)   XCENC  =       -66.90915376
  PAW double counting   =     82717.16790438   -82636.40494239
  entropy T*S    EENTRO =        -0.00221688
  eigenvalues    EBANDS =       -34.03825296
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92819198 eV

  energy without entropy =      -10.92597510  energy(sigma->0) =      -10.92745302
  exchange ACFDT corr.  =        -0.00341846  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   2)  ---------------------------------------


    POTLOK:  cpu time      0.3780: real time      0.3791
    SETDIJ:  cpu time      0.7698: real time      0.7711
    TRIAL :  cpu time    138.3275: real time    138.8580
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0778: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    139.5552: real time    140.0885

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.6127446E-03  (-0.5105863E-03)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0026291 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.01533925
  -Hartree energ DENC   =      -500.71440984
  -exchange      EXHF   =        26.43962335
  -V(xc)+E(xc)   XCENC  =       -66.91002739
  PAW double counting   =     82713.08302238   -82632.31997443
  entropy T*S    EENTRO =        -0.00223823
  eigenvalues    EBANDS =       -34.42959430
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92880472 eV

  energy without entropy =      -10.92656649  energy(sigma->0) =      -10.92805864
  exchange ACFDT corr.  =        -0.00343701  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3779: real time      0.3792
    SETDIJ:  cpu time      0.7688: real time      0.7701
    TRIAL :  cpu time    138.5275: real time    139.0569
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0778: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    139.7542: real time    140.2866

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3518523E-03  (-0.3159621E-03)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0026307 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.01533925
  -Hartree energ DENC   =      -500.44474892
  -exchange      EXHF   =        26.43749318
  -V(xc)+E(xc)   XCENC  =       -66.91073983
  PAW double counting   =     82710.96814397   -82630.20502209
  entropy T*S    EENTRO =        -0.00224025
  eigenvalues    EBANDS =       -34.69681705
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92915657 eV

  energy without entropy =      -10.92691632  energy(sigma->0) =      -10.92840982
  exchange ACFDT corr.  =        -0.00345234  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time      0.3776: real time      0.3787
    SETDIJ:  cpu time      0.7697: real time      0.7710
    TRIAL :  cpu time    138.7354: real time    139.2653
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0779: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    139.9628: real time    140.4955

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2430334E-03  (-0.1969370E-03)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0026345 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.01533925
  -Hartree energ DENC   =      -500.46585358
  -exchange      EXHF   =        26.43698497
  -V(xc)+E(xc)   XCENC  =       -66.91090087
  PAW double counting   =     82714.42988138   -82633.66678821
  entropy T*S    EENTRO =        -0.00223432
  eigenvalues    EBANDS =       -34.67525543
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92939961 eV

  energy without entropy =      -10.92716529  energy(sigma->0) =      -10.92865483
  exchange ACFDT corr.  =        -0.00345490  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   5)  ---------------------------------------


    POTLOK:  cpu time      0.3788: real time      0.3800
    SETDIJ:  cpu time      0.7680: real time      0.7694
    TRIAL :  cpu time    138.7766: real time    139.3092
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0780: real time      0.0783
    --------------------------------------------
      LOOP:  cpu time    140.0037: real time    140.5392

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1373939E-03  (-0.7475611E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0026360 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.01533925
  -Hartree energ DENC   =      -500.60859840
  -exchange      EXHF   =        26.43744216
  -V(xc)+E(xc)   XCENC  =       -66.91073609
  PAW double counting   =     82722.50627846   -82641.74324563
  entropy T*S    EENTRO =        -0.00223273
  eigenvalues    EBANDS =       -34.53321557
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92953700 eV

  energy without entropy =      -10.92730427  energy(sigma->0) =      -10.92879276
  exchange ACFDT corr.  =        -0.00345177  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time      0.3778: real time      0.3790
    SETDIJ:  cpu time      0.7702: real time      0.7715
    TRIAL :  cpu time    138.0737: real time    138.6079
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0779: real time      0.0782
    --------------------------------------------
      LOOP:  cpu time    139.3019: real time    139.8389

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5065849E-04  (-0.4178011E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0026338 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.01533925
  -Hartree energ DENC   =      -500.69164672
  -exchange      EXHF   =        26.43791465
  -V(xc)+E(xc)   XCENC  =       -66.91056077
  PAW double counting   =     82733.34225920   -82652.57932242
  entropy T*S    EENTRO =        -0.00223797
  eigenvalues    EBANDS =       -34.45077127
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92958766 eV

  energy without entropy =      -10.92734969  energy(sigma->0) =      -10.92884167
  exchange ACFDT corr.  =        -0.00345096  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time      0.3783: real time      0.3795
    SETDIJ:  cpu time      0.7686: real time      0.7700
    TRIAL :  cpu time    138.4260: real time    138.9577
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0778: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    139.6529: real time    140.1875

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3263539E-04  (-0.2675811E-04)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0026294 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.01533925
  -Hartree energ DENC   =      -500.67778778
  -exchange      EXHF   =        26.43800373
  -V(xc)+E(xc)   XCENC  =       -66.91051539
  PAW double counting   =     82745.10906201   -82664.34612628
  entropy T*S    EENTRO =        -0.00224649
  eigenvalues    EBANDS =       -34.46479100
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92962030 eV

  energy without entropy =      -10.92737381  energy(sigma->0) =      -10.92887147
  exchange ACFDT corr.  =        -0.00345428  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time      0.3769: real time      0.3781
    SETDIJ:  cpu time      0.7681: real time      0.7694
    TRIAL :  cpu time    138.1464: real time    138.6811
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0779: real time      0.0782
    --------------------------------------------
      LOOP:  cpu time    139.3716: real time    139.9090

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1927109E-04  (-0.1302063E-04)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0026244 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.01533925
  -Hartree energ DENC   =      -500.62980772
  -exchange      EXHF   =        26.43785499
  -V(xc)+E(xc)   XCENC  =       -66.91055296
  PAW double counting   =     82756.29901570   -82675.53606679
  entropy T*S    EENTRO =        -0.00225426
  eigenvalues    EBANDS =       -34.51260870
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92963957 eV

  energy without entropy =      -10.92738530  energy(sigma->0) =      -10.92888815
  exchange ACFDT corr.  =        -0.00345967  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   9)  ---------------------------------------


    POTLOK:  cpu time      0.3782: real time      0.3795
    SETDIJ:  cpu time      0.7695: real time      0.7709
    TRIAL :  cpu time    138.3200: real time    138.8537
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0780: real time      0.0783
    --------------------------------------------
      LOOP:  cpu time    139.5480: real time    140.0846

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1026957E-04  (-0.9687226E-05)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0026198 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.01533925
  -Hartree energ DENC   =      -500.60895212
  -exchange      EXHF   =        26.43773432
  -V(xc)+E(xc)   XCENC  =       -66.91058340
  PAW double counting   =     82766.56792888   -82685.80497969
  entropy T*S    EENTRO =        -0.00226002
  eigenvalues    EBANDS =       -34.53331597
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92964984 eV

  energy without entropy =      -10.92738982  energy(sigma->0) =      -10.92889650
  exchange ACFDT corr.  =        -0.00346471  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(  10)  ---------------------------------------


    POTLOK:  cpu time      0.3777: real time      0.3788
    SETDIJ:  cpu time      0.7676: real time      0.7689
    TRIAL :  cpu time    138.2211: real time    138.7555
    CORREC:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time    138.2812: real time    138.8166
    CHARGE:  cpu time      0.0776: real time      0.0779
    --------------------------------------------
      LOOP:  cpu time    277.7275: real time    278.8000

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7788300E-05  (-0.5384037E-05)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0026158 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.01533925
  -Hartree energ DENC   =      -500.62020704
  -exchange      EXHF   =        26.43769416
  -V(xc)+E(xc)   XCENC  =       -66.91058609
  PAW double counting   =     82775.61209142   -82694.84911960
  entropy T*S    EENTRO =        -0.00226456
  eigenvalues    EBANDS =       -34.52205123
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92965762 eV

  energy without entropy =      -10.92739307  energy(sigma->0) =      -10.92890277
  exchange ACFDT corr.  =        -0.00346855  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0210


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3819       2 -70.4174       3 -70.4185       4 -70.3790
 
 
 
 E-fermi :   2.6689     XC(G=0):  -4.7855     alpha+bet : -8.1680

 Fermi energy:         2.6689142879

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3145      1.00000
      2     -10.0145      1.00000
      3      -7.9850      1.00000
      4      -5.2437      1.00000
      5      -1.9066      1.00000
      6       2.0209      1.00003
      7       4.5065     -0.00000
      8       6.5165     -0.00000
      9       6.6992     -0.00000
     10      10.8336      0.00000
     11      10.8484      0.00000
     12      15.5973      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0664      1.00000
      2      -9.7660      1.00000
      3      -7.7346      1.00000
      4      -4.9886      1.00000
      5      -1.6562      1.00000
      6       2.2675      1.00808
      7       4.7179     -0.00000
      8       6.7229     -0.00000
      9       6.9002     -0.00000
     10      10.9690      0.00000
     11      11.0282      0.00000
     12      12.3671      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0664      1.00000
      2      -9.7660      1.00000
      3      -7.7346      1.00000
      4      -4.9886      1.00000
      5      -1.6562      1.00000
      6       2.2675      1.00808
      7       4.7179     -0.00000
      8       6.7229     -0.00000
      9       6.9002     -0.00000
     10      10.9690      0.00000
     11      11.0282      0.00000
     12      12.3671      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0664      1.00000
      2      -9.7660      1.00000
      3      -7.7346      1.00000
      4      -4.9886      1.00000
      5      -1.6562      1.00000
      6       2.2675      1.00808
      7       4.7179     -0.00000
      8       6.7229     -0.00000
      9       6.9002     -0.00000
     10      10.9690      0.00000
     11      11.0282      0.00000
     12      12.3671      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3218      1.00000
      2      -9.0202      1.00000
      3      -6.9833      1.00000
      4      -4.2258      1.00000
      5      -0.9093      1.00000
      6       2.9730     -0.02632
      7       5.3332     -0.00000
      8       7.2771     -0.00000
      9       7.4452     -0.00000
     10       8.6252      0.00000
     11       9.4721      0.00000
     12      11.1680      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3218      1.00000
      2      -9.0202      1.00000
      3      -6.9833      1.00000
      4      -4.2258      1.00000
      5      -0.9093      1.00000
      6       2.9730     -0.02632
      7       5.3332     -0.00000
      8       7.2771     -0.00000
      9       7.4452     -0.00000
     10       8.6252      0.00000
     11       9.4721      0.00000
     12      11.1680      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3218      1.00000
      2      -9.0202      1.00000
      3      -6.9833      1.00000
      4      -4.2258      1.00000
      5      -0.9093      1.00000
      6       2.9730     -0.02632
      7       5.3332     -0.00000
      8       7.2771     -0.00000
      9       7.4452     -0.00000
     10       8.6252      0.00000
     11       9.4721      0.00000
     12      11.1680      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0790      1.00000
      2      -7.7754      1.00000
      3      -5.7296      1.00000
      4      -2.9625      1.00000
      5       0.3115      1.00000
      6       3.8504     -0.00000
      7       4.8045     -0.00000
      8       5.8562     -0.00000
      9       6.4565     -0.00000
     10       7.6454     -0.00000
     11       8.3825      0.00000
     12       8.6477      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0790      1.00000
      2      -7.7754      1.00000
      3      -5.7296      1.00000
      4      -2.9625      1.00000
      5       0.3115      1.00000
      6       3.8504     -0.00000
      7       4.8045     -0.00000
      8       5.8562     -0.00000
      9       6.4565     -0.00000
     10       7.6454     -0.00000
     11       8.3825      0.00000
     12       8.6477      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0790      1.00000
      2      -7.7754      1.00000
      3      -5.7296      1.00000
      4      -2.9625      1.00000
      5       0.3115      1.00000
      6       3.8504     -0.00000
      7       4.8045     -0.00000
      8       5.8562     -0.00000
      9       6.4565     -0.00000
     10       7.6454     -0.00000
     11       8.3825      0.00000
     12       8.6477      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3337      1.00000
      2      -6.0281      1.00000
      3      -3.9744      1.00000
      4      -1.2515      1.00000
      5       0.8211      1.00000
      6       1.9933      1.00001
      7       2.5490      0.91697
      8       4.2818     -0.00000
      9       5.7524     -0.00000
     10       6.8213     -0.00000
     11       7.8872     -0.00000
     12       9.4631      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3337      1.00000
      2      -6.0281      1.00000
      3      -3.9744      1.00000
      4      -1.2515      1.00000
      5       0.8211      1.00000
      6       1.9933      1.00001
      7       2.5490      0.91697
      8       4.2818     -0.00000
      9       5.7524     -0.00000
     10       6.8213     -0.00000
     11       7.8872     -0.00000
     12       9.4644      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3337      1.00000
      2      -6.0281      1.00000
      3      -3.9744      1.00000
      4      -1.2515      1.00000
      5       0.8211      1.00000
      6       1.9933      1.00001
      7       2.5490      0.91697
      8       4.2818     -0.00000
      9       5.7524     -0.00000
     10       6.8213     -0.00000
     11       7.8872     -0.00000
     12       9.5664      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0797      1.00000
      2      -3.7827      1.00000
      3      -2.3346      1.00000
      4      -1.8262      1.00000
      5      -0.9823      1.00000
      6       0.9215      1.00000
      7       1.5107      1.00000
      8       3.8643     -0.00000
      9       4.2809     -0.00000
     10       6.7554     -0.00000
     11       7.6576     -0.00000
     12       9.8449      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0797      1.00000
      2      -3.7827      1.00000
      3      -2.3346      1.00000
      4      -1.8262      1.00000
      5      -0.9823      1.00000
      6       0.9215      1.00000
      7       1.5107      1.00000
      8       3.8643     -0.00000
      9       4.2809     -0.00000
     10       6.7554     -0.00000
     11       7.6576     -0.00000
     12       9.8449      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0797      1.00000
      2      -3.7827      1.00000
      3      -2.3346      1.00000
      4      -1.8262      1.00000
      5      -0.9823      1.00000
      6       0.9215      1.00000
      7       1.5107      1.00000
      8       3.8643     -0.00000
      9       4.2809     -0.00000
     10       6.7554     -0.00000
     11       7.6576     -0.00000
     12       9.8449      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5701      1.00000
      2      -9.2689      1.00000
      3      -7.2339      1.00000
      4      -4.4797      1.00000
      5      -1.1575      1.00000
      6       2.7440      0.19966
      7       5.1334     -0.00000
      8       7.1251     -0.00000
      9       7.2845     -0.00000
     10      10.4644      0.00000
     11      10.4880      0.00000
     12      11.1823      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5701      1.00000
      2      -9.2689      1.00000
      3      -7.2339      1.00000
      4      -4.4797      1.00000
      5      -1.1575      1.00000
      6       2.7440      0.19966
      7       5.1334     -0.00000
      8       7.1251     -0.00000
      9       7.2845     -0.00000
     10      10.4643      0.00000
     11      10.4881      0.00000
     12      11.2493      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5701      1.00000
      2      -9.2689      1.00000
      3      -7.2339      1.00000
      4      -4.4797      1.00000
      5      -1.1575      1.00000
      6       2.7440      0.19966
      7       5.1334     -0.00000
      8       7.1251     -0.00000
      9       7.2845     -0.00000
     10      10.4643      0.00000
     11      10.4880      0.00000
     12      11.1842      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5766      1.00000
      2      -8.2738      1.00000
      3      -6.2316      1.00000
      4      -3.4664      1.00000
      5      -0.1699      1.00000
      6       3.6248     -0.00000
      7       5.8475     -0.00000
      8       6.7211     -0.00000
      9       7.7325     -0.00000
     10       7.9476     -0.00000
     11       8.2539      0.00000
     12       9.1464      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5766      1.00000
      2      -8.2738      1.00000
      3      -6.2316      1.00000
      4      -3.4664      1.00000
      5      -0.1699      1.00000
      6       3.6248     -0.00000
      7       5.8475     -0.00000
      8       6.7211     -0.00000
      9       7.7325     -0.00000
     10       7.9476     -0.00000
     11       8.2539      0.00000
     12       9.1464      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5766      1.00000
      2      -8.2738      1.00000
      3      -6.2316      1.00000
      4      -3.4664      1.00000
      5      -0.1699      1.00000
      6       3.6248     -0.00000
      7       5.8475     -0.00000
      8       6.7211     -0.00000
      9       7.7325     -0.00000
     10       7.9476     -0.00000
     11       8.2539      0.00000
     12       9.1464      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5766      1.00000
      2      -8.2738      1.00000
      3      -6.2316      1.00000
      4      -3.4664      1.00000
      5      -0.1699      1.00000
      6       3.6248     -0.00000
      7       5.8475     -0.00000
      8       6.7211     -0.00000
      9       7.7325     -0.00000
     10       7.9476     -0.00000
     11       8.2539      0.00000
     12       9.1464      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5766      1.00000
      2      -8.2738      1.00000
      3      -6.2316      1.00000
      4      -3.4664      1.00000
      5      -0.1699      1.00000
      6       3.6248     -0.00000
      7       5.8475     -0.00000
      8       6.7211     -0.00000
      9       7.7325     -0.00000
     10       7.9476     -0.00000
     11       8.2539      0.00000
     12       9.1464      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5766      1.00000
      2      -8.2738      1.00000
      3      -6.2316      1.00000
      4      -3.4664      1.00000
      5      -0.1699      1.00000
      6       3.6248     -0.00000
      7       5.8475     -0.00000
      8       6.7211     -0.00000
      9       7.7325     -0.00000
     10       7.9476     -0.00000
     11       8.2539      0.00000
     12       9.1464      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0831      1.00000
      2      -6.7781      1.00000
      3      -4.7268      1.00000
      4      -1.9658      1.00000
      5       1.2182      1.00000
      6       2.9102     -0.03545
      7       4.1579     -0.00000
      8       5.1772     -0.00000
      9       6.0586     -0.00000
     10       7.2143     -0.00000
     11       7.8682     -0.00000
     12       8.4586      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0831      1.00000
      2      -6.7781      1.00000
      3      -4.7268      1.00000
      4      -1.9658      1.00000
      5       1.2182      1.00000
      6       2.9102     -0.03545
      7       4.1579     -0.00000
      8       5.1772     -0.00000
      9       6.0586     -0.00000
     10       7.2143     -0.00000
     11       7.8682     -0.00000
     12       8.4586      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0831      1.00000
      2      -6.7781      1.00000
      3      -4.7268      1.00000
      4      -1.9658      1.00000
      5       1.2182      1.00000
      6       2.9102     -0.03545
      7       4.1579     -0.00000
      8       5.1772     -0.00000
      9       6.0586     -0.00000
     10       7.2143     -0.00000
     11       7.8682     -0.00000
     12       8.4586      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0831      1.00000
      2      -6.7781      1.00000
      3      -4.7268      1.00000
      4      -1.9658      1.00000
      5       1.2182      1.00000
      6       2.9102     -0.03545
      7       4.1579     -0.00000
      8       5.1772     -0.00000
      9       6.0586     -0.00000
     10       7.2143     -0.00000
     11       7.8682     -0.00000
     12       8.4586      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0831      1.00000
      2      -6.7781      1.00000
      3      -4.7268      1.00000
      4      -1.9658      1.00000
      5       1.2182      1.00000
      6       2.9102     -0.03545
      7       4.1579     -0.00000
      8       5.1772     -0.00000
      9       6.0586     -0.00000
     10       7.2143     -0.00000
     11       7.8682     -0.00000
     12       8.4586      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0831      1.00000
      2      -6.7781      1.00000
      3      -4.7268      1.00000
      4      -1.9658      1.00000
      5       1.2182      1.00000
      6       2.9102     -0.03545
      7       4.1579     -0.00000
      8       5.1772     -0.00000
      9       6.0586     -0.00000
     10       7.2143     -0.00000
     11       7.8682     -0.00000
     12       8.4586      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0838      1.00000
      2      -4.7798      1.00000
      3      -2.7348      1.00000
      4      -0.7081      1.00000
      5      -0.0486      1.00000
      6       1.0182      1.00000
      7       2.8390     -0.00274
      8       3.3953     -0.00000
      9       5.3813     -0.00000
     10       6.6535     -0.00000
     11       7.3543     -0.00000
     12       8.2779      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0838      1.00000
      2      -4.7798      1.00000
      3      -2.7348      1.00000
      4      -0.7081      1.00000
      5      -0.0486      1.00000
      6       1.0182      1.00000
      7       2.8390     -0.00274
      8       3.3953     -0.00000
      9       5.3813     -0.00000
     10       6.6535     -0.00000
     11       7.3543     -0.00000
     12       8.2779      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0838      1.00000
      2      -4.7798      1.00000
      3      -2.7348      1.00000
      4      -0.7081      1.00000
      5      -0.0486      1.00000
      6       1.0182      1.00000
      7       2.8390     -0.00274
      8       3.3953     -0.00000
      9       5.3813     -0.00000
     10       6.6535     -0.00000
     11       7.3543     -0.00000
     12       8.2779      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0838      1.00000
      2      -4.7798      1.00000
      3      -2.7348      1.00000
      4      -0.7081      1.00000
      5      -0.0486      1.00000
      6       1.0182      1.00000
      7       2.8390     -0.00274
      8       3.3953     -0.00000
      9       5.3813     -0.00000
     10       6.6535     -0.00000
     11       7.3543     -0.00000
     12       8.2779      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0838      1.00000
      2      -4.7798      1.00000
      3      -2.7348      1.00000
      4      -0.7081      1.00000
      5      -0.0486      1.00000
      6       1.0182      1.00000
      7       2.8390     -0.00274
      8       3.3953     -0.00000
      9       5.3813     -0.00000
     10       6.6535     -0.00000
     11       7.3543     -0.00000
     12       8.2779      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0838      1.00000
      2      -4.7798      1.00000
      3      -2.7348      1.00000
      4      -0.7081      1.00000
      5      -0.0486      1.00000
      6       1.0182      1.00000
      7       2.8390     -0.00274
      8       3.3953     -0.00000
      9       5.3813     -0.00000
     10       6.6535     -0.00000
     11       7.3543     -0.00000
     12       8.2779      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6104      1.00000
      2      -3.5458      1.00000
      3      -2.3575      1.00000
      4      -2.2695      1.00000
      5      -0.5618      1.00000
      6       0.2750      1.00000
      7       2.4859      1.01322
      8       2.8686     -0.02597
      9       5.3700     -0.00000
     10       5.8543     -0.00000
     11       7.0055     -0.00000
     12       8.1178     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6104      1.00000
      2      -3.5458      1.00000
      3      -2.3575      1.00000
      4      -2.2695      1.00000
      5      -0.5618      1.00000
      6       0.2750      1.00000
      7       2.4859      1.01322
      8       2.8686     -0.02597
      9       5.3700     -0.00000
     10       5.8543     -0.00000
     11       7.0055     -0.00000
     12       8.1178     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6104      1.00000
      2      -3.5458      1.00000
      3      -2.3575      1.00000
      4      -2.2695      1.00000
      5      -0.5618      1.00000
      6       0.2750      1.00000
      7       2.4859      1.01322
      8       2.8686     -0.02597
      9       5.3700     -0.00000
     10       5.8543     -0.00000
     11       7.0055     -0.00000
     12       8.1178     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3328      1.00000
      2      -7.0283      1.00000
      3      -4.9785      1.00000
      4      -2.2120      1.00000
      5       1.0296      1.00000
      6       4.3899     -0.00000
      7       5.1279     -0.00000
      8       5.6536     -0.00000
      9       6.3990     -0.00000
     10       6.5676     -0.00000
     11       7.1196     -0.00000
     12       8.0137     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3328      1.00000
      2      -7.0283      1.00000
      3      -4.9785      1.00000
      4      -2.2120      1.00000
      5       1.0296      1.00000
      6       4.3899     -0.00000
      7       5.1279     -0.00000
      8       5.6536     -0.00000
      9       6.3990     -0.00000
     10       6.5676     -0.00000
     11       7.1196     -0.00000
     12       8.0137     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3328      1.00000
      2      -7.0283      1.00000
      3      -4.9785      1.00000
      4      -2.2120      1.00000
      5       1.0296      1.00000
      6       4.3899     -0.00000
      7       5.1279     -0.00000
      8       5.6536     -0.00000
      9       6.3990     -0.00000
     10       6.5676     -0.00000
     11       7.1196     -0.00000
     12       8.0137     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5863      1.00000
      2      -5.2813      1.00000
      3      -3.2294      1.00000
      4      -0.5271      1.00000
      5       1.5296      1.00000
      6       2.6454      0.59453
      7       3.2176     -0.00035
      8       4.2751     -0.00000
      9       4.8074     -0.00000
     10       5.5836     -0.00000
     11       6.6142     -0.00000
     12       7.3606     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5863      1.00000
      2      -5.2813      1.00000
      3      -3.2294      1.00000
      4      -0.5271      1.00000
      5       1.5297      1.00000
      6       2.6454      0.59452
      7       3.2176     -0.00035
      8       4.2751     -0.00000
      9       4.8074     -0.00000
     10       5.5836     -0.00000
     11       6.6142     -0.00000
     12       7.3606     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5863      1.00000
      2      -5.2813      1.00000
      3      -3.2294      1.00000
      4      -0.5271      1.00000
      5       1.5297      1.00000
      6       2.6454      0.59453
      7       3.2176     -0.00035
      8       4.2751     -0.00000
      9       4.8074     -0.00000
     10       5.5836     -0.00000
     11       6.6142     -0.00000
     12       7.3606     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5863      1.00000
      2      -5.2813      1.00000
      3      -3.2294      1.00000
      4      -0.5271      1.00000
      5       1.5296      1.00000
      6       2.6454      0.59453
      7       3.2176     -0.00035
      8       4.2751     -0.00000
      9       4.8074     -0.00000
     10       5.5836     -0.00000
     11       6.6142     -0.00000
     12       7.3606     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5863      1.00000
      2      -5.2813      1.00000
      3      -3.2294      1.00000
      4      -0.5271      1.00000
      5       1.5297      1.00000
      6       2.6454      0.59452
      7       3.2176     -0.00035
      8       4.2751     -0.00000
      9       4.8074     -0.00000
     10       5.5836     -0.00000
     11       6.6142     -0.00000
     12       7.3606     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5863      1.00000
      2      -5.2813      1.00000
      3      -3.2294      1.00000
      4      -0.5271      1.00000
      5       1.5297      1.00000
      6       2.6454      0.59453
      7       3.2176     -0.00035
      8       4.2751     -0.00000
      9       4.8074     -0.00000
     10       5.5836     -0.00000
     11       6.6142     -0.00000
     12       7.3606     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3330      1.00000
      2      -3.0412      1.00000
      3      -1.5974      1.00000
      4      -1.1054      1.00000
      5      -0.2553      1.00000
      6       1.6159      1.00000
      7       2.1330      1.00052
      8       3.5770     -0.00000
      9       4.4628     -0.00000
     10       5.0803     -0.00000
     11       5.4928     -0.00000
     12       7.0983     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3330      1.00000
      2      -3.0412      1.00000
      3      -1.5974      1.00000
      4      -1.1054      1.00000
      5      -0.2553      1.00000
      6       1.6159      1.00000
      7       2.1330      1.00052
      8       3.5770     -0.00000
      9       4.4628     -0.00000
     10       5.0803     -0.00000
     11       5.4928     -0.00000
     12       7.0983     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3330      1.00000
      2      -3.0412      1.00000
      3      -1.5974      1.00000
      4      -1.1054      1.00000
      5      -0.2553      1.00000
      6       1.6159      1.00000
      7       2.1330      1.00052
      8       3.5770     -0.00000
      9       4.4628     -0.00000
     10       5.0803     -0.00000
     11       5.4928     -0.00000
     12       7.0983     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3330      1.00000
      2      -3.0412      1.00000
      3      -1.5974      1.00000
      4      -1.1054      1.00000
      5      -0.2553      1.00000
      6       1.6159      1.00000
      7       2.1330      1.00052
      8       3.5770     -0.00000
      9       4.4628     -0.00000
     10       5.0803     -0.00000
     11       5.4928     -0.00000
     12       7.0983     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3330      1.00000
      2      -3.0412      1.00000
      3      -1.5974      1.00000
      4      -1.1054      1.00000
      5      -0.2553      1.00000
      6       1.6159      1.00000
      7       2.1330      1.00052
      8       3.5770     -0.00000
      9       4.4628     -0.00000
     10       5.0803     -0.00000
     11       5.4928     -0.00000
     12       7.0983     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3330      1.00000
      2      -3.0412      1.00000
      3      -1.5974      1.00000
      4      -1.1054      1.00000
      5      -0.2553      1.00000
      6       1.6159      1.00000
      7       2.1330      1.00052
      8       3.5770     -0.00000
      9       4.4628     -0.00000
     10       5.0803     -0.00000
     11       5.4928     -0.00000
     12       7.0983     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5852      1.00000
      2      -3.2893      1.00000
      3      -1.2729      1.00000
      4       0.6906      1.00000
      5       0.7847      1.00000
      6       1.3427      1.00000
      7       2.1643      1.00106
      8       2.5908      0.80028
      9       4.0084     -0.00000
     10       4.7284     -0.00000
     11       4.9217     -0.00000
     12       6.8381     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5852      1.00000
      2      -3.2893      1.00000
      3      -1.2729      1.00000
      4       0.6906      1.00000
      5       0.7847      1.00000
      6       1.3427      1.00000
      7       2.1643      1.00106
      8       2.5908      0.80028
      9       4.0084     -0.00000
     10       4.7284     -0.00000
     11       4.9217     -0.00000
     12       6.8383     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5852      1.00000
      2      -3.2893      1.00000
      3      -1.2729      1.00000
      4       0.6906      1.00000
      5       0.7847      1.00000
      6       1.3427      1.00000
      7       2.1643      1.00106
      8       2.5908      0.80028
      9       4.0084     -0.00000
     10       4.7284     -0.00000
     11       4.9217     -0.00000
     12       6.8387     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1283      1.00000
      2      -2.0508      1.00000
      3      -0.8762      1.00000
      4      -0.8336      1.00000
      5       0.5930      1.00000
      6       0.7624      1.00000
      7       1.6350      1.00000
      8       1.8636      1.00000
      9       3.9845     -0.00000
     10       4.2978     -0.00000
     11       4.6891     -0.00000
     12       6.7488     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1283      1.00000
      2      -2.0508      1.00000
      3      -0.8762      1.00000
      4      -0.8336      1.00000
      5       0.5930      1.00000
      6       0.7624      1.00000
      7       1.6350      1.00000
      8       1.8636      1.00000
      9       3.9845     -0.00000
     10       4.2978     -0.00000
     11       4.6891     -0.00000
     12       6.7488     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1283      1.00000
      2      -2.0508      1.00000
      3      -0.8762      1.00000
      4      -0.8336      1.00000
      5       0.5930      1.00000
      6       0.7624      1.00000
      7       1.6350      1.00000
      8       1.8636      1.00000
      9       3.9845     -0.00000
     10       4.2978     -0.00000
     11       4.6891     -0.00000
     12       6.7488     -0.00000
 Fermi energy:         2.6689142879

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3145      1.00000
      2     -10.0145      1.00000
      3      -7.9850      1.00000
      4      -5.2437      1.00000
      5      -1.9066      1.00000
      6       2.0209      1.00003
      7       4.5065     -0.00000
      8       6.5165     -0.00000
      9       6.6992     -0.00000
     10      10.8336      0.00000
     11      10.8484      0.00000
     12      15.5986      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0664      1.00000
      2      -9.7660      1.00000
      3      -7.7346      1.00000
      4      -4.9886      1.00000
      5      -1.6562      1.00000
      6       2.2675      1.00808
      7       4.7179     -0.00000
      8       6.7229     -0.00000
      9       6.9002     -0.00000
     10      10.9690      0.00000
     11      11.0282      0.00000
     12      12.3671      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0664      1.00000
      2      -9.7660      1.00000
      3      -7.7346      1.00000
      4      -4.9886      1.00000
      5      -1.6562      1.00000
      6       2.2675      1.00808
      7       4.7179     -0.00000
      8       6.7229     -0.00000
      9       6.9002     -0.00000
     10      10.9690      0.00000
     11      11.0282      0.00000
     12      12.3671      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0664      1.00000
      2      -9.7660      1.00000
      3      -7.7346      1.00000
      4      -4.9886      1.00000
      5      -1.6562      1.00000
      6       2.2675      1.00808
      7       4.7179     -0.00000
      8       6.7229     -0.00000
      9       6.9002     -0.00000
     10      10.9690      0.00000
     11      11.0282      0.00000
     12      12.3671      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3218      1.00000
      2      -9.0202      1.00000
      3      -6.9833      1.00000
      4      -4.2258      1.00000
      5      -0.9093      1.00000
      6       2.9730     -0.02632
      7       5.3332     -0.00000
      8       7.2771     -0.00000
      9       7.4452     -0.00000
     10       8.6252      0.00000
     11       9.4721      0.00000
     12      11.1680      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3218      1.00000
      2      -9.0202      1.00000
      3      -6.9833      1.00000
      4      -4.2258      1.00000
      5      -0.9093      1.00000
      6       2.9730     -0.02632
      7       5.3332     -0.00000
      8       7.2771     -0.00000
      9       7.4452     -0.00000
     10       8.6252      0.00000
     11       9.4721      0.00000
     12      11.1680      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3218      1.00000
      2      -9.0202      1.00000
      3      -6.9833      1.00000
      4      -4.2258      1.00000
      5      -0.9093      1.00000
      6       2.9730     -0.02632
      7       5.3332     -0.00000
      8       7.2771     -0.00000
      9       7.4452     -0.00000
     10       8.6252      0.00000
     11       9.4721      0.00000
     12      11.1680      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0790      1.00000
      2      -7.7754      1.00000
      3      -5.7296      1.00000
      4      -2.9625      1.00000
      5       0.3115      1.00000
      6       3.8504     -0.00000
      7       4.8045     -0.00000
      8       5.8562     -0.00000
      9       6.4565     -0.00000
     10       7.6454     -0.00000
     11       8.3825      0.00000
     12       8.6477      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0790      1.00000
      2      -7.7754      1.00000
      3      -5.7296      1.00000
      4      -2.9625      1.00000
      5       0.3115      1.00000
      6       3.8504     -0.00000
      7       4.8045     -0.00000
      8       5.8562     -0.00000
      9       6.4565     -0.00000
     10       7.6454     -0.00000
     11       8.3825      0.00000
     12       8.6477      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0790      1.00000
      2      -7.7754      1.00000
      3      -5.7296      1.00000
      4      -2.9625      1.00000
      5       0.3115      1.00000
      6       3.8504     -0.00000
      7       4.8045     -0.00000
      8       5.8562     -0.00000
      9       6.4565     -0.00000
     10       7.6454     -0.00000
     11       8.3825      0.00000
     12       8.6477      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3337      1.00000
      2      -6.0281      1.00000
      3      -3.9744      1.00000
      4      -1.2515      1.00000
      5       0.8211      1.00000
      6       1.9933      1.00001
      7       2.5490      0.91697
      8       4.2818     -0.00000
      9       5.7524     -0.00000
     10       6.8213     -0.00000
     11       7.8872     -0.00000
     12       9.4543      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3337      1.00000
      2      -6.0281      1.00000
      3      -3.9744      1.00000
      4      -1.2515      1.00000
      5       0.8211      1.00000
      6       1.9933      1.00001
      7       2.5490      0.91697
      8       4.2818     -0.00000
      9       5.7524     -0.00000
     10       6.8213     -0.00000
     11       7.8872     -0.00000
     12       9.4627      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3337      1.00000
      2      -6.0281      1.00000
      3      -3.9744      1.00000
      4      -1.2515      1.00000
      5       0.8211      1.00000
      6       1.9933      1.00001
      7       2.5490      0.91697
      8       4.2818     -0.00000
      9       5.7524     -0.00000
     10       6.8213     -0.00000
     11       7.8872     -0.00000
     12       9.4557      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0797      1.00000
      2      -3.7827      1.00000
      3      -2.3346      1.00000
      4      -1.8262      1.00000
      5      -0.9823      1.00000
      6       0.9215      1.00000
      7       1.5107      1.00000
      8       3.8643     -0.00000
      9       4.2809     -0.00000
     10       6.7554     -0.00000
     11       7.6576     -0.00000
     12       9.8449      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0797      1.00000
      2      -3.7827      1.00000
      3      -2.3346      1.00000
      4      -1.8262      1.00000
      5      -0.9823      1.00000
      6       0.9215      1.00000
      7       1.5107      1.00000
      8       3.8643     -0.00000
      9       4.2809     -0.00000
     10       6.7554     -0.00000
     11       7.6576     -0.00000
     12       9.8449      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0797      1.00000
      2      -3.7827      1.00000
      3      -2.3346      1.00000
      4      -1.8262      1.00000
      5      -0.9823      1.00000
      6       0.9215      1.00000
      7       1.5107      1.00000
      8       3.8643     -0.00000
      9       4.2809     -0.00000
     10       6.7554     -0.00000
     11       7.6576     -0.00000
     12       9.8449      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5701      1.00000
      2      -9.2689      1.00000
      3      -7.2339      1.00000
      4      -4.4797      1.00000
      5      -1.1575      1.00000
      6       2.7440      0.19967
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      8       7.1251     -0.00000
      9       7.2845     -0.00000
     10      10.4644      0.00000
     11      10.4880      0.00000
     12      11.1825      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5701      1.00000
      2      -9.2689      1.00000
      3      -7.2339      1.00000
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     10      10.4644      0.00000
     11      10.4880      0.00000
     12      11.1824      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5701      1.00000
      2      -9.2689      1.00000
      3      -7.2339      1.00000
      4      -4.4797      1.00000
      5      -1.1575      1.00000
      6       2.7440      0.19967
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      9       7.2845     -0.00000
     10      10.4643      0.00000
     11      10.4880      0.00000
     12      11.1840      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5766      1.00000
      2      -8.2738      1.00000
      3      -6.2316      1.00000
      4      -3.4664      1.00000
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      8       6.7211     -0.00000
      9       7.7325     -0.00000
     10       7.9476     -0.00000
     11       8.2539      0.00000
     12       9.1468      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5766      1.00000
      2      -8.2738      1.00000
      3      -6.2316      1.00000
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     10       7.9476     -0.00000
     11       8.2539      0.00000
     12       9.1471      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5766      1.00000
      2      -8.2738      1.00000
      3      -6.2316      1.00000
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      8       6.7211     -0.00000
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     10       7.9476     -0.00000
     11       8.2539      0.00000
     12       9.1472      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5766      1.00000
      2      -8.2738      1.00000
      3      -6.2316      1.00000
      4      -3.4664      1.00000
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      8       6.7211     -0.00000
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     10       7.9476     -0.00000
     11       8.2539      0.00000
     12       9.1467      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5766      1.00000
      2      -8.2738      1.00000
      3      -6.2316      1.00000
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      8       6.7211     -0.00000
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     10       7.9476     -0.00000
     11       8.2539      0.00000
     12       9.1468      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5766      1.00000
      2      -8.2738      1.00000
      3      -6.2316      1.00000
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      9       7.7325     -0.00000
     10       7.9476     -0.00000
     11       8.2539      0.00000
     12       9.1469      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0831      1.00000
      2      -6.7781      1.00000
      3      -4.7268      1.00000
      4      -1.9658      1.00000
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      8       5.1772     -0.00000
      9       6.0586     -0.00000
     10       7.2143     -0.00000
     11       7.8682     -0.00000
     12       8.4586      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0831      1.00000
      2      -6.7781      1.00000
      3      -4.7268      1.00000
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      9       6.0586     -0.00000
     10       7.2143     -0.00000
     11       7.8682     -0.00000
     12       8.4586      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0831      1.00000
      2      -6.7781      1.00000
      3      -4.7268      1.00000
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     10       7.2143     -0.00000
     11       7.8682     -0.00000
     12       8.4586      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0831      1.00000
      2      -6.7781      1.00000
      3      -4.7268      1.00000
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     10       7.2143     -0.00000
     11       7.8682     -0.00000
     12       8.4586      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0831      1.00000
      2      -6.7781      1.00000
      3      -4.7268      1.00000
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      9       6.0586     -0.00000
     10       7.2143     -0.00000
     11       7.8682     -0.00000
     12       8.4586      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0831      1.00000
      2      -6.7781      1.00000
      3      -4.7268      1.00000
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     10       7.2143     -0.00000
     11       7.8682     -0.00000
     12       8.4586      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0838      1.00000
      2      -4.7798      1.00000
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     10       6.6535     -0.00000
     11       7.3543     -0.00000
     12       8.2778      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0838      1.00000
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     10       6.6535     -0.00000
     11       7.3543     -0.00000
     12       8.2778      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0838      1.00000
      2      -4.7798      1.00000
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     10       6.6535     -0.00000
     11       7.3543     -0.00000
     12       8.2778      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0838      1.00000
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      3      -2.7348      1.00000
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     10       6.6535     -0.00000
     11       7.3543     -0.00000
     12       8.2778      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0838      1.00000
      2      -4.7798      1.00000
      3      -2.7348      1.00000
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     10       6.6535     -0.00000
     11       7.3543     -0.00000
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 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0838      1.00000
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     10       6.6535     -0.00000
     11       7.3543     -0.00000
     12       8.2778      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6104      1.00000
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     10       5.8543     -0.00000
     11       7.0055     -0.00000
     12       8.1178     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6104      1.00000
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     10       5.8543     -0.00000
     11       7.0055     -0.00000
     12       8.1178     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6104      1.00000
      2      -3.5458      1.00000
      3      -2.3575      1.00000
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     10       5.8543     -0.00000
     11       7.0055     -0.00000
     12       8.1178     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3328      1.00000
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     10       6.5676     -0.00000
     11       7.1196     -0.00000
     12       8.0137     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3328      1.00000
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     10       6.5676     -0.00000
     11       7.1196     -0.00000
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 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3328      1.00000
      2      -7.0283      1.00000
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      8       5.6536     -0.00000
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     10       6.5676     -0.00000
     11       7.1196     -0.00000
     12       8.0137     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5863      1.00000
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      3      -3.2294      1.00000
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      8       4.2751     -0.00000
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     10       5.5836     -0.00000
     11       6.6142     -0.00000
     12       7.3606     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5863      1.00000
      2      -5.2813      1.00000
      3      -3.2294      1.00000
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     10       5.5836     -0.00000
     11       6.6142     -0.00000
     12       7.3606     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5863      1.00000
      2      -5.2813      1.00000
      3      -3.2294      1.00000
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      5       1.5297      1.00000
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     10       5.5836     -0.00000
     11       6.6142     -0.00000
     12       7.3606     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5863      1.00000
      2      -5.2813      1.00000
      3      -3.2294      1.00000
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     10       5.5836     -0.00000
     11       6.6142     -0.00000
     12       7.3606     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5863      1.00000
      2      -5.2813      1.00000
      3      -3.2294      1.00000
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      5       1.5297      1.00000
      6       2.6454      0.59452
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     10       5.5836     -0.00000
     11       6.6142     -0.00000
     12       7.3606     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5863      1.00000
      2      -5.2813      1.00000
      3      -3.2294      1.00000
      4      -0.5271      1.00000
      5       1.5297      1.00000
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     10       5.5836     -0.00000
     11       6.6142     -0.00000
     12       7.3606     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3330      1.00000
      2      -3.0412      1.00000
      3      -1.5974      1.00000
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      8       3.5770     -0.00000
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     10       5.0803     -0.00000
     11       5.4928     -0.00000
     12       7.0983     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3330      1.00000
      2      -3.0412      1.00000
      3      -1.5974      1.00000
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      8       3.5770     -0.00000
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     10       5.0803     -0.00000
     11       5.4928     -0.00000
     12       7.0983     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3330      1.00000
      2      -3.0412      1.00000
      3      -1.5974      1.00000
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      5      -0.2553      1.00000
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      8       3.5770     -0.00000
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     10       5.0802     -0.00000
     11       5.4928     -0.00000
     12       7.0983     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3330      1.00000
      2      -3.0412      1.00000
      3      -1.5974      1.00000
      4      -1.1054      1.00000
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      8       3.5770     -0.00000
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     10       5.0803     -0.00000
     11       5.4928     -0.00000
     12       7.0983     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3330      1.00000
      2      -3.0412      1.00000
      3      -1.5974      1.00000
      4      -1.1054      1.00000
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      6       1.6159      1.00000
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      8       3.5770     -0.00000
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     10       5.0803     -0.00000
     11       5.4928     -0.00000
     12       7.0983     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3330      1.00000
      2      -3.0412      1.00000
      3      -1.5974      1.00000
      4      -1.1054      1.00000
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      8       3.5770     -0.00000
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     10       5.0803     -0.00000
     11       5.4928     -0.00000
     12       7.0983     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5852      1.00000
      2      -3.2893      1.00000
      3      -1.2729      1.00000
      4       0.6906      1.00000
      5       0.7847      1.00000
      6       1.3427      1.00000
      7       2.1643      1.00106
      8       2.5908      0.80028
      9       4.0084     -0.00000
     10       4.7284     -0.00000
     11       4.9217     -0.00000
     12       6.8384     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5852      1.00000
      2      -3.2893      1.00000
      3      -1.2729      1.00000
      4       0.6906      1.00000
      5       0.7847      1.00000
      6       1.3427      1.00000
      7       2.1643      1.00106
      8       2.5908      0.80028
      9       4.0084     -0.00000
     10       4.7284     -0.00000
     11       4.9217     -0.00000
     12       6.8381     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5852      1.00000
      2      -3.2893      1.00000
      3      -1.2729      1.00000
      4       0.6906      1.00000
      5       0.7847      1.00000
      6       1.3427      1.00000
      7       2.1643      1.00106
      8       2.5908      0.80028
      9       4.0084     -0.00000
     10       4.7284     -0.00000
     11       4.9217     -0.00000
     12       6.8382     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1283      1.00000
      2      -2.0508      1.00000
      3      -0.8762      1.00000
      4      -0.8336      1.00000
      5       0.5930      1.00000
      6       0.7624      1.00000
      7       1.6350      1.00000
      8       1.8636      1.00000
      9       3.9845     -0.00000
     10       4.2978     -0.00000
     11       4.6891     -0.00000
     12       6.7488     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1283      1.00000
      2      -2.0508      1.00000
      3      -0.8762      1.00000
      4      -0.8336      1.00000
      5       0.5930      1.00000
      6       0.7624      1.00000
      7       1.6350      1.00000
      8       1.8636      1.00000
      9       3.9845     -0.00000
     10       4.2978     -0.00000
     11       4.6891     -0.00000
     12       6.7488     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1283      1.00000
      2      -2.0508      1.00000
      3      -0.8762      1.00000
      4      -0.8336      1.00000
      5       0.5930      1.00000
      6       0.7624      1.00000
      7       1.6350      1.00000
      8       1.8636      1.00000
      9       3.9845     -0.00000
     10       4.2978     -0.00000
     11       4.6891     -0.00000
     12       6.7488     -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
  8.083  13.799   0.000  -0.002  -0.000   0.000  -0.006  -0.000
 13.799  23.551   0.000  -0.003  -0.000   0.000  -0.010  -0.000
  0.000   0.000   1.879   0.000   0.000   5.469   0.000   0.000
 -0.002  -0.003   0.000   1.880  -0.000   0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.469
  0.000   0.000   5.469   0.000   0.000  15.775   0.000   0.000
 -0.006  -0.010   0.000   5.472  -0.000   0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.083  13.799  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.799  23.551  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.879   0.000   0.000   5.469   0.000   0.000
 -0.002  -0.003   0.000   1.880  -0.000   0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.469
 -0.000  -0.000   5.469   0.000   0.000  15.775   0.000   0.000
 -0.006  -0.010   0.000   5.472  -0.000   0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
117.902 -62.958   0.000  -0.339   0.000  -0.000   0.017  -0.000
-62.958  33.619  -0.000   0.172  -0.000   0.000  -0.008   0.000
  0.000  -0.000   2.087   0.000  -0.000  -0.324  -0.000   0.000
 -0.339   0.172   0.000   1.625   0.000  -0.000  -0.250  -0.000
  0.000  -0.000  -0.000   0.000   2.087   0.000  -0.000  -0.324
 -0.000   0.000  -0.324  -0.000   0.000   0.050   0.000  -0.000
  0.017  -0.008  -0.000  -0.250  -0.000   0.000   0.038   0.000
 -0.000   0.000   0.000  -0.000  -0.324  -0.000   0.000   0.050
 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      0.0008: real time      0.0008
    FORHF :  cpu time    101.7182: real time    102.1011
    FORNL :  cpu time      0.0456: real time      0.0458
    FORCOR:  cpu time      1.1414: real time      1.1438
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.209E-05 0.891E-07 0.154E+03   0.504E-13 0.329E-13 -.154E+03   -.200E-05 -.896E-07 -.872E+00
   -.139E-05 -.149E-05 0.510E+02   -.140E-12 -.811E-13 -.515E+02   0.164E-05 0.147E-05 0.428E+00
   -.553E-07 0.296E-06 -.508E+02   0.139E-12 0.726E-13 0.513E+02   0.374E-06 -.201E-06 -.467E+00
   -.116E-05 0.590E-06 -.155E+03   -.451E-13 -.251E-13 0.154E+03   0.587E-06 -.548E-06 0.909E+00
 -----------------------------------------------------------------------------------------------
   -.453E-06 -.515E-06 -.897E-03   0.416E-14 -.674E-15 -.284E-13   0.597E-06 0.630E-06 -.138E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.008611
      1.42873      0.82488      2.35056        -0.000001     -0.000001     -0.008144
      2.85746      1.64976      4.70490         0.000001      0.000001     -0.013995
      0.00000      0.00000      7.04787        -0.000000      0.000000      0.013528
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.002801


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92965762 eV

  energy  without entropy=      -10.92739307  energy(sigma->0) =      -10.92890277
 
 d Force = 0.5304096E-04[ 0.470E-05, 0.101E-03]  d Energy = 0.6869749E-04-0.157E-04
 d Force = 0.1349327E+01[ 0.135E+01, 0.135E+01]  d Ewald  = 0.1349327E+01-0.559E-07


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


    POTLOK:  cpu time      1.1444: real time      1.1469


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000069  1 .order   -0.000053   -0.000101   -0.000005
  (g-gl).g = 0.669E-04      g.g   = 0.424E-04  gl.gl    = 0.589E-04
 g(Force)  = 0.424E-04   g(Stress)= 0.000E+00 ortho     =-0.745E-05
 gamma     =   1.13559
 trial     =   2.99126
 opt step  =   3.13659  (harmonic =   3.13659) maximal distance =0.00746199
 next E    =   -10.929642   (d E  =  -0.00005)


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


    WAVPRE:  cpu time      0.0031: real time      0.0868
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0308: real time      0.0310
    POTLOK:  cpu time      1.1465: real time      1.1490
    EDDIAG:  cpu time    138.7948: real time    139.3355
    CHARGE:  cpu time      0.0779: real time      0.0782
 writing wavefunctions
     LOOP+:  cpu time   1779.4432: real time   1786.6027


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


    POTLOK:  cpu time      0.3774: real time      0.3786
    SETDIJ:  cpu time      0.7676: real time      0.7689
    TRIAL :  cpu time    139.1688: real time    139.7039
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0778: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    140.3952: real time    141.0360

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7008195E-05  (-0.9341503E-05)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0026202 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.94982961
  -Hartree energ DENC   =      -500.54043601
  -exchange      EXHF   =        26.43693585
  -V(xc)+E(xc)   XCENC  =       -66.91080792
  PAW double counting   =     82783.04303296   -82702.28003345
  entropy T*S    EENTRO =        -0.00229188
  eigenvalues    EBANDS =       -34.53531908
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92965684 eV

  energy without entropy =      -10.92736496  energy(sigma->0) =      -10.92889288
  exchange ACFDT corr.  =        -0.00349014  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   2)  ---------------------------------------


    POTLOK:  cpu time      0.3776: real time      0.3787
    SETDIJ:  cpu time      0.7687: real time      0.7700
    TRIAL :  cpu time    138.3664: real time    138.8979
    CORREC:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time    138.3265: real time    138.8623
    CHARGE:  cpu time      0.0777: real time      0.0779
    --------------------------------------------
      LOOP:  cpu time    277.9191: real time    278.9892

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3974444E-05  (-0.2104702E-05)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0026188 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.94982961
  -Hartree energ DENC   =      -500.55881943
  -exchange      EXHF   =        26.43704133
  -V(xc)+E(xc)   XCENC  =       -66.91078178
  PAW double counting   =     82785.02159557   -82704.25858851
  entropy T*S    EENTRO =        -0.00229252
  eigenvalues    EBANDS =       -34.51704049
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92966082 eV

  energy without entropy =      -10.92736829  energy(sigma->0) =      -10.92889664
  exchange ACFDT corr.  =        -0.00349017  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9982


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3869       2 -70.4189       3 -70.4151       4 -70.3753
 
 
 
 E-fermi :   2.6683     XC(G=0):  -4.7855     alpha+bet : -8.1680

 Fermi energy:         2.6682986953

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3132      1.00000
      2     -10.0144      1.00000
      3      -7.9848      1.00000
      4      -5.2441      1.00000
      5      -1.9067      1.00000
      6       2.0198      1.00002
      7       4.5063     -0.00000
      8       6.5163     -0.00000
      9       6.6992     -0.00000
     10      10.8332      0.00000
     11      10.8487      0.00000
     12      15.5988      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0651      1.00000
      2      -9.7659      1.00000
      3      -7.7345      1.00000
      4      -4.9890      1.00000
      5      -1.6563      1.00000
      6       2.2665      1.00788
      7       4.7177     -0.00000
      8       6.7227     -0.00000
      9       6.9003     -0.00000
     10      10.9687      0.00000
     11      11.0284      0.00000
     12      12.3683      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0651      1.00000
      2      -9.7659      1.00000
      3      -7.7345      1.00000
      4      -4.9890      1.00000
      5      -1.6563      1.00000
      6       2.2665      1.00788
      7       4.7177     -0.00000
      8       6.7227     -0.00000
      9       6.9003     -0.00000
     10      10.9687      0.00000
     11      11.0284      0.00000
     12      12.3683      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0651      1.00000
      2      -9.7659      1.00000
      3      -7.7345      1.00000
      4      -4.9890      1.00000
      5      -1.6563      1.00000
      6       2.2665      1.00788
      7       4.7177     -0.00000
      8       6.7227     -0.00000
      9       6.9003     -0.00000
     10      10.9687      0.00000
     11      11.0284      0.00000
     12      12.3683      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3205      1.00000
      2      -9.0201      1.00000
      3      -6.9831      1.00000
      4      -4.2262      1.00000
      5      -0.9093      1.00000
      6       2.9721     -0.02661
      7       5.3330     -0.00000
      8       7.2770     -0.00000
      9       7.4453     -0.00000
     10       8.6264      0.00000
     11       9.4722      0.00000
     12      11.1682      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3205      1.00000
      2      -9.0201      1.00000
      3      -6.9831      1.00000
      4      -4.2262      1.00000
      5      -0.9093      1.00000
      6       2.9721     -0.02661
      7       5.3330     -0.00000
      8       7.2770     -0.00000
      9       7.4453     -0.00000
     10       8.6264      0.00000
     11       9.4722      0.00000
     12      11.1682      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3205      1.00000
      2      -9.0201      1.00000
      3      -6.9831      1.00000
      4      -4.2262      1.00000
      5      -0.9093      1.00000
      6       2.9721     -0.02661
      7       5.3330     -0.00000
      8       7.2770     -0.00000
      9       7.4453     -0.00000
     10       8.6264      0.00000
     11       9.4722      0.00000
     12      11.1682      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0777      1.00000
      2      -7.7753      1.00000
      3      -5.7294      1.00000
      4      -2.9628      1.00000
      5       0.3115      1.00000
      6       3.8503     -0.00000
      7       4.8051     -0.00000
      8       5.8563     -0.00000
      9       6.4565     -0.00000
     10       7.6457     -0.00000
     11       8.3824      0.00000
     12       8.6477      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0777      1.00000
      2      -7.7753      1.00000
      3      -5.7294      1.00000
      4      -2.9628      1.00000
      5       0.3115      1.00000
      6       3.8504     -0.00000
      7       4.8051     -0.00000
      8       5.8563     -0.00000
      9       6.4565     -0.00000
     10       7.6457     -0.00000
     11       8.3824      0.00000
     12       8.6477      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0777      1.00000
      2      -7.7753      1.00000
      3      -5.7294      1.00000
      4      -2.9628      1.00000
      5       0.3115      1.00000
      6       3.8503     -0.00000
      7       4.8051     -0.00000
      8       5.8563     -0.00000
      9       6.4565     -0.00000
     10       7.6457     -0.00000
     11       8.3824      0.00000
     12       8.6477      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3323      1.00000
      2      -6.0280      1.00000
      3      -3.9741      1.00000
      4      -1.2517      1.00000
      5       0.8224      1.00000
      6       1.9935      1.00001
      7       2.5490      0.91710
      8       4.2821     -0.00000
      9       5.7519     -0.00000
     10       6.8210     -0.00000
     11       7.8871     -0.00000
     12       9.4625      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3323      1.00000
      2      -6.0280      1.00000
      3      -3.9741      1.00000
      4      -1.2517      1.00000
      5       0.8224      1.00000
      6       1.9935      1.00001
      7       2.5490      0.91710
      8       4.2821     -0.00000
      9       5.7519     -0.00000
     10       6.8210     -0.00000
     11       7.8871     -0.00000
     12       9.4637      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3323      1.00000
      2      -6.0280      1.00000
      3      -3.9741      1.00000
      4      -1.2517      1.00000
      5       0.8224      1.00000
      6       1.9935      1.00001
      7       2.5490      0.91710
      8       4.2821     -0.00000
      9       5.7519     -0.00000
     10       6.8210     -0.00000
     11       7.8871     -0.00000
     12       9.5593      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0784      1.00000
      2      -3.7825      1.00000
      3      -2.3333      1.00000
      4      -1.8258      1.00000
      5      -0.9822      1.00000
      6       0.9215      1.00000
      7       1.5106      1.00000
      8       3.8640     -0.00000
      9       4.2810     -0.00000
     10       6.7554     -0.00000
     11       7.6571     -0.00000
     12       9.8463      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0784      1.00000
      2      -3.7825      1.00000
      3      -2.3333      1.00000
      4      -1.8258      1.00000
      5      -0.9822      1.00000
      6       0.9215      1.00000
      7       1.5106      1.00000
      8       3.8640     -0.00000
      9       4.2810     -0.00000
     10       6.7554     -0.00000
     11       7.6571     -0.00000
     12       9.8463      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0784      1.00000
      2      -3.7825      1.00000
      3      -2.3333      1.00000
      4      -1.8258      1.00000
      5      -0.9822      1.00000
      6       0.9215      1.00000
      7       1.5106      1.00000
      8       3.8640     -0.00000
      9       4.2810     -0.00000
     10       6.7554     -0.00000
     11       7.6571     -0.00000
     12       9.8463      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5688      1.00000
      2      -9.2688      1.00000
      3      -7.2337      1.00000
      4      -4.4801      1.00000
      5      -1.1575      1.00000
      6       2.7430      0.20417
      7       5.1332     -0.00000
      8       7.1249     -0.00000
      9       7.2845     -0.00000
     10      10.4655      0.00000
     11      10.4893      0.00000
     12      11.1821      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5688      1.00000
      2      -9.2688      1.00000
      3      -7.2337      1.00000
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     10      10.4655      0.00000
     11      10.4893      0.00000
     12      11.2490      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5688      1.00000
      2      -9.2688      1.00000
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     10      10.4655      0.00000
     11      10.4893      0.00000
     12      11.1842      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5752      1.00000
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     10       7.9476     -0.00000
     11       8.2541      0.00000
     12       9.1474      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5752      1.00000
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     10       7.9476     -0.00000
     11       8.2541      0.00000
     12       9.1474      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5752      1.00000
      2      -8.2737      1.00000
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     10       7.9476     -0.00000
     11       8.2541      0.00000
     12       9.1474      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5752      1.00000
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     10       7.9476     -0.00000
     11       8.2541      0.00000
     12       9.1474      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5752      1.00000
      2      -8.2737      1.00000
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     10       7.9476     -0.00000
     11       8.2541      0.00000
     12       9.1474      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5752      1.00000
      2      -8.2737      1.00000
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     10       7.9476     -0.00000
     11       8.2541      0.00000
     12       9.1474      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0817      1.00000
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      3      -4.7266      1.00000
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     10       7.2142     -0.00000
     11       7.8691     -0.00000
     12       8.4585      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0817      1.00000
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     10       7.2142     -0.00000
     11       7.8691     -0.00000
     12       8.4585      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0817      1.00000
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     10       7.2142     -0.00000
     11       7.8691     -0.00000
     12       8.4585      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0817      1.00000
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     10       7.2142     -0.00000
     11       7.8691     -0.00000
     12       8.4585      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0817      1.00000
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     10       7.2142     -0.00000
     11       7.8691     -0.00000
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 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0817      1.00000
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     11       7.8691     -0.00000
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 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
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     10       6.6534     -0.00000
     11       7.3549     -0.00000
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 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
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     10       6.6534     -0.00000
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 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
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     10       6.6534     -0.00000
     11       7.3549     -0.00000
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 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
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     10       6.6534     -0.00000
     11       7.3549     -0.00000
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 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0824      1.00000
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     10       6.6534     -0.00000
     11       7.3549     -0.00000
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 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0824      1.00000
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     10       6.6534     -0.00000
     11       7.3549     -0.00000
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 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
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     10       5.8544     -0.00000
     11       7.0066     -0.00000
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 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
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     10       5.8544     -0.00000
     11       7.0066     -0.00000
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 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
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     11       7.0066     -0.00000
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 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
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 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
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     11       7.1196     -0.00000
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 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
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     10       6.5676     -0.00000
     11       7.1196     -0.00000
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 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5849      1.00000
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     10       5.5836     -0.00000
     11       6.6137     -0.00000
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 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5849      1.00000
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      3      -3.2291      1.00000
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     10       5.5836     -0.00000
     11       6.6137     -0.00000
     12       7.3607     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5849      1.00000
      2      -5.2812      1.00000
      3      -3.2291      1.00000
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     10       5.5836     -0.00000
     11       6.6137     -0.00000
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 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5849      1.00000
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      3      -3.2291      1.00000
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     10       5.5836     -0.00000
     11       6.6137     -0.00000
     12       7.3607     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5849      1.00000
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      3      -3.2291      1.00000
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     10       5.5836     -0.00000
     11       6.6137     -0.00000
     12       7.3607     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5849      1.00000
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      3      -3.2291      1.00000
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     10       5.5836     -0.00000
     11       6.6137     -0.00000
     12       7.3607     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3316      1.00000
      2      -3.0411      1.00000
      3      -1.5960      1.00000
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     10       5.0802     -0.00000
     11       5.4927     -0.00000
     12       7.0985     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3316      1.00000
      2      -3.0411      1.00000
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     10       5.0802     -0.00000
     11       5.4927     -0.00000
     12       7.0985     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3316      1.00000
      2      -3.0411      1.00000
      3      -1.5960      1.00000
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     10       5.0802     -0.00000
     11       5.4927     -0.00000
     12       7.0985     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3316      1.00000
      2      -3.0411      1.00000
      3      -1.5960      1.00000
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      8       3.5781     -0.00000
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     10       5.0802     -0.00000
     11       5.4927     -0.00000
     12       7.0985     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3316      1.00000
      2      -3.0411      1.00000
      3      -1.5960      1.00000
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     10       5.0802     -0.00000
     11       5.4927     -0.00000
     12       7.0985     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3316      1.00000
      2      -3.0411      1.00000
      3      -1.5960      1.00000
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      8       3.5781     -0.00000
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     10       5.0802     -0.00000
     11       5.4927     -0.00000
     12       7.0985     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5838      1.00000
      2      -3.2892      1.00000
      3      -1.2725      1.00000
      4       0.6917      1.00000
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      8       2.5908      0.80021
      9       4.0087     -0.00000
     10       4.7283     -0.00000
     11       4.9220     -0.00000
     12       6.8378     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5838      1.00000
      2      -3.2892      1.00000
      3      -1.2725      1.00000
      4       0.6917      1.00000
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      6       1.3431      1.00000
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      9       4.0087     -0.00000
     10       4.7283     -0.00000
     11       4.9220     -0.00000
     12       6.8379     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5838      1.00000
      2      -3.2892      1.00000
      3      -1.2725      1.00000
      4       0.6917      1.00000
      5       0.7860      1.00000
      6       1.3431      1.00000
      7       2.1644      1.00107
      8       2.5908      0.80021
      9       4.0087     -0.00000
     10       4.7283     -0.00000
     11       4.9220     -0.00000
     12       6.8383     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1269      1.00000
      2      -2.0493      1.00000
      3      -0.8758      1.00000
      4      -0.8336      1.00000
      5       0.5944      1.00000
      6       0.7628      1.00000
      7       1.6352      1.00000
      8       1.8637      1.00000
      9       3.9845     -0.00000
     10       4.2974     -0.00000
     11       4.6891     -0.00000
     12       6.7485     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1269      1.00000
      2      -2.0493      1.00000
      3      -0.8758      1.00000
      4      -0.8336      1.00000
      5       0.5944      1.00000
      6       0.7628      1.00000
      7       1.6352      1.00000
      8       1.8637      1.00000
      9       3.9845     -0.00000
     10       4.2974     -0.00000
     11       4.6891     -0.00000
     12       6.7485     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1269      1.00000
      2      -2.0493      1.00000
      3      -0.8758      1.00000
      4      -0.8336      1.00000
      5       0.5944      1.00000
      6       0.7628      1.00000
      7       1.6352      1.00000
      8       1.8637      1.00000
      9       3.9845     -0.00000
     10       4.2974     -0.00000
     11       4.6891     -0.00000
     12       6.7485     -0.00000
 Fermi energy:         2.6682986953

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3132      1.00000
      2     -10.0144      1.00000
      3      -7.9848      1.00000
      4      -5.2441      1.00000
      5      -1.9067      1.00000
      6       2.0198      1.00002
      7       4.5063     -0.00000
      8       6.5163     -0.00000
      9       6.6992     -0.00000
     10      10.8332      0.00000
     11      10.8487      0.00000
     12      15.5997      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0651      1.00000
      2      -9.7659      1.00000
      3      -7.7345      1.00000
      4      -4.9890      1.00000
      5      -1.6563      1.00000
      6       2.2665      1.00788
      7       4.7177     -0.00000
      8       6.7227     -0.00000
      9       6.9003     -0.00000
     10      10.9687      0.00000
     11      11.0284      0.00000
     12      12.3683      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0651      1.00000
      2      -9.7659      1.00000
      3      -7.7345      1.00000
      4      -4.9890      1.00000
      5      -1.6563      1.00000
      6       2.2665      1.00788
      7       4.7177     -0.00000
      8       6.7227     -0.00000
      9       6.9003     -0.00000
     10      10.9687      0.00000
     11      11.0284      0.00000
     12      12.3683      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0651      1.00000
      2      -9.7659      1.00000
      3      -7.7345      1.00000
      4      -4.9890      1.00000
      5      -1.6563      1.00000
      6       2.2665      1.00788
      7       4.7177     -0.00000
      8       6.7227     -0.00000
      9       6.9003     -0.00000
     10      10.9687      0.00000
     11      11.0284      0.00000
     12      12.3683      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3205      1.00000
      2      -9.0201      1.00000
      3      -6.9831      1.00000
      4      -4.2262      1.00000
      5      -0.9093      1.00000
      6       2.9721     -0.02661
      7       5.3330     -0.00000
      8       7.2770     -0.00000
      9       7.4453     -0.00000
     10       8.6264      0.00000
     11       9.4722      0.00000
     12      11.1682      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3205      1.00000
      2      -9.0201      1.00000
      3      -6.9831      1.00000
      4      -4.2262      1.00000
      5      -0.9093      1.00000
      6       2.9721     -0.02661
      7       5.3330     -0.00000
      8       7.2770     -0.00000
      9       7.4453     -0.00000
     10       8.6264      0.00000
     11       9.4722      0.00000
     12      11.1682      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3205      1.00000
      2      -9.0201      1.00000
      3      -6.9831      1.00000
      4      -4.2262      1.00000
      5      -0.9093      1.00000
      6       2.9721     -0.02661
      7       5.3330     -0.00000
      8       7.2770     -0.00000
      9       7.4453     -0.00000
     10       8.6264      0.00000
     11       9.4722      0.00000
     12      11.1682      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0777      1.00000
      2      -7.7753      1.00000
      3      -5.7294      1.00000
      4      -2.9628      1.00000
      5       0.3115      1.00000
      6       3.8503     -0.00000
      7       4.8051     -0.00000
      8       5.8563     -0.00000
      9       6.4565     -0.00000
     10       7.6457     -0.00000
     11       8.3824      0.00000
     12       8.6477      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0777      1.00000
      2      -7.7753      1.00000
      3      -5.7294      1.00000
      4      -2.9628      1.00000
      5       0.3115      1.00000
      6       3.8504     -0.00000
      7       4.8051     -0.00000
      8       5.8563     -0.00000
      9       6.4565     -0.00000
     10       7.6457     -0.00000
     11       8.3824      0.00000
     12       8.6477      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0777      1.00000
      2      -7.7753      1.00000
      3      -5.7294      1.00000
      4      -2.9628      1.00000
      5       0.3115      1.00000
      6       3.8503     -0.00000
      7       4.8051     -0.00000
      8       5.8563     -0.00000
      9       6.4565     -0.00000
     10       7.6457     -0.00000
     11       8.3824      0.00000
     12       8.6477      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3323      1.00000
      2      -6.0280      1.00000
      3      -3.9741      1.00000
      4      -1.2517      1.00000
      5       0.8224      1.00000
      6       1.9935      1.00001
      7       2.5490      0.91710
      8       4.2821     -0.00000
      9       5.7519     -0.00000
     10       6.8210     -0.00000
     11       7.8871     -0.00000
     12       9.4542      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3323      1.00000
      2      -6.0280      1.00000
      3      -3.9741      1.00000
      4      -1.2517      1.00000
      5       0.8224      1.00000
      6       1.9935      1.00001
      7       2.5490      0.91710
      8       4.2821     -0.00000
      9       5.7519     -0.00000
     10       6.8210     -0.00000
     11       7.8871     -0.00000
     12       9.4622      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3323      1.00000
      2      -6.0280      1.00000
      3      -3.9741      1.00000
      4      -1.2517      1.00000
      5       0.8224      1.00000
      6       1.9935      1.00001
      7       2.5490      0.91710
      8       4.2821     -0.00000
      9       5.7519     -0.00000
     10       6.8210     -0.00000
     11       7.8871     -0.00000
     12       9.4556      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0784      1.00000
      2      -3.7825      1.00000
      3      -2.3333      1.00000
      4      -1.8258      1.00000
      5      -0.9822      1.00000
      6       0.9215      1.00000
      7       1.5106      1.00000
      8       3.8640     -0.00000
      9       4.2810     -0.00000
     10       6.7554     -0.00000
     11       7.6571     -0.00000
     12       9.8463      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0784      1.00000
      2      -3.7825      1.00000
      3      -2.3333      1.00000
      4      -1.8258      1.00000
      5      -0.9822      1.00000
      6       0.9215      1.00000
      7       1.5106      1.00000
      8       3.8640     -0.00000
      9       4.2810     -0.00000
     10       6.7554     -0.00000
     11       7.6571     -0.00000
     12       9.8463      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0784      1.00000
      2      -3.7825      1.00000
      3      -2.3333      1.00000
      4      -1.8258      1.00000
      5      -0.9822      1.00000
      6       0.9215      1.00000
      7       1.5106      1.00000
      8       3.8640     -0.00000
      9       4.2810     -0.00000
     10       6.7554     -0.00000
     11       7.6571     -0.00000
     12       9.8463      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5688      1.00000
      2      -9.2688      1.00000
      3      -7.2337      1.00000
      4      -4.4801      1.00000
      5      -1.1575      1.00000
      6       2.7430      0.20417
      7       5.1332     -0.00000
      8       7.1249     -0.00000
      9       7.2845     -0.00000
     10      10.4655      0.00000
     11      10.4893      0.00000
     12      11.1824      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5688      1.00000
      2      -9.2688      1.00000
      3      -7.2337      1.00000
      4      -4.4801      1.00000
      5      -1.1575      1.00000
      6       2.7430      0.20417
      7       5.1332     -0.00000
      8       7.1249     -0.00000
      9       7.2845     -0.00000
     10      10.4655      0.00000
     11      10.4893      0.00000
     12      11.1822      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5688      1.00000
      2      -9.2688      1.00000
      3      -7.2337      1.00000
      4      -4.4801      1.00000
      5      -1.1575      1.00000
      6       2.7430      0.20417
      7       5.1332     -0.00000
      8       7.1249     -0.00000
      9       7.2845     -0.00000
     10      10.4655      0.00000
     11      10.4893      0.00000
     12      11.1840      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5752      1.00000
      2      -8.2737      1.00000
      3      -6.2314      1.00000
      4      -3.4668      1.00000
      5      -0.1698      1.00000
      6       3.6240     -0.00000
      7       5.8475     -0.00000
      8       6.7221     -0.00000
      9       7.7326     -0.00000
     10       7.9476     -0.00000
     11       8.2541      0.00000
     12       9.1477      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5752      1.00000
      2      -8.2737      1.00000
      3      -6.2314      1.00000
      4      -3.4668      1.00000
      5      -0.1698      1.00000
      6       3.6240     -0.00000
      7       5.8475     -0.00000
      8       6.7221     -0.00000
      9       7.7326     -0.00000
     10       7.9476     -0.00000
     11       8.2541      0.00000
     12       9.1481      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5752      1.00000
      2      -8.2737      1.00000
      3      -6.2314      1.00000
      4      -3.4668      1.00000
      5      -0.1698      1.00000
      6       3.6240     -0.00000
      7       5.8475     -0.00000
      8       6.7221     -0.00000
      9       7.7326     -0.00000
     10       7.9476     -0.00000
     11       8.2541      0.00000
     12       9.1481      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5752      1.00000
      2      -8.2737      1.00000
      3      -6.2314      1.00000
      4      -3.4668      1.00000
      5      -0.1698      1.00000
      6       3.6240     -0.00000
      7       5.8475     -0.00000
      8       6.7221     -0.00000
      9       7.7326     -0.00000
     10       7.9476     -0.00000
     11       8.2541      0.00000
     12       9.1477      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5752      1.00000
      2      -8.2737      1.00000
      3      -6.2314      1.00000
      4      -3.4668      1.00000
      5      -0.1698      1.00000
      6       3.6240     -0.00000
      7       5.8475     -0.00000
      8       6.7221     -0.00000
      9       7.7326     -0.00000
     10       7.9476     -0.00000
     11       8.2541      0.00000
     12       9.1477      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5752      1.00000
      2      -8.2737      1.00000
      3      -6.2314      1.00000
      4      -3.4668      1.00000
      5      -0.1698      1.00000
      6       3.6240     -0.00000
      7       5.8475     -0.00000
      8       6.7221     -0.00000
      9       7.7326     -0.00000
     10       7.9476     -0.00000
     11       8.2541      0.00000
     12       9.1478      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0817      1.00000
      2      -6.7780      1.00000
      3      -4.7266      1.00000
      4      -1.9661      1.00000
      5       1.2184      1.00000
      6       2.9114     -0.03546
      7       4.1580     -0.00000
      8       5.1767     -0.00000
      9       6.0589     -0.00000
     10       7.2142     -0.00000
     11       7.8691     -0.00000
     12       8.4585      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0817      1.00000
      2      -6.7780      1.00000
      3      -4.7266      1.00000
      4      -1.9661      1.00000
      5       1.2184      1.00000
      6       2.9114     -0.03546
      7       4.1580     -0.00000
      8       5.1767     -0.00000
      9       6.0589     -0.00000
     10       7.2142     -0.00000
     11       7.8691     -0.00000
     12       8.4585      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0817      1.00000
      2      -6.7780      1.00000
      3      -4.7266      1.00000
      4      -1.9661      1.00000
      5       1.2184      1.00000
      6       2.9114     -0.03546
      7       4.1580     -0.00000
      8       5.1767     -0.00000
      9       6.0589     -0.00000
     10       7.2142     -0.00000
     11       7.8691     -0.00000
     12       8.4585      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0817      1.00000
      2      -6.7780      1.00000
      3      -4.7266      1.00000
      4      -1.9661      1.00000
      5       1.2184      1.00000
      6       2.9114     -0.03546
      7       4.1580     -0.00000
      8       5.1767     -0.00000
      9       6.0589     -0.00000
     10       7.2142     -0.00000
     11       7.8691     -0.00000
     12       8.4585      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0817      1.00000
      2      -6.7780      1.00000
      3      -4.7266      1.00000
      4      -1.9661      1.00000
      5       1.2184      1.00000
      6       2.9114     -0.03546
      7       4.1580     -0.00000
      8       5.1767     -0.00000
      9       6.0589     -0.00000
     10       7.2142     -0.00000
     11       7.8691     -0.00000
     12       8.4585      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0817      1.00000
      2      -6.7780      1.00000
      3      -4.7266      1.00000
      4      -1.9661      1.00000
      5       1.2184      1.00000
      6       2.9114     -0.03546
      7       4.1580     -0.00000
      8       5.1767     -0.00000
      9       6.0589     -0.00000
     10       7.2142     -0.00000
     11       7.8691     -0.00000
     12       8.4585      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0824      1.00000
      2      -4.7797      1.00000
      3      -2.7345      1.00000
      4      -0.7069      1.00000
      5      -0.0485      1.00000
      6       1.0182      1.00000
      7       2.8392     -0.00320
      8       3.3955     -0.00000
      9       5.3812     -0.00000
     10       6.6534     -0.00000
     11       7.3549     -0.00000
     12       8.2778      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0824      1.00000
      2      -4.7797      1.00000
      3      -2.7345      1.00000
      4      -0.7069      1.00000
      5      -0.0485      1.00000
      6       1.0182      1.00000
      7       2.8392     -0.00320
      8       3.3955     -0.00000
      9       5.3812     -0.00000
     10       6.6534     -0.00000
     11       7.3549     -0.00000
     12       8.2778      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0824      1.00000
      2      -4.7797      1.00000
      3      -2.7345      1.00000
      4      -0.7069      1.00000
      5      -0.0485      1.00000
      6       1.0182      1.00000
      7       2.8392     -0.00321
      8       3.3955     -0.00000
      9       5.3812     -0.00000
     10       6.6534     -0.00000
     11       7.3549     -0.00000
     12       8.2778      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0824      1.00000
      2      -4.7797      1.00000
      3      -2.7345      1.00000
      4      -0.7069      1.00000
      5      -0.0485      1.00000
      6       1.0182      1.00000
      7       2.8392     -0.00321
      8       3.3955     -0.00000
      9       5.3812     -0.00000
     10       6.6534     -0.00000
     11       7.3549     -0.00000
     12       8.2777      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0824      1.00000
      2      -4.7797      1.00000
      3      -2.7345      1.00000
      4      -0.7069      1.00000
      5      -0.0485      1.00000
      6       1.0182      1.00000
      7       2.8392     -0.00321
      8       3.3955     -0.00000
      9       5.3812     -0.00000
     10       6.6534     -0.00000
     11       7.3549     -0.00000
     12       8.2778      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0824      1.00000
      2      -4.7797      1.00000
      3      -2.7345      1.00000
      4      -0.7069      1.00000
      5      -0.0485      1.00000
      6       1.0182      1.00000
      7       2.8392     -0.00320
      8       3.3955     -0.00000
      9       5.3812     -0.00000
     10       6.6534     -0.00000
     11       7.3549     -0.00000
     12       8.2778      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6091      1.00000
      2      -3.5444      1.00000
      3      -2.3572      1.00000
      4      -2.2695      1.00000
      5      -0.5615      1.00000
      6       0.2753      1.00000
      7       2.4856      1.01334
      8       2.8685     -0.02566
      9       5.3702     -0.00000
     10       5.8544     -0.00000
     11       7.0066     -0.00000
     12       8.1177     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6091      1.00000
      2      -3.5444      1.00000
      3      -2.3572      1.00000
      4      -2.2695      1.00000
      5      -0.5615      1.00000
      6       0.2753      1.00000
      7       2.4856      1.01334
      8       2.8685     -0.02566
      9       5.3702     -0.00000
     10       5.8544     -0.00000
     11       7.0066     -0.00000
     12       8.1177     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6091      1.00000
      2      -3.5444      1.00000
      3      -2.3572      1.00000
      4      -2.2695      1.00000
      5      -0.5615      1.00000
      6       0.2753      1.00000
      7       2.4856      1.01334
      8       2.8685     -0.02566
      9       5.3702     -0.00000
     10       5.8544     -0.00000
     11       7.0066     -0.00000
     12       8.1177     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3315      1.00000
      2      -7.0281      1.00000
      3      -4.9783      1.00000
      4      -2.2123      1.00000
      5       1.0297      1.00000
      6       4.3900     -0.00000
      7       5.1291     -0.00000
      8       5.6542     -0.00000
      9       6.3990     -0.00000
     10       6.5676     -0.00000
     11       7.1196     -0.00000
     12       8.0141     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3315      1.00000
      2      -7.0281      1.00000
      3      -4.9783      1.00000
      4      -2.2123      1.00000
      5       1.0297      1.00000
      6       4.3900     -0.00000
      7       5.1291     -0.00000
      8       5.6542     -0.00000
      9       6.3990     -0.00000
     10       6.5676     -0.00000
     11       7.1196     -0.00000
     12       8.0141     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3315      1.00000
      2      -7.0281      1.00000
      3      -4.9783      1.00000
      4      -2.2123      1.00000
      5       1.0297      1.00000
      6       4.3900     -0.00000
      7       5.1291     -0.00000
      8       5.6542     -0.00000
      9       6.3990     -0.00000
     10       6.5676     -0.00000
     11       7.1196     -0.00000
     12       8.0141     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5849      1.00000
      2      -5.2812      1.00000
      3      -3.2291      1.00000
      4      -0.5273      1.00000
      5       1.5309      1.00000
      6       2.6458      0.59274
      7       3.2176     -0.00035
      8       4.2762     -0.00000
      9       4.8077     -0.00000
     10       5.5836     -0.00000
     11       6.6137     -0.00000
     12       7.3607     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5849      1.00000
      2      -5.2812      1.00000
      3      -3.2291      1.00000
      4      -0.5273      1.00000
      5       1.5309      1.00000
      6       2.6458      0.59274
      7       3.2176     -0.00035
      8       4.2762     -0.00000
      9       4.8077     -0.00000
     10       5.5836     -0.00000
     11       6.6137     -0.00000
     12       7.3607     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5849      1.00000
      2      -5.2812      1.00000
      3      -3.2291      1.00000
      4      -0.5273      1.00000
      5       1.5309      1.00000
      6       2.6458      0.59274
      7       3.2176     -0.00035
      8       4.2762     -0.00000
      9       4.8077     -0.00000
     10       5.5836     -0.00000
     11       6.6137     -0.00000
     12       7.3607     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5849      1.00000
      2      -5.2812      1.00000
      3      -3.2291      1.00000
      4      -0.5273      1.00000
      5       1.5309      1.00000
      6       2.6458      0.59274
      7       3.2176     -0.00035
      8       4.2762     -0.00000
      9       4.8077     -0.00000
     10       5.5836     -0.00000
     11       6.6137     -0.00000
     12       7.3607     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5849      1.00000
      2      -5.2812      1.00000
      3      -3.2291      1.00000
      4      -0.5273      1.00000
      5       1.5309      1.00000
      6       2.6458      0.59274
      7       3.2176     -0.00035
      8       4.2762     -0.00000
      9       4.8077     -0.00000
     10       5.5836     -0.00000
     11       6.6137     -0.00000
     12       7.3607     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5849      1.00000
      2      -5.2812      1.00000
      3      -3.2291      1.00000
      4      -0.5273      1.00000
      5       1.5309      1.00000
      6       2.6458      0.59274
      7       3.2176     -0.00035
      8       4.2762     -0.00000
      9       4.8077     -0.00000
     10       5.5836     -0.00000
     11       6.6137     -0.00000
     12       7.3607     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3316      1.00000
      2      -3.0411      1.00000
      3      -1.5960      1.00000
      4      -1.1051      1.00000
      5      -0.2552      1.00000
      6       1.6160      1.00000
      7       2.1330      1.00052
      8       3.5781     -0.00000
      9       4.4628     -0.00000
     10       5.0802     -0.00000
     11       5.4927     -0.00000
     12       7.0985     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3316      1.00000
      2      -3.0411      1.00000
      3      -1.5960      1.00000
      4      -1.1051      1.00000
      5      -0.2552      1.00000
      6       1.6160      1.00000
      7       2.1330      1.00052
      8       3.5781     -0.00000
      9       4.4628     -0.00000
     10       5.0802     -0.00000
     11       5.4927     -0.00000
     12       7.0985     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3316      1.00000
      2      -3.0411      1.00000
      3      -1.5960      1.00000
      4      -1.1051      1.00000
      5      -0.2552      1.00000
      6       1.6160      1.00000
      7       2.1330      1.00052
      8       3.5781     -0.00000
      9       4.4628     -0.00000
     10       5.0802     -0.00000
     11       5.4927     -0.00000
     12       7.0985     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3316      1.00000
      2      -3.0411      1.00000
      3      -1.5960      1.00000
      4      -1.1051      1.00000
      5      -0.2552      1.00000
      6       1.6160      1.00000
      7       2.1330      1.00052
      8       3.5781     -0.00000
      9       4.4628     -0.00000
     10       5.0802     -0.00000
     11       5.4927     -0.00000
     12       7.0985     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3316      1.00000
      2      -3.0411      1.00000
      3      -1.5960      1.00000
      4      -1.1051      1.00000
      5      -0.2552      1.00000
      6       1.6160      1.00000
      7       2.1330      1.00052
      8       3.5781     -0.00000
      9       4.4628     -0.00000
     10       5.0802     -0.00000
     11       5.4927     -0.00000
     12       7.0985     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3316      1.00000
      2      -3.0411      1.00000
      3      -1.5960      1.00000
      4      -1.1051      1.00000
      5      -0.2552      1.00000
      6       1.6160      1.00000
      7       2.1330      1.00052
      8       3.5781     -0.00000
      9       4.4628     -0.00000
     10       5.0802     -0.00000
     11       5.4927     -0.00000
     12       7.0985     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5838      1.00000
      2      -3.2892      1.00000
      3      -1.2725      1.00000
      4       0.6917      1.00000
      5       0.7860      1.00000
      6       1.3431      1.00000
      7       2.1644      1.00107
      8       2.5908      0.80021
      9       4.0087     -0.00000
     10       4.7283     -0.00000
     11       4.9220     -0.00000
     12       6.8380     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5838      1.00000
      2      -3.2892      1.00000
      3      -1.2725      1.00000
      4       0.6917      1.00000
      5       0.7860      1.00000
      6       1.3431      1.00000
      7       2.1644      1.00107
      8       2.5908      0.80021
      9       4.0087     -0.00000
     10       4.7283     -0.00000
     11       4.9220     -0.00000
     12       6.8377     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5838      1.00000
      2      -3.2892      1.00000
      3      -1.2725      1.00000
      4       0.6917      1.00000
      5       0.7860      1.00000
      6       1.3431      1.00000
      7       2.1644      1.00107
      8       2.5908      0.80021
      9       4.0087     -0.00000
     10       4.7283     -0.00000
     11       4.9220     -0.00000
     12       6.8378     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1269      1.00000
      2      -2.0493      1.00000
      3      -0.8758      1.00000
      4      -0.8336      1.00000
      5       0.5944      1.00000
      6       0.7628      1.00000
      7       1.6352      1.00000
      8       1.8637      1.00000
      9       3.9845     -0.00000
     10       4.2974     -0.00000
     11       4.6891     -0.00000
     12       6.7485     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1269      1.00000
      2      -2.0493      1.00000
      3      -0.8758      1.00000
      4      -0.8336      1.00000
      5       0.5944      1.00000
      6       0.7628      1.00000
      7       1.6352      1.00000
      8       1.8637      1.00000
      9       3.9845     -0.00000
     10       4.2974     -0.00000
     11       4.6891     -0.00000
     12       6.7485     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1269      1.00000
      2      -2.0493      1.00000
      3      -0.8758      1.00000
      4      -0.8336      1.00000
      5       0.5944      1.00000
      6       0.7628      1.00000
      7       1.6352      1.00000
      8       1.8637      1.00000
      9       3.9845     -0.00000
     10       4.2974     -0.00000
     11       4.6891     -0.00000
     12       6.7485     -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
  8.084  13.800  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.800  23.552  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.469
 -0.000  -0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.084  13.800  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.800  23.552  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.469
 -0.000  -0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
117.903 -62.958  -0.000  -0.338   0.000  -0.000   0.017  -0.000
-62.958  33.619   0.000   0.171  -0.000   0.000  -0.007   0.000
 -0.000   0.000   2.087   0.000  -0.000  -0.324  -0.000   0.000
 -0.338   0.171   0.000   1.624  -0.000  -0.000  -0.250  -0.000
  0.000  -0.000  -0.000  -0.000   2.087   0.000   0.000  -0.324
 -0.000   0.000  -0.324  -0.000   0.000   0.050   0.000  -0.000
  0.017  -0.007  -0.000  -0.250   0.000   0.000   0.038   0.000
 -0.000   0.000   0.000  -0.000  -0.324  -0.000   0.000   0.050
 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      0.0008: real time      0.0008
    FORHF :  cpu time    101.5881: real time    101.9674
    FORNL :  cpu time      0.0456: real time      0.0458
    FORCOR:  cpu time      1.1405: real time      1.1429
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.279E-05 -.263E-06 0.154E+03   0.487E-13 0.268E-13 -.154E+03   -.284E-05 0.499E-06 -.872E+00
   -.118E-05 -.102E-05 0.510E+02   -.133E-12 -.763E-13 -.515E+02   0.118E-05 0.106E-05 0.428E+00
   0.727E-06 -.375E-06 -.508E+02   0.129E-12 0.739E-13 0.513E+02   -.717E-06 0.325E-06 -.476E+00
   0.119E-05 -.811E-07 -.155E+03   -.407E-13 -.250E-13 0.154E+03   -.129E-05 0.589E-07 0.899E+00
 -----------------------------------------------------------------------------------------------
   0.321E-05 -.213E-05 0.193E-01   0.416E-14 -.674E-15 -.568E-13   -.368E-05 0.194E-05 -.206E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000      0.009273
      1.42873      0.82488      2.35061        -0.000001     -0.000001     -0.003332
      2.85746      1.64976      4.70519         0.000001      0.000001     -0.013549
      0.00000      0.00000      7.04822        -0.000000     -0.000000      0.007609
 -----------------------------------------------------------------------------------
    total drift:                               -0.000001     -0.000000     -0.002848


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92966082 eV

  energy  without entropy=      -10.92736829  energy(sigma->0) =      -10.92889664
 
 d Force =-0.6138130E-06[-0.146E-05, 0.228E-06]  d Energy = 0.3194339E-05-0.381E-05
 d Force = 0.6550963E-01[ 0.655E-01, 0.655E-01]  d Ewald  = 0.6550963E-01-0.779E-11


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


    POTLOK:  cpu time      1.1425: real time      1.1450


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




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


    WAVPRE:  cpu time      0.0031: real time      0.0991
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0308: real time      0.0309
    POTLOK:  cpu time      1.1466: real time      1.1491
    EDDIAG:  cpu time    138.5069: real time    139.0408
    CHARGE:  cpu time      0.0776: real time      0.0779
 writing wavefunctions
     LOOP+:  cpu time    662.4408: real time    665.3342


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


    POTLOK:  cpu time      0.3771: real time      0.3782
    SETDIJ:  cpu time      0.7682: real time      0.7695
    TRIAL :  cpu time    138.4273: real time    138.9573
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0776: real time      0.0779
    --------------------------------------------
      LOOP:  cpu time    139.6538: real time    140.2814

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1556588E-03  (-0.4685134E-03)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0026162 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.00646044
  -Hartree energ DENC   =      -500.56114418
  -exchange      EXHF   =        26.43692812
  -V(xc)+E(xc)   XCENC  =       -66.91080506
  PAW double counting   =     82789.68602281   -82708.92304043
  entropy T*S    EENTRO =        -0.00230199
  eigenvalues    EBANDS =       -34.57105157
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92950119 eV

  energy without entropy =      -10.92719920  energy(sigma->0) =      -10.92873386
  exchange ACFDT corr.  =        -0.00349807  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   2)  ---------------------------------------


    POTLOK:  cpu time      0.3775: real time      0.3786
    SETDIJ:  cpu time      0.7682: real time      0.7694
    TRIAL :  cpu time    138.4105: real time    138.9434
    CORREC:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      0.0780: real time      0.0783
    --------------------------------------------
      LOOP:  cpu time    139.6363: real time    140.1720

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1268226E-03  ( 0.9454898E-05)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0026152 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.00646044
  -Hartree energ DENC   =      -500.60435183
  -exchange      EXHF   =        26.43717433
  -V(xc)+E(xc)   XCENC  =       -66.91071771
  PAW double counting   =     82791.86137920   -82711.09843896
  entropy T*S    EENTRO =        -0.00229994
  eigenvalues    EBANDS =       -34.52826464
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92962801 eV

  energy without entropy =      -10.92732807  energy(sigma->0) =      -10.92886136
  exchange ACFDT corr.  =        -0.00349675  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    POTLOK:  cpu time      0.3779: real time      0.3792
    SETDIJ:  cpu time      0.7711: real time      0.7724
    TRIAL :  cpu time    139.0936: real time    139.6255
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0778: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    140.3227: real time    140.8575

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.1158562E-04  (-0.1317837E-03)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0026134 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.00646044
  -Hartree energ DENC   =      -500.63506987
  -exchange      EXHF   =        26.43737084
  -V(xc)+E(xc)   XCENC  =       -66.91064756
  PAW double counting   =     82794.83216239   -82714.06923395
  entropy T*S    EENTRO =        -0.00229937
  eigenvalues    EBANDS =       -34.49779191
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92961642 eV

  energy without entropy =      -10.92731705  energy(sigma->0) =      -10.92884997
  exchange ACFDT corr.  =        -0.00349528  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   4)  ---------------------------------------


    POTLOK:  cpu time      0.3772: real time      0.3784
    SETDIJ:  cpu time      0.7680: real time      0.7693
    TRIAL :  cpu time    138.6860: real time    139.2193
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0778: real time      0.0780
    --------------------------------------------
      LOOP:  cpu time    139.9112: real time    140.4472

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4084781E-04  ( 0.4487537E-05)
 number of electron      12.0000000 magnetization       0.0000002
 augmentation part       -0.0026112 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.00646044
  -Hartree energ DENC   =      -500.63550121
  -exchange      EXHF   =        26.43741013
  -V(xc)+E(xc)   XCENC  =       -66.91063291
  PAW double counting   =     82798.03745444   -82717.27453138
  entropy T*S    EENTRO =        -0.00230033
  eigenvalues    EBANDS =       -34.49745056
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92965727 eV

  energy without entropy =      -10.92735694  energy(sigma->0) =      -10.92889049
  exchange ACFDT corr.  =        -0.00349449  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    POTLOK:  cpu time      0.3776: real time      0.3789
    SETDIJ:  cpu time      0.7696: real time      0.7709
    TRIAL :  cpu time    139.0283: real time    139.5610
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0779: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    140.2555: real time    140.7911

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5993907E-05  (-0.3672605E-04)
 number of electron      12.0000000 magnetization       0.0000002
 augmentation part       -0.0026091 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.00646044
  -Hartree energ DENC   =      -500.62101030
  -exchange      EXHF   =        26.43735776
  -V(xc)+E(xc)   XCENC  =       -66.91064880
  PAW double counting   =     82801.02779463   -82720.26486723
  entropy T*S    EENTRO =        -0.00230141
  eigenvalues    EBANDS =       -34.51187060
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92965128 eV

  energy without entropy =      -10.92734986  energy(sigma->0) =      -10.92888414
  exchange ACFDT corr.  =        -0.00349499  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time      0.3779: real time      0.3790
    SETDIJ:  cpu time      0.7696: real time      0.7708
    TRIAL :  cpu time    139.1536: real time    139.6856
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0779: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    140.3811: real time    140.9158

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1252332E-04  ( 0.1657612E-05)
 number of electron      12.0000000 magnetization       0.0000002
 augmentation part       -0.0026072 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.00646044
  -Hartree energ DENC   =      -500.61174342
  -exchange      EXHF   =        26.43731569
  -V(xc)+E(xc)   XCENC  =       -66.91066125
  PAW double counting   =     82803.91860469   -82723.15568048
  entropy T*S    EENTRO =        -0.00230186
  eigenvalues    EBANDS =       -34.52109120
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92966380 eV

  energy without entropy =      -10.92736194  energy(sigma->0) =      -10.92889651
  exchange ACFDT corr.  =        -0.00349576  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time      0.3779: real time      0.3791
    SETDIJ:  cpu time      0.7684: real time      0.7697
    TRIAL :  cpu time    139.2384: real time    139.7728
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0777: real time      0.0779
    --------------------------------------------
      LOOP:  cpu time    140.4646: real time    141.0017

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.2343734E-05  (-0.1019565E-04)
 number of electron      12.0000000 magnetization       0.0000002
 augmentation part       -0.0026056 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.00646044
  -Hartree energ DENC   =      -500.61324955
  -exchange      EXHF   =        26.43731660
  -V(xc)+E(xc)   XCENC  =       -66.91065968
  PAW double counting   =     82806.74855463   -82725.98563228
  entropy T*S    EENTRO =        -0.00230189
  eigenvalues    EBANDS =       -34.51958292
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92966146 eV

  energy without entropy =      -10.92735957  energy(sigma->0) =      -10.92889416
  exchange ACFDT corr.  =        -0.00349604  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time      0.3781: real time      0.3792
    SETDIJ:  cpu time      0.7694: real time      0.7707
    TRIAL :  cpu time    138.2582: real time    138.7848
    CORREC:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time    138.2720: real time    138.8060
    CHARGE:  cpu time      0.0776: real time      0.0779
    --------------------------------------------
      LOOP:  cpu time    277.7575: real time    278.8209

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3881187E-05  ( 0.4569450E-06)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0026042 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       269.00646044
  -Hartree energ DENC   =      -500.61890173
  -exchange      EXHF   =        26.43734574
  -V(xc)+E(xc)   XCENC  =       -66.91065286
  PAW double counting   =     82809.44472062   -82728.68180183
  entropy T*S    EENTRO =        -0.00230204
  eigenvalues    EBANDS =       -34.51395659
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92966534 eV

  energy without entropy =      -10.92736330  energy(sigma->0) =      -10.92889799
  exchange ACFDT corr.  =        -0.00349597  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9675


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3792       2 -70.4135       3 -70.4179       4 -70.3838
 
 
 
 E-fermi :   2.6679     XC(G=0):  -4.7853     alpha+bet : -8.1680

 Fermi energy:         2.6679297263

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3129      1.00000
      2     -10.0142      1.00000
      3      -7.9848      1.00000
      4      -5.2436      1.00000
      5      -1.9064      1.00000
      6       2.0203      1.00002
      7       4.5063     -0.00000
      8       6.5161     -0.00000
      9       6.6995     -0.00000
     10      10.8334      0.00000
     11      10.8488      0.00000
     12      15.5990      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0648      1.00000
      2      -9.7657      1.00000
      3      -7.7344      1.00000
      4      -4.9885      1.00000
      5      -1.6560      1.00000
      6       2.2669      1.00786
      7       4.7176     -0.00000
      8       6.7225     -0.00000
      9       6.9006     -0.00000
     10      10.9688      0.00000
     11      11.0285      0.00000
     12      12.3687      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0648      1.00000
      2      -9.7657      1.00000
      3      -7.7344      1.00000
      4      -4.9885      1.00000
      5      -1.6560      1.00000
      6       2.2669      1.00786
      7       4.7176     -0.00000
      8       6.7225     -0.00000
      9       6.9006     -0.00000
     10      10.9688      0.00000
     11      11.0285      0.00000
     12      12.3687      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0648      1.00000
      2      -9.7657      1.00000
      3      -7.7344      1.00000
      4      -4.9885      1.00000
      5      -1.6560      1.00000
      6       2.2669      1.00786
      7       4.7176     -0.00000
      8       6.7225     -0.00000
      9       6.9006     -0.00000
     10      10.9688      0.00000
     11      11.0285      0.00000
     12      12.3687      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3202      1.00000
      2      -9.0199      1.00000
      3      -6.9831      1.00000
      4      -4.2256      1.00000
      5      -0.9090      1.00000
      6       2.9726     -0.02662
      7       5.3330     -0.00000
      8       7.2769     -0.00000
      9       7.4455     -0.00000
     10       8.6267      0.00000
     11       9.4724      0.00000
     12      11.1683      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3202      1.00000
      2      -9.0199      1.00000
      3      -6.9831      1.00000
      4      -4.2256      1.00000
      5      -0.9090      1.00000
      6       2.9726     -0.02662
      7       5.3330     -0.00000
      8       7.2769     -0.00000
      9       7.4455     -0.00000
     10       8.6267      0.00000
     11       9.4724      0.00000
     12      11.1683      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3202      1.00000
      2      -9.0199      1.00000
      3      -6.9831      1.00000
      4      -4.2256      1.00000
      5      -0.9090      1.00000
      6       2.9726     -0.02662
      7       5.3330     -0.00000
      8       7.2769     -0.00000
      9       7.4455     -0.00000
     10       8.6267      0.00000
     11       9.4724      0.00000
     12      11.1683      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0774      1.00000
      2      -7.7751      1.00000
      3      -5.7293      1.00000
      4      -2.9623      1.00000
      5       0.3118      1.00000
      6       3.8507     -0.00000
      7       4.8054     -0.00000
      8       5.8566     -0.00000
      9       6.4565     -0.00000
     10       7.6458     -0.00000
     11       8.3823      0.00000
     12       8.6479      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0774      1.00000
      2      -7.7751      1.00000
      3      -5.7293      1.00000
      4      -2.9623      1.00000
      5       0.3118      1.00000
      6       3.8507     -0.00000
      7       4.8054     -0.00000
      8       5.8566     -0.00000
      9       6.4565     -0.00000
     10       7.6458     -0.00000
     11       8.3823      0.00000
     12       8.6479      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0774      1.00000
      2      -7.7751      1.00000
      3      -5.7293      1.00000
      4      -2.9623      1.00000
      5       0.3118      1.00000
      6       3.8507     -0.00000
      7       4.8054     -0.00000
      8       5.8566     -0.00000
      9       6.4565     -0.00000
     10       7.6458     -0.00000
     11       8.3823      0.00000
     12       8.6479      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3320      1.00000
      2      -6.0277      1.00000
      3      -3.9741      1.00000
      4      -1.2512      1.00000
      5       0.8226      1.00000
      6       1.9938      1.00001
      7       2.5492      0.91730
      8       4.2822     -0.00000
      9       5.7524     -0.00000
     10       6.8216     -0.00000
     11       7.8871     -0.00000
     12       9.4598      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3320      1.00000
      2      -6.0277      1.00000
      3      -3.9741      1.00000
      4      -1.2512      1.00000
      5       0.8226      1.00000
      6       1.9938      1.00001
      7       2.5492      0.91730
      8       4.2822     -0.00000
      9       5.7524     -0.00000
     10       6.8216     -0.00000
     11       7.8871     -0.00000
     12       9.4606      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3320      1.00000
      2      -6.0277      1.00000
      3      -3.9741      1.00000
      4      -1.2512      1.00000
      5       0.8226      1.00000
      6       1.9938      1.00001
      7       2.5492      0.91730
      8       4.2822     -0.00000
      9       5.7524     -0.00000
     10       6.8216     -0.00000
     11       7.8871     -0.00000
     12       9.5157      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0781      1.00000
      2      -3.7823      1.00000
      3      -2.3330      1.00000
      4      -1.8257      1.00000
      5      -0.9820      1.00000
      6       0.9218      1.00000
      7       1.5110      1.00000
      8       3.8645     -0.00000
      9       4.2814     -0.00000
     10       6.7557     -0.00000
     11       7.6576     -0.00000
     12       9.8466      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0781      1.00000
      2      -3.7823      1.00000
      3      -2.3330      1.00000
      4      -1.8257      1.00000
      5      -0.9820      1.00000
      6       0.9218      1.00000
      7       1.5110      1.00000
      8       3.8645     -0.00000
      9       4.2814     -0.00000
     10       6.7557     -0.00000
     11       7.6576     -0.00000
     12       9.8466      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0781      1.00000
      2      -3.7823      1.00000
      3      -2.3330      1.00000
      4      -1.8257      1.00000
      5      -0.9820      1.00000
      6       0.9218      1.00000
      7       1.5110      1.00000
      8       3.8645     -0.00000
      9       4.2814     -0.00000
     10       6.7557     -0.00000
     11       7.6576     -0.00000
     12       9.8466      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5685      1.00000
      2      -9.2686      1.00000
      3      -7.2336      1.00000
      4      -4.4796      1.00000
      5      -1.1572      1.00000
      6       2.7435      0.20441
      7       5.1332     -0.00000
      8       7.1247     -0.00000
      9       7.2848     -0.00000
     10      10.4656      0.00000
     11      10.4897      0.00000
     12      11.1824      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5685      1.00000
      2      -9.2686      1.00000
      3      -7.2336      1.00000
      4      -4.4796      1.00000
      5      -1.1572      1.00000
      6       2.7435      0.20441
      7       5.1332     -0.00000
      8       7.1247     -0.00000
      9       7.2848     -0.00000
     10      10.4656      0.00000
     11      10.4897      0.00000
     12      11.2492      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5685      1.00000
      2      -9.2686      1.00000
      3      -7.2336      1.00000
      4      -4.4796      1.00000
      5      -1.1572      1.00000
      6       2.7435      0.20441
      7       5.1332     -0.00000
      8       7.1247     -0.00000
      9       7.2848     -0.00000
     10      10.4656      0.00000
     11      10.4897      0.00000
     12      11.1841      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5750      1.00000
      2      -8.2735      1.00000
      3      -6.2313      1.00000
      4      -3.4662      1.00000
      5      -0.1695      1.00000
      6       3.6245     -0.00000
      7       5.8475     -0.00000
      8       6.7223     -0.00000
      9       7.7329     -0.00000
     10       7.9477     -0.00000
     11       8.2542      0.00000
     12       9.1475      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5750      1.00000
      2      -8.2735      1.00000
      3      -6.2313      1.00000
      4      -3.4662      1.00000
      5      -0.1695      1.00000
      6       3.6245     -0.00000
      7       5.8475     -0.00000
      8       6.7223     -0.00000
      9       7.7329     -0.00000
     10       7.9477     -0.00000
     11       8.2542      0.00000
     12       9.1475      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5750      1.00000
      2      -8.2735      1.00000
      3      -6.2313      1.00000
      4      -3.4662      1.00000
      5      -0.1695      1.00000
      6       3.6245     -0.00000
      7       5.8475     -0.00000
      8       6.7223     -0.00000
      9       7.7329     -0.00000
     10       7.9477     -0.00000
     11       8.2542      0.00000
     12       9.1475      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5750      1.00000
      2      -8.2735      1.00000
      3      -6.2313      1.00000
      4      -3.4662      1.00000
      5      -0.1695      1.00000
      6       3.6245     -0.00000
      7       5.8475     -0.00000
      8       6.7223     -0.00000
      9       7.7329     -0.00000
     10       7.9477     -0.00000
     11       8.2542      0.00000
     12       9.1475      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5750      1.00000
      2      -8.2735      1.00000
      3      -6.2313      1.00000
      4      -3.4662      1.00000
      5      -0.1695      1.00000
      6       3.6245     -0.00000
      7       5.8475     -0.00000
      8       6.7223     -0.00000
      9       7.7329     -0.00000
     10       7.9477     -0.00000
     11       8.2542      0.00000
     12       9.1475      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5750      1.00000
      2      -8.2735      1.00000
      3      -6.2313      1.00000
      4      -3.4662      1.00000
      5      -0.1695      1.00000
      6       3.6245     -0.00000
      7       5.8475     -0.00000
      8       6.7223     -0.00000
      9       7.7329     -0.00000
     10       7.9477     -0.00000
     11       8.2542      0.00000
     12       9.1475      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0815      1.00000
      2      -6.7778      1.00000
      3      -4.7265      1.00000
      4      -1.9656      1.00000
      5       1.2187      1.00000
      6       2.9116     -0.03545
      7       4.1582     -0.00000
      8       5.1771     -0.00000
      9       6.0590     -0.00000
     10       7.2142     -0.00000
     11       7.8694     -0.00000
     12       8.4589      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0815      1.00000
      2      -6.7778      1.00000
      3      -4.7265      1.00000
      4      -1.9656      1.00000
      5       1.2187      1.00000
      6       2.9116     -0.03545
      7       4.1582     -0.00000
      8       5.1771     -0.00000
      9       6.0590     -0.00000
     10       7.2142     -0.00000
     11       7.8694     -0.00000
     12       8.4589      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0815      1.00000
      2      -6.7778      1.00000
      3      -4.7265      1.00000
      4      -1.9656      1.00000
      5       1.2187      1.00000
      6       2.9116     -0.03545
      7       4.1582     -0.00000
      8       5.1771     -0.00000
      9       6.0590     -0.00000
     10       7.2142     -0.00000
     11       7.8694     -0.00000
     12       8.4589      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0815      1.00000
      2      -6.7778      1.00000
      3      -4.7265      1.00000
      4      -1.9656      1.00000
      5       1.2187      1.00000
      6       2.9116     -0.03545
      7       4.1582     -0.00000
      8       5.1771     -0.00000
      9       6.0590     -0.00000
     10       7.2142     -0.00000
     11       7.8694     -0.00000
     12       8.4589      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0815      1.00000
      2      -6.7778      1.00000
      3      -4.7265      1.00000
      4      -1.9656      1.00000
      5       1.2187      1.00000
      6       2.9116     -0.03545
      7       4.1582     -0.00000
      8       5.1771     -0.00000
      9       6.0590     -0.00000
     10       7.2142     -0.00000
     11       7.8694     -0.00000
     12       8.4589      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0815      1.00000
      2      -6.7778      1.00000
      3      -4.7265      1.00000
      4      -1.9656      1.00000
      5       1.2187      1.00000
      6       2.9116     -0.03545
      7       4.1582     -0.00000
      8       5.1771     -0.00000
      9       6.0590     -0.00000
     10       7.2142     -0.00000
     11       7.8694     -0.00000
     12       8.4589      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0821      1.00000
      2      -4.7794      1.00000
      3      -2.7344      1.00000
      4      -0.7066      1.00000
      5      -0.0481      1.00000
      6       1.0185      1.00000
      7       2.8393     -0.00308
      8       3.3958     -0.00000
      9       5.3817     -0.00000
     10       6.6538     -0.00000
     11       7.3553     -0.00000
     12       8.2779      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0821      1.00000
      2      -4.7794      1.00000
      3      -2.7344      1.00000
      4      -0.7066      1.00000
      5      -0.0481      1.00000
      6       1.0185      1.00000
      7       2.8393     -0.00308
      8       3.3958     -0.00000
      9       5.3817     -0.00000
     10       6.6538     -0.00000
     11       7.3553     -0.00000
     12       8.2779      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0821      1.00000
      2      -4.7794      1.00000
      3      -2.7344      1.00000
      4      -0.7066      1.00000
      5      -0.0481      1.00000
      6       1.0185      1.00000
      7       2.8393     -0.00308
      8       3.3958     -0.00000
      9       5.3817     -0.00000
     10       6.6538     -0.00000
     11       7.3553     -0.00000
     12       8.2779      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0821      1.00000
      2      -4.7794      1.00000
      3      -2.7344      1.00000
      4      -0.7066      1.00000
      5      -0.0481      1.00000
      6       1.0185      1.00000
      7       2.8393     -0.00308
      8       3.3958     -0.00000
      9       5.3817     -0.00000
     10       6.6538     -0.00000
     11       7.3553     -0.00000
     12       8.2779      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0821      1.00000
      2      -4.7794      1.00000
      3      -2.7344      1.00000
      4      -0.7066      1.00000
      5      -0.0481      1.00000
      6       1.0185      1.00000
      7       2.8393     -0.00308
      8       3.3958     -0.00000
      9       5.3817     -0.00000
     10       6.6538     -0.00000
     11       7.3553     -0.00000
     12       8.2779      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0821      1.00000
      2      -4.7794      1.00000
      3      -2.7344      1.00000
      4      -0.7066      1.00000
      5      -0.0481      1.00000
      6       1.0185      1.00000
      7       2.8393     -0.00308
      8       3.3958     -0.00000
      9       5.3817     -0.00000
     10       6.6538     -0.00000
     11       7.3553     -0.00000
     12       8.2779      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6088      1.00000
      2      -3.5442      1.00000
      3      -2.3568      1.00000
      4      -2.2694      1.00000
      5      -0.5614      1.00000
      6       0.2753      1.00000
      7       2.4860      1.01313
      8       2.8691     -0.02567
      9       5.3704     -0.00000
     10       5.8547     -0.00000
     11       7.0068     -0.00000
     12       8.1178     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6088      1.00000
      2      -3.5442      1.00000
      3      -2.3568      1.00000
      4      -2.2694      1.00000
      5      -0.5614      1.00000
      6       0.2753      1.00000
      7       2.4860      1.01313
      8       2.8691     -0.02567
      9       5.3704     -0.00000
     10       5.8547     -0.00000
     11       7.0068     -0.00000
     12       8.1178     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6088      1.00000
      2      -3.5442      1.00000
      3      -2.3568      1.00000
      4      -2.2694      1.00000
      5      -0.5614      1.00000
      6       0.2753      1.00000
      7       2.4860      1.01313
      8       2.8691     -0.02567
      9       5.3704     -0.00000
     10       5.8547     -0.00000
     11       7.0068     -0.00000
     12       8.1178     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3312      1.00000
      2      -7.0279      1.00000
      3      -4.9782      1.00000
      4      -2.2118      1.00000
      5       1.0300      1.00000
      6       4.3903     -0.00000
      7       5.1294     -0.00000
      8       5.6545     -0.00000
      9       6.3991     -0.00000
     10       6.5681     -0.00000
     11       7.1196     -0.00000
     12       8.0142     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3312      1.00000
      2      -7.0279      1.00000
      3      -4.9782      1.00000
      4      -2.2118      1.00000
      5       1.0300      1.00000
      6       4.3903     -0.00000
      7       5.1294     -0.00000
      8       5.6545     -0.00000
      9       6.3991     -0.00000
     10       6.5681     -0.00000
     11       7.1196     -0.00000
     12       8.0142     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3312      1.00000
      2      -7.0279      1.00000
      3      -4.9782      1.00000
      4      -2.2118      1.00000
      5       1.0300      1.00000
      6       4.3903     -0.00000
      7       5.1294     -0.00000
      8       5.6545     -0.00000
      9       6.3991     -0.00000
     10       6.5681     -0.00000
     11       7.1196     -0.00000
     12       8.0142     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5846      1.00000
      2      -5.2810      1.00000
      3      -3.2290      1.00000
      4      -0.5268      1.00000
      5       1.5312      1.00000
      6       2.6460      0.59254
      7       3.2178     -0.00035
      8       4.2765     -0.00000
      9       4.8078     -0.00000
     10       5.5838     -0.00000
     11       6.6143     -0.00000
     12       7.3609     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5846      1.00000
      2      -5.2810      1.00000
      3      -3.2290      1.00000
      4      -0.5268      1.00000
      5       1.5312      1.00000
      6       2.6460      0.59254
      7       3.2178     -0.00035
      8       4.2765     -0.00000
      9       4.8078     -0.00000
     10       5.5838     -0.00000
     11       6.6143     -0.00000
     12       7.3609     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5846      1.00000
      2      -5.2810      1.00000
      3      -3.2290      1.00000
      4      -0.5268      1.00000
      5       1.5312      1.00000
      6       2.6460      0.59254
      7       3.2178     -0.00035
      8       4.2765     -0.00000
      9       4.8078     -0.00000
     10       5.5838     -0.00000
     11       6.6143     -0.00000
     12       7.3609     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5846      1.00000
      2      -5.2810      1.00000
      3      -3.2290      1.00000
      4      -0.5268      1.00000
      5       1.5312      1.00000
      6       2.6460      0.59254
      7       3.2178     -0.00035
      8       4.2765     -0.00000
      9       4.8078     -0.00000
     10       5.5838     -0.00000
     11       6.6143     -0.00000
     12       7.3609     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5846      1.00000
      2      -5.2810      1.00000
      3      -3.2290      1.00000
      4      -0.5268      1.00000
      5       1.5312      1.00000
      6       2.6460      0.59254
      7       3.2178     -0.00035
      8       4.2765     -0.00000
      9       4.8078     -0.00000
     10       5.5838     -0.00000
     11       6.6143     -0.00000
     12       7.3609     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5846      1.00000
      2      -5.2810      1.00000
      3      -3.2290      1.00000
      4      -0.5268      1.00000
      5       1.5312      1.00000
      6       2.6460      0.59254
      7       3.2178     -0.00035
      8       4.2765     -0.00000
      9       4.8078     -0.00000
     10       5.5838     -0.00000
     11       6.6143     -0.00000
     12       7.3609     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3314      1.00000
      2      -3.0408      1.00000
      3      -1.5957      1.00000
      4      -1.1050      1.00000
      5      -0.2550      1.00000
      6       1.6162      1.00000
      7       2.1333      1.00051
      8       3.5784     -0.00000
      9       4.4633     -0.00000
     10       5.0804     -0.00000
     11       5.4931     -0.00000
     12       7.0986     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3314      1.00000
      2      -3.0408      1.00000
      3      -1.5957      1.00000
      4      -1.1050      1.00000
      5      -0.2550      1.00000
      6       1.6162      1.00000
      7       2.1333      1.00051
      8       3.5784     -0.00000
      9       4.4633     -0.00000
     10       5.0804     -0.00000
     11       5.4931     -0.00000
     12       7.0986     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3314      1.00000
      2      -3.0408      1.00000
      3      -1.5957      1.00000
      4      -1.1050      1.00000
      5      -0.2550      1.00000
      6       1.6162      1.00000
      7       2.1333      1.00051
      8       3.5784     -0.00000
      9       4.4633     -0.00000
     10       5.0804     -0.00000
     11       5.4931     -0.00000
     12       7.0986     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3314      1.00000
      2      -3.0408      1.00000
      3      -1.5957      1.00000
      4      -1.1050      1.00000
      5      -0.2550      1.00000
      6       1.6162      1.00000
      7       2.1333      1.00051
      8       3.5784     -0.00000
      9       4.4633     -0.00000
     10       5.0804     -0.00000
     11       5.4931     -0.00000
     12       7.0986     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3314      1.00000
      2      -3.0408      1.00000
      3      -1.5957      1.00000
      4      -1.1050      1.00000
      5      -0.2550      1.00000
      6       1.6162      1.00000
      7       2.1333      1.00051
      8       3.5784     -0.00000
      9       4.4633     -0.00000
     10       5.0804     -0.00000
     11       5.4931     -0.00000
     12       7.0986     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3314      1.00000
      2      -3.0408      1.00000
      3      -1.5957      1.00000
      4      -1.1050      1.00000
      5      -0.2550      1.00000
      6       1.6162      1.00000
      7       2.1333      1.00051
      8       3.5784     -0.00000
      9       4.4633     -0.00000
     10       5.0804     -0.00000
     11       5.4931     -0.00000
     12       7.0986     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5835      1.00000
      2      -3.2889      1.00000
      3      -1.2725      1.00000
      4       0.6919      1.00000
      5       0.7864      1.00000
      6       1.3436      1.00000
      7       2.1644      1.00107
      8       2.5912      0.80015
      9       4.0088     -0.00000
     10       4.7284     -0.00000
     11       4.9224     -0.00000
     12       6.8381     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5835      1.00000
      2      -3.2889      1.00000
      3      -1.2725      1.00000
      4       0.6919      1.00000
      5       0.7864      1.00000
      6       1.3436      1.00000
      7       2.1644      1.00107
      8       2.5912      0.80015
      9       4.0088     -0.00000
     10       4.7284     -0.00000
     11       4.9224     -0.00000
     12       6.8383     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5835      1.00000
      2      -3.2889      1.00000
      3      -1.2725      1.00000
      4       0.6919      1.00000
      5       0.7864      1.00000
      6       1.3436      1.00000
      7       2.1645      1.00107
      8       2.5912      0.80014
      9       4.0088     -0.00000
     10       4.7284     -0.00000
     11       4.9224     -0.00000
     12       6.8385     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1266      1.00000
      2      -2.0491      1.00000
      3      -0.8756      1.00000
      4      -0.8333      1.00000
      5       0.5946      1.00000
      6       0.7630      1.00000
      7       1.6353      1.00000
      8       1.8639      1.00000
      9       3.9847     -0.00000
     10       4.2977     -0.00000
     11       4.6896     -0.00000
     12       6.7490     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1266      1.00000
      2      -2.0491      1.00000
      3      -0.8756      1.00000
      4      -0.8333      1.00000
      5       0.5946      1.00000
      6       0.7630      1.00000
      7       1.6353      1.00000
      8       1.8639      1.00000
      9       3.9847     -0.00000
     10       4.2977     -0.00000
     11       4.6896     -0.00000
     12       6.7490     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1266      1.00000
      2      -2.0491      1.00000
      3      -0.8756      1.00000
      4      -0.8333      1.00000
      5       0.5946      1.00000
      6       0.7630      1.00000
      7       1.6353      1.00000
      8       1.8639      1.00000
      9       3.9847     -0.00000
     10       4.2977     -0.00000
     11       4.6896     -0.00000
     12       6.7490     -0.00000
 Fermi energy:         2.6679297263

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3129      1.00000
      2     -10.0142      1.00000
      3      -7.9848      1.00000
      4      -5.2436      1.00000
      5      -1.9064      1.00000
      6       2.0203      1.00002
      7       4.5063     -0.00000
      8       6.5161     -0.00000
      9       6.6995     -0.00000
     10      10.8334      0.00000
     11      10.8488      0.00000
     12      15.6005      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0648      1.00000
      2      -9.7657      1.00000
      3      -7.7344      1.00000
      4      -4.9885      1.00000
      5      -1.6560      1.00000
      6       2.2669      1.00786
      7       4.7176     -0.00000
      8       6.7225     -0.00000
      9       6.9006     -0.00000
     10      10.9688      0.00000
     11      11.0285      0.00000
     12      12.3687      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0648      1.00000
      2      -9.7657      1.00000
      3      -7.7344      1.00000
      4      -4.9885      1.00000
      5      -1.6560      1.00000
      6       2.2669      1.00786
      7       4.7176     -0.00000
      8       6.7225     -0.00000
      9       6.9006     -0.00000
     10      10.9688      0.00000
     11      11.0285      0.00000
     12      12.3687      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0648      1.00000
      2      -9.7657      1.00000
      3      -7.7344      1.00000
      4      -4.9885      1.00000
      5      -1.6560      1.00000
      6       2.2669      1.00786
      7       4.7176     -0.00000
      8       6.7225     -0.00000
      9       6.9006     -0.00000
     10      10.9688      0.00000
     11      11.0285      0.00000
     12      12.3687      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3202      1.00000
      2      -9.0199      1.00000
      3      -6.9831      1.00000
      4      -4.2256      1.00000
      5      -0.9090      1.00000
      6       2.9726     -0.02662
      7       5.3330     -0.00000
      8       7.2769     -0.00000
      9       7.4455     -0.00000
     10       8.6267      0.00000
     11       9.4724      0.00000
     12      11.1683      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3202      1.00000
      2      -9.0199      1.00000
      3      -6.9831      1.00000
      4      -4.2256      1.00000
      5      -0.9090      1.00000
      6       2.9726     -0.02662
      7       5.3330     -0.00000
      8       7.2769     -0.00000
      9       7.4455     -0.00000
     10       8.6267      0.00000
     11       9.4724      0.00000
     12      11.1683      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3202      1.00000
      2      -9.0199      1.00000
      3      -6.9831      1.00000
      4      -4.2256      1.00000
      5      -0.9090      1.00000
      6       2.9726     -0.02662
      7       5.3330     -0.00000
      8       7.2769     -0.00000
      9       7.4455     -0.00000
     10       8.6267      0.00000
     11       9.4724      0.00000
     12      11.1683      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0774      1.00000
      2      -7.7751      1.00000
      3      -5.7293      1.00000
      4      -2.9623      1.00000
      5       0.3118      1.00000
      6       3.8507     -0.00000
      7       4.8054     -0.00000
      8       5.8566     -0.00000
      9       6.4565     -0.00000
     10       7.6458     -0.00000
     11       8.3823      0.00000
     12       8.6479      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0774      1.00000
      2      -7.7751      1.00000
      3      -5.7293      1.00000
      4      -2.9623      1.00000
      5       0.3118      1.00000
      6       3.8507     -0.00000
      7       4.8054     -0.00000
      8       5.8566     -0.00000
      9       6.4565     -0.00000
     10       7.6458     -0.00000
     11       8.3823      0.00000
     12       8.6479      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0774      1.00000
      2      -7.7751      1.00000
      3      -5.7293      1.00000
      4      -2.9623      1.00000
      5       0.3118      1.00000
      6       3.8507     -0.00000
      7       4.8054     -0.00000
      8       5.8566     -0.00000
      9       6.4565     -0.00000
     10       7.6458     -0.00000
     11       8.3823      0.00000
     12       8.6479      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3320      1.00000
      2      -6.0277      1.00000
      3      -3.9741      1.00000
      4      -1.2512      1.00000
      5       0.8226      1.00000
      6       1.9938      1.00001
      7       2.5492      0.91730
      8       4.2822     -0.00000
      9       5.7524     -0.00000
     10       6.8216     -0.00000
     11       7.8871     -0.00000
     12       9.4542      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3320      1.00000
      2      -6.0277      1.00000
      3      -3.9741      1.00000
      4      -1.2512      1.00000
      5       0.8226      1.00000
      6       1.9938      1.00001
      7       2.5492      0.91730
      8       4.2822     -0.00000
      9       5.7524     -0.00000
     10       6.8216     -0.00000
     11       7.8871     -0.00000
     12       9.4596      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3320      1.00000
      2      -6.0277      1.00000
      3      -3.9741      1.00000
      4      -1.2512      1.00000
      5       0.8226      1.00000
      6       1.9938      1.00001
      7       2.5492      0.91730
      8       4.2822     -0.00000
      9       5.7524     -0.00000
     10       6.8216     -0.00000
     11       7.8871     -0.00000
     12       9.4552      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0781      1.00000
      2      -3.7823      1.00000
      3      -2.3330      1.00000
      4      -1.8257      1.00000
      5      -0.9820      1.00000
      6       0.9218      1.00000
      7       1.5110      1.00000
      8       3.8645     -0.00000
      9       4.2814     -0.00000
     10       6.7557     -0.00000
     11       7.6576     -0.00000
     12       9.8466      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0781      1.00000
      2      -3.7823      1.00000
      3      -2.3330      1.00000
      4      -1.8257      1.00000
      5      -0.9820      1.00000
      6       0.9218      1.00000
      7       1.5110      1.00000
      8       3.8645     -0.00000
      9       4.2814     -0.00000
     10       6.7557     -0.00000
     11       7.6576     -0.00000
     12       9.8466      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0781      1.00000
      2      -3.7823      1.00000
      3      -2.3330      1.00000
      4      -1.8257      1.00000
      5      -0.9820      1.00000
      6       0.9218      1.00000
      7       1.5110      1.00000
      8       3.8645     -0.00000
      9       4.2814     -0.00000
     10       6.7557     -0.00000
     11       7.6576     -0.00000
     12       9.8466      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5685      1.00000
      2      -9.2686      1.00000
      3      -7.2336      1.00000
      4      -4.4796      1.00000
      5      -1.1572      1.00000
      6       2.7435      0.20441
      7       5.1332     -0.00000
      8       7.1247     -0.00000
      9       7.2848     -0.00000
     10      10.4656      0.00000
     11      10.4897      0.00000
     12      11.1827      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5685      1.00000
      2      -9.2686      1.00000
      3      -7.2336      1.00000
      4      -4.4796      1.00000
      5      -1.1572      1.00000
      6       2.7435      0.20441
      7       5.1332     -0.00000
      8       7.1247     -0.00000
      9       7.2848     -0.00000
     10      10.4656      0.00000
     11      10.4897      0.00000
     12      11.1825      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5685      1.00000
      2      -9.2686      1.00000
      3      -7.2336      1.00000
      4      -4.4796      1.00000
      5      -1.1572      1.00000
      6       2.7435      0.20441
      7       5.1332     -0.00000
      8       7.1247     -0.00000
      9       7.2848     -0.00000
     10      10.4656      0.00000
     11      10.4897      0.00000
     12      11.1839      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5750      1.00000
      2      -8.2735      1.00000
      3      -6.2313      1.00000
      4      -3.4662      1.00000
      5      -0.1695      1.00000
      6       3.6245     -0.00000
      7       5.8475     -0.00000
      8       6.7223     -0.00000
      9       7.7329     -0.00000
     10       7.9477     -0.00000
     11       8.2542      0.00000
     12       9.1479      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5750      1.00000
      2      -8.2735      1.00000
      3      -6.2313      1.00000
      4      -3.4662      1.00000
      5      -0.1695      1.00000
      6       3.6245     -0.00000
      7       5.8475     -0.00000
      8       6.7223     -0.00000
      9       7.7329     -0.00000
     10       7.9477     -0.00000
     11       8.2542      0.00000
     12       9.1482      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5750      1.00000
      2      -8.2735      1.00000
      3      -6.2313      1.00000
      4      -3.4662      1.00000
      5      -0.1695      1.00000
      6       3.6245     -0.00000
      7       5.8475     -0.00000
      8       6.7223     -0.00000
      9       7.7329     -0.00000
     10       7.9477     -0.00000
     11       8.2542      0.00000
     12       9.1483      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5750      1.00000
      2      -8.2735      1.00000
      3      -6.2313      1.00000
      4      -3.4662      1.00000
      5      -0.1695      1.00000
      6       3.6245     -0.00000
      7       5.8475     -0.00000
      8       6.7223     -0.00000
      9       7.7329     -0.00000
     10       7.9477     -0.00000
     11       8.2542      0.00000
     12       9.1479      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5750      1.00000
      2      -8.2735      1.00000
      3      -6.2313      1.00000
      4      -3.4662      1.00000
      5      -0.1695      1.00000
      6       3.6245     -0.00000
      7       5.8475     -0.00000
      8       6.7223     -0.00000
      9       7.7329     -0.00000
     10       7.9477     -0.00000
     11       8.2542      0.00000
     12       9.1480      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5750      1.00000
      2      -8.2735      1.00000
      3      -6.2313      1.00000
      4      -3.4662      1.00000
      5      -0.1695      1.00000
      6       3.6245     -0.00000
      7       5.8475     -0.00000
      8       6.7223     -0.00000
      9       7.7329     -0.00000
     10       7.9477     -0.00000
     11       8.2542      0.00000
     12       9.1480      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0815      1.00000
      2      -6.7778      1.00000
      3      -4.7265      1.00000
      4      -1.9656      1.00000
      5       1.2187      1.00000
      6       2.9116     -0.03545
      7       4.1582     -0.00000
      8       5.1771     -0.00000
      9       6.0590     -0.00000
     10       7.2142     -0.00000
     11       7.8694     -0.00000
     12       8.4589      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0815      1.00000
      2      -6.7778      1.00000
      3      -4.7265      1.00000
      4      -1.9656      1.00000
      5       1.2187      1.00000
      6       2.9116     -0.03545
      7       4.1582     -0.00000
      8       5.1771     -0.00000
      9       6.0590     -0.00000
     10       7.2142     -0.00000
     11       7.8694     -0.00000
     12       8.4589      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0815      1.00000
      2      -6.7778      1.00000
      3      -4.7265      1.00000
      4      -1.9656      1.00000
      5       1.2187      1.00000
      6       2.9116     -0.03545
      7       4.1582     -0.00000
      8       5.1771     -0.00000
      9       6.0590     -0.00000
     10       7.2142     -0.00000
     11       7.8694     -0.00000
     12       8.4589      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0815      1.00000
      2      -6.7778      1.00000
      3      -4.7265      1.00000
      4      -1.9656      1.00000
      5       1.2187      1.00000
      6       2.9116     -0.03545
      7       4.1582     -0.00000
      8       5.1771     -0.00000
      9       6.0590     -0.00000
     10       7.2142     -0.00000
     11       7.8694     -0.00000
     12       8.4589      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0815      1.00000
      2      -6.7778      1.00000
      3      -4.7265      1.00000
      4      -1.9656      1.00000
      5       1.2187      1.00000
      6       2.9116     -0.03545
      7       4.1582     -0.00000
      8       5.1771     -0.00000
      9       6.0590     -0.00000
     10       7.2142     -0.00000
     11       7.8694     -0.00000
     12       8.4589      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0815      1.00000
      2      -6.7778      1.00000
      3      -4.7265      1.00000
      4      -1.9656      1.00000
      5       1.2187      1.00000
      6       2.9116     -0.03545
      7       4.1582     -0.00000
      8       5.1771     -0.00000
      9       6.0590     -0.00000
     10       7.2142     -0.00000
     11       7.8694     -0.00000
     12       8.4589      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0821      1.00000
      2      -4.7794      1.00000
      3      -2.7344      1.00000
      4      -0.7066      1.00000
      5      -0.0481      1.00000
      6       1.0185      1.00000
      7       2.8393     -0.00308
      8       3.3958     -0.00000
      9       5.3817     -0.00000
     10       6.6538     -0.00000
     11       7.3553     -0.00000
     12       8.2779      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0821      1.00000
      2      -4.7794      1.00000
      3      -2.7344      1.00000
      4      -0.7066      1.00000
      5      -0.0481      1.00000
      6       1.0185      1.00000
      7       2.8393     -0.00308
      8       3.3958     -0.00000
      9       5.3817     -0.00000
     10       6.6538     -0.00000
     11       7.3553     -0.00000
     12       8.2779      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0821      1.00000
      2      -4.7794      1.00000
      3      -2.7344      1.00000
      4      -0.7066      1.00000
      5      -0.0481      1.00000
      6       1.0185      1.00000
      7       2.8393     -0.00308
      8       3.3958     -0.00000
      9       5.3817     -0.00000
     10       6.6538     -0.00000
     11       7.3553     -0.00000
     12       8.2779      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0821      1.00000
      2      -4.7794      1.00000
      3      -2.7344      1.00000
      4      -0.7066      1.00000
      5      -0.0481      1.00000
      6       1.0185      1.00000
      7       2.8393     -0.00308
      8       3.3958     -0.00000
      9       5.3817     -0.00000
     10       6.6538     -0.00000
     11       7.3553     -0.00000
     12       8.2779      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0821      1.00000
      2      -4.7794      1.00000
      3      -2.7344      1.00000
      4      -0.7066      1.00000
      5      -0.0481      1.00000
      6       1.0185      1.00000
      7       2.8393     -0.00308
      8       3.3958     -0.00000
      9       5.3817     -0.00000
     10       6.6538     -0.00000
     11       7.3553     -0.00000
     12       8.2779      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0821      1.00000
      2      -4.7794      1.00000
      3      -2.7344      1.00000
      4      -0.7066      1.00000
      5      -0.0481      1.00000
      6       1.0185      1.00000
      7       2.8393     -0.00308
      8       3.3958     -0.00000
      9       5.3817     -0.00000
     10       6.6538     -0.00000
     11       7.3553     -0.00000
     12       8.2779      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6088      1.00000
      2      -3.5442      1.00000
      3      -2.3568      1.00000
      4      -2.2694      1.00000
      5      -0.5614      1.00000
      6       0.2753      1.00000
      7       2.4860      1.01313
      8       2.8691     -0.02567
      9       5.3704     -0.00000
     10       5.8547     -0.00000
     11       7.0068     -0.00000
     12       8.1178     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6088      1.00000
      2      -3.5442      1.00000
      3      -2.3568      1.00000
      4      -2.2694      1.00000
      5      -0.5614      1.00000
      6       0.2753      1.00000
      7       2.4860      1.01313
      8       2.8691     -0.02567
      9       5.3704     -0.00000
     10       5.8547     -0.00000
     11       7.0068     -0.00000
     12       8.1178     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6088      1.00000
      2      -3.5442      1.00000
      3      -2.3568      1.00000
      4      -2.2694      1.00000
      5      -0.5614      1.00000
      6       0.2753      1.00000
      7       2.4860      1.01313
      8       2.8691     -0.02567
      9       5.3704     -0.00000
     10       5.8547     -0.00000
     11       7.0068     -0.00000
     12       8.1178     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3312      1.00000
      2      -7.0279      1.00000
      3      -4.9782      1.00000
      4      -2.2118      1.00000
      5       1.0300      1.00000
      6       4.3903     -0.00000
      7       5.1294     -0.00000
      8       5.6545     -0.00000
      9       6.3991     -0.00000
     10       6.5681     -0.00000
     11       7.1196     -0.00000
     12       8.0142     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3312      1.00000
      2      -7.0279      1.00000
      3      -4.9782      1.00000
      4      -2.2118      1.00000
      5       1.0300      1.00000
      6       4.3903     -0.00000
      7       5.1294     -0.00000
      8       5.6545     -0.00000
      9       6.3991     -0.00000
     10       6.5681     -0.00000
     11       7.1196     -0.00000
     12       8.0142     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3312      1.00000
      2      -7.0279      1.00000
      3      -4.9782      1.00000
      4      -2.2118      1.00000
      5       1.0300      1.00000
      6       4.3903     -0.00000
      7       5.1294     -0.00000
      8       5.6545     -0.00000
      9       6.3991     -0.00000
     10       6.5681     -0.00000
     11       7.1196     -0.00000
     12       8.0142     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5846      1.00000
      2      -5.2810      1.00000
      3      -3.2290      1.00000
      4      -0.5268      1.00000
      5       1.5312      1.00000
      6       2.6460      0.59254
      7       3.2178     -0.00035
      8       4.2765     -0.00000
      9       4.8078     -0.00000
     10       5.5838     -0.00000
     11       6.6143     -0.00000
     12       7.3609     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5846      1.00000
      2      -5.2810      1.00000
      3      -3.2290      1.00000
      4      -0.5268      1.00000
      5       1.5312      1.00000
      6       2.6460      0.59254
      7       3.2178     -0.00035
      8       4.2765     -0.00000
      9       4.8078     -0.00000
     10       5.5838     -0.00000
     11       6.6143     -0.00000
     12       7.3609     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5846      1.00000
      2      -5.2810      1.00000
      3      -3.2290      1.00000
      4      -0.5268      1.00000
      5       1.5312      1.00000
      6       2.6460      0.59254
      7       3.2178     -0.00035
      8       4.2765     -0.00000
      9       4.8078     -0.00000
     10       5.5838     -0.00000
     11       6.6143     -0.00000
     12       7.3609     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5846      1.00000
      2      -5.2810      1.00000
      3      -3.2290      1.00000
      4      -0.5268      1.00000
      5       1.5312      1.00000
      6       2.6460      0.59254
      7       3.2178     -0.00035
      8       4.2765     -0.00000
      9       4.8078     -0.00000
     10       5.5838     -0.00000
     11       6.6143     -0.00000
     12       7.3609     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5846      1.00000
      2      -5.2810      1.00000
      3      -3.2290      1.00000
      4      -0.5268      1.00000
      5       1.5312      1.00000
      6       2.6460      0.59254
      7       3.2178     -0.00035
      8       4.2765     -0.00000
      9       4.8078     -0.00000
     10       5.5838     -0.00000
     11       6.6143     -0.00000
     12       7.3609     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5846      1.00000
      2      -5.2810      1.00000
      3      -3.2290      1.00000
      4      -0.5268      1.00000
      5       1.5312      1.00000
      6       2.6460      0.59254
      7       3.2178     -0.00035
      8       4.2765     -0.00000
      9       4.8078     -0.00000
     10       5.5838     -0.00000
     11       6.6143     -0.00000
     12       7.3609     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3314      1.00000
      2      -3.0408      1.00000
      3      -1.5957      1.00000
      4      -1.1050      1.00000
      5      -0.2550      1.00000
      6       1.6162      1.00000
      7       2.1333      1.00051
      8       3.5784     -0.00000
      9       4.4633     -0.00000
     10       5.0804     -0.00000
     11       5.4931     -0.00000
     12       7.0986     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3314      1.00000
      2      -3.0408      1.00000
      3      -1.5957      1.00000
      4      -1.1050      1.00000
      5      -0.2550      1.00000
      6       1.6162      1.00000
      7       2.1333      1.00051
      8       3.5784     -0.00000
      9       4.4633     -0.00000
     10       5.0804     -0.00000
     11       5.4931     -0.00000
     12       7.0986     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3314      1.00000
      2      -3.0408      1.00000
      3      -1.5957      1.00000
      4      -1.1050      1.00000
      5      -0.2550      1.00000
      6       1.6162      1.00000
      7       2.1333      1.00051
      8       3.5784     -0.00000
      9       4.4633     -0.00000
     10       5.0804     -0.00000
     11       5.4931     -0.00000
     12       7.0986     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3314      1.00000
      2      -3.0408      1.00000
      3      -1.5957      1.00000
      4      -1.1050      1.00000
      5      -0.2550      1.00000
      6       1.6162      1.00000
      7       2.1333      1.00051
      8       3.5784     -0.00000
      9       4.4633     -0.00000
     10       5.0804     -0.00000
     11       5.4931     -0.00000
     12       7.0986     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3314      1.00000
      2      -3.0408      1.00000
      3      -1.5957      1.00000
      4      -1.1050      1.00000
      5      -0.2550      1.00000
      6       1.6162      1.00000
      7       2.1333      1.00051
      8       3.5784     -0.00000
      9       4.4633     -0.00000
     10       5.0804     -0.00000
     11       5.4931     -0.00000
     12       7.0986     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3314      1.00000
      2      -3.0408      1.00000
      3      -1.5957      1.00000
      4      -1.1050      1.00000
      5      -0.2550      1.00000
      6       1.6162      1.00000
      7       2.1333      1.00051
      8       3.5784     -0.00000
      9       4.4633     -0.00000
     10       5.0804     -0.00000
     11       5.4931     -0.00000
     12       7.0986     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5835      1.00000
      2      -3.2889      1.00000
      3      -1.2725      1.00000
      4       0.6919      1.00000
      5       0.7864      1.00000
      6       1.3436      1.00000
      7       2.1644      1.00107
      8       2.5912      0.80015
      9       4.0088     -0.00000
     10       4.7284     -0.00000
     11       4.9224     -0.00000
     12       6.8383     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5835      1.00000
      2      -3.2889      1.00000
      3      -1.2725      1.00000
      4       0.6919      1.00000
      5       0.7864      1.00000
      6       1.3436      1.00000
      7       2.1644      1.00107
      8       2.5912      0.80015
      9       4.0088     -0.00000
     10       4.7284     -0.00000
     11       4.9224     -0.00000
     12       6.8381     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5835      1.00000
      2      -3.2889      1.00000
      3      -1.2725      1.00000
      4       0.6919      1.00000
      5       0.7864      1.00000
      6       1.3436      1.00000
      7       2.1645      1.00107
      8       2.5912      0.80014
      9       4.0088     -0.00000
     10       4.7284     -0.00000
     11       4.9224     -0.00000
     12       6.8381     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1266      1.00000
      2      -2.0491      1.00000
      3      -0.8756      1.00000
      4      -0.8333      1.00000
      5       0.5946      1.00000
      6       0.7630      1.00000
      7       1.6353      1.00000
      8       1.8639      1.00000
      9       3.9847     -0.00000
     10       4.2977     -0.00000
     11       4.6896     -0.00000
     12       6.7490     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1266      1.00000
      2      -2.0491      1.00000
      3      -0.8756      1.00000
      4      -0.8333      1.00000
      5       0.5946      1.00000
      6       0.7630      1.00000
      7       1.6353      1.00000
      8       1.8639      1.00000
      9       3.9847     -0.00000
     10       4.2977     -0.00000
     11       4.6896     -0.00000
     12       6.7490     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1266      1.00000
      2      -2.0491      1.00000
      3      -0.8756      1.00000
      4      -0.8333      1.00000
      5       0.5946      1.00000
      6       0.7630      1.00000
      7       1.6353      1.00000
      8       1.8639      1.00000
      9       3.9847     -0.00000
     10       4.2977     -0.00000
     11       4.6896     -0.00000
     12       6.7490     -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
  8.083  13.799  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.799  23.551  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.469
 -0.000  -0.000   5.469  -0.000   0.000  15.774  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.774
 pseudopotential strength for first ion, spin component:           2
  8.083  13.799  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.799  23.551  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.469
 -0.000  -0.000   5.469  -0.000   0.000  15.774  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.774
 total augmentation occupancy for first ion, spin component:           1
117.912 -62.963   0.000  -0.338   0.000  -0.000   0.017  -0.000
-62.963  33.622  -0.000   0.171  -0.000   0.000  -0.007   0.000
  0.000  -0.000   2.087   0.000  -0.000  -0.324  -0.000   0.000
 -0.338   0.171   0.000   1.625  -0.000  -0.000  -0.250   0.000
  0.000  -0.000  -0.000  -0.000   2.087   0.000   0.000  -0.324
 -0.000   0.000  -0.324  -0.000   0.000   0.050   0.000  -0.000
  0.017  -0.007  -0.000  -0.250   0.000   0.000   0.038  -0.000
 -0.000   0.000   0.000   0.000  -0.324  -0.000  -0.000   0.050
 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      0.0008: real time      0.0008
    FORHF :  cpu time    101.5583: real time    101.9418
    FORNL :  cpu time      0.0457: real time      0.0459
    FORCOR:  cpu time      1.1420: real time      1.1448
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.675E-06 0.628E-06 0.154E+03   0.449E-13 0.244E-13 -.154E+03   -.497E-06 -.717E-06 -.872E+00
   -.621E-06 -.103E-06 0.510E+02   -.134E-12 -.775E-13 -.515E+02   0.601E-06 0.115E-06 0.428E+00
   -.375E-06 0.854E-07 -.508E+02   0.136E-12 0.820E-13 0.513E+02   0.227E-06 -.196E-06 -.466E+00
   -.124E-05 -.112E-06 -.155E+03   -.431E-13 -.296E-13 0.154E+03   0.142E-05 0.132E-08 0.910E+00
 -----------------------------------------------------------------------------------------------
   -.196E-05 0.356E-06 -.182E-01   0.416E-14 -.674E-15 0.000E+00   0.175E-05 -.797E-06 0.428E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.010958
      1.42873      0.82488      2.35057        -0.000001     -0.000000     -0.013379
      2.85746      1.64976      4.70494         0.000001      0.000001     -0.016234
      0.00000      0.00000      7.04792         0.000000     -0.000000      0.018654
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.017970


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92966534 eV

  energy  without entropy=      -10.92736330  energy(sigma->0) =      -10.92889799
 
 d Force = 0.1543151E-06[-0.950E-06, 0.126E-05]  d Energy = 0.4518416E-05-0.436E-05
 d Force =-0.5663083E-01[-0.566E-01,-0.566E-01]  d Ewald  =-0.5663083E-01 0.284E-11


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


    POTLOK:  cpu time      1.1435: real time      1.1462


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




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


    WAVPRE:  cpu time      0.0031: real time      0.0858
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0309: real time      0.0310
    POTLOK:  cpu time      1.1435: real time      1.1459
    EDDIAG:  cpu time    138.5498: real time    139.0859
    CHARGE:  cpu time      0.0778: real time      0.0781
 writing wavefunctions
     LOOP+:  cpu time   1502.5211: real time   1508.5951


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


    POTLOK:  cpu time      0.3770: real time      0.3782
    SETDIJ:  cpu time      0.7690: real time      0.7704
    TRIAL :  cpu time    138.0527: real time    138.5833
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0776: real time      0.0779
    --------------------------------------------
      LOOP:  cpu time    139.2800: real time    139.9053

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.6817146E-03  (-0.1124601E-02)
 number of electron      12.0000000 magnetization       0.0000000
 augmentation part       -0.0026322 magnetization       0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.35887444
  -Hartree energ DENC   =      -500.21526158
  -exchange      EXHF   =        26.43401043
  -V(xc)+E(xc)   XCENC  =       -66.91167545
  PAW double counting   =     82786.05445199   -82705.29117491
  entropy T*S    EENTRO =        -0.00252450
  eigenvalues    EBANDS =       -34.26513965
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92897974 eV

  energy without entropy =      -10.92645524  energy(sigma->0) =      -10.92813824
  exchange ACFDT corr.  =        -0.00362696  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   2)  ---------------------------------------


    POTLOK:  cpu time      0.3776: real time      0.3787
    SETDIJ:  cpu time      0.7680: real time      0.7693
    TRIAL :  cpu time    138.1382: real time    138.6624
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0779: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    139.3640: real time    139.8909

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4350933E-03  (-0.1726090E-03)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0026285 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.35887444
  -Hartree energ DENC   =      -500.03331329
  -exchange      EXHF   =        26.43259352
  -V(xc)+E(xc)   XCENC  =       -66.91215267
  PAW double counting   =     82785.32345480   -82704.56012775
  entropy T*S    EENTRO =        -0.00254887
  eigenvalues    EBANDS =       -34.44565253
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92941483 eV

  energy without entropy =      -10.92686596  energy(sigma->0) =      -10.92856521
  exchange ACFDT corr.  =        -0.00364530  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time      0.3773: real time      0.3784
    SETDIJ:  cpu time      0.7691: real time      0.7704
    TRIAL :  cpu time    138.2654: real time    138.7971
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0778: real time      0.0781
    --------------------------------------------
      LOOP:  cpu time    139.4919: real time    140.0264

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1078857E-03  (-0.3089012E-03)
 number of electron      12.0000000 magnetization      -0.0000000
 augmentation part       -0.0026298 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.35887444
  -Hartree energ DENC   =      -499.90176651
  -exchange      EXHF   =        26.43137190
  -V(xc)+E(xc)   XCENC  =       -66.91256484
  PAW double counting   =     82785.38511277   -82704.62174386
  entropy T*S    EENTRO =        -0.00255795
  eigenvalues    EBANDS =       -34.57569090
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92952272 eV

  energy without entropy =      -10.92696477  energy(sigma->0) =      -10.92867007
  exchange ACFDT corr.  =        -0.00366267  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   4)  ---------------------------------------


    POTLOK:  cpu time      0.3767: real time      0.3779
    SETDIJ:  cpu time      0.7683: real time      0.7695
    TRIAL :  cpu time    138.5380: real time    139.0696
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0779: real time      0.0782
    --------------------------------------------
      LOOP:  cpu time    139.7631: real time    140.2975

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1160558E-03  (-0.3919030E-04)
 number of electron      12.0000000 magnetization       0.0000000
 augmentation part       -0.0026335 magnetization      -0.0000001

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.35887444
  -Hartree energ DENC   =      -499.90007425
  -exchange      EXHF   =        26.43103944
  -V(xc)+E(xc)   XCENC  =       -66.91268269
  PAW double counting   =     82786.42540955   -82705.66203621
  entropy T*S    EENTRO =        -0.00255638
  eigenvalues    EBANDS =       -34.57704426
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92963878 eV

  energy without entropy =      -10.92708240  energy(sigma->0) =      -10.92878665
  exchange ACFDT corr.  =        -0.00366944  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   5)  ---------------------------------------


    POTLOK:  cpu time      0.3775: real time      0.3787
    SETDIJ:  cpu time      0.7676: real time      0.7689
    TRIAL :  cpu time    138.3636: real time    138.8903
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0779: real time      0.0782
    --------------------------------------------
      LOOP:  cpu time    139.5888: real time    140.1182

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2511755E-04  (-0.8676614E-04)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0026366 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.35887444
  -Hartree energ DENC   =      -499.95889593
  -exchange      EXHF   =        26.43129498
  -V(xc)+E(xc)   XCENC  =       -66.91260019
  PAW double counting   =     82788.75729653   -82707.99400272
  entropy T*S    EENTRO =        -0.00255238
  eigenvalues    EBANDS =       -34.51850777
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92966389 eV

  energy without entropy =      -10.92711151  energy(sigma->0) =      -10.92881310
  exchange ACFDT corr.  =        -0.00366868  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   6)  ---------------------------------------


    POTLOK:  cpu time      0.3771: real time      0.3783
    SETDIJ:  cpu time      0.7732: real time      0.7745
    TRIAL :  cpu time    138.4236: real time    138.9443
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0779: real time      0.0782
    --------------------------------------------
      LOOP:  cpu time    139.6541: real time    140.1776

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3483739E-04  (-0.9098980E-05)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0026376 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.35887444
  -Hartree energ DENC   =      -499.99924499
  -exchange      EXHF   =        26.43162004
  -V(xc)+E(xc)   XCENC  =       -66.91248965
  PAW double counting   =     82791.86424678   -82711.10100228
  entropy T*S    EENTRO =        -0.00255081
  eigenvalues    EBANDS =       -34.47858384
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92969873 eV

  energy without entropy =      -10.92714792  energy(sigma->0) =      -10.92884846
  exchange ACFDT corr.  =        -0.00366608  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   7)  ---------------------------------------


    POTLOK:  cpu time      0.3775: real time      0.3786
    SETDIJ:  cpu time      0.7680: real time      0.7693
    TRIAL :  cpu time    138.1437: real time    138.6632
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0777: real time      0.0780
    --------------------------------------------
      LOOP:  cpu time    139.3691: real time    139.8913

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.5331564E-05  (-0.2431614E-04)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0026370 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.35887444
  -Hartree energ DENC   =      -500.00074184
  -exchange      EXHF   =        26.43176584
  -V(xc)+E(xc)   XCENC  =       -66.91243731
  PAW double counting   =     82795.40070683   -82714.63748179
  entropy T*S    EENTRO =        -0.00255214
  eigenvalues    EBANDS =       -34.47727258
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92970406 eV

  energy without entropy =      -10.92715193  energy(sigma->0) =      -10.92885335
  exchange ACFDT corr.  =        -0.00366515  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   8)  ---------------------------------------


    POTLOK:  cpu time      0.3768: real time      0.3779
    SETDIJ:  cpu time      0.7697: real time      0.7710
    TRIAL :  cpu time    137.5603: real time    138.0770
    CORREC:  cpu time      0.0020: real time      0.0020
    CHARGE:  cpu time      0.0782: real time      0.0785
    --------------------------------------------
      LOOP:  cpu time    138.7872: real time    139.3066

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1054504E-04  (-0.2947627E-05)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0026353 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.35887444
  -Hartree energ DENC   =      -499.98510290
  -exchange      EXHF   =        26.43175589
  -V(xc)+E(xc)   XCENC  =       -66.91243715
  PAW double counting   =     82799.07141201   -82718.30819114
  entropy T*S    EENTRO =        -0.00255497
  eigenvalues    EBANDS =       -34.49290678
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92971461 eV

  energy without entropy =      -10.92715964  energy(sigma->0) =      -10.92886295
  exchange ACFDT corr.  =        -0.00366623  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   9)  ---------------------------------------


    POTLOK:  cpu time      0.3774: real time      0.3786
    SETDIJ:  cpu time      0.7675: real time      0.7688
    TRIAL :  cpu time    138.1261: real time    138.6443
    CORREC:  cpu time      0.0019: real time      0.0019
    EDDIAG:  cpu time    138.9341: real time    139.4556
    CHARGE:  cpu time      0.0777: real time      0.0780
    --------------------------------------------
      LOOP:  cpu time    278.2851: real time    279.3276

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1861320E-05  (-0.7525422E-05)
 number of electron      12.0000000 magnetization       0.0000001
 augmentation part       -0.0026332 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.35887444
  -Hartree energ DENC   =      -499.97646780
  -exchange      EXHF   =        26.43165387
  -V(xc)+E(xc)   XCENC  =       -66.91245234
  PAW double counting   =     82802.87231208   -82722.10907282
  entropy T*S    EENTRO =        -0.00255809
  eigenvalues    EBANDS =       -34.50148728
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92971647 eV

  energy without entropy =      -10.92715838  energy(sigma->0) =      -10.92886377
  exchange ACFDT corr.  =        -0.00366834  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   1.0680


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3905       2 -70.4228       3 -70.4128       4 -70.3728
 
 
 
 E-fermi :   2.6685     XC(G=0):  -4.7861     alpha+bet : -8.1680

 Fermi energy:         2.6684861946

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3102      1.00000
      2     -10.0105      1.00000
      3      -7.9856      1.00000
      4      -5.2476      1.00000
      5      -1.9084      1.00000
      6       2.0133      1.00002
      7       4.5040     -0.00000
      8       6.5154     -0.00000
      9       6.6970     -0.00000
     10      10.8302      0.00000
     11      10.8496      0.00000
     12      15.6013      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0621      1.00000
      2      -9.7620      1.00000
      3      -7.7352      1.00000
      4      -4.9925      1.00000
      5      -1.6579      1.00000
      6       2.2602      1.00711
      7       4.7155     -0.00000
      8       6.7219     -0.00000
      9       6.8982     -0.00000
     10      10.9665      0.00000
     11      11.0290      0.00000
     12      12.3707      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0621      1.00000
      2      -9.7620      1.00000
      3      -7.7352      1.00000
      4      -4.9925      1.00000
      5      -1.6579      1.00000
      6       2.2602      1.00711
      7       4.7155     -0.00000
      8       6.7219     -0.00000
      9       6.8982     -0.00000
     10      10.9665      0.00000
     11      11.0290      0.00000
     12      12.3707      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0621      1.00000
      2      -9.7620      1.00000
      3      -7.7352      1.00000
      4      -4.9925      1.00000
      5      -1.6579      1.00000
      6       2.2602      1.00711
      7       4.7155     -0.00000
      8       6.7219     -0.00000
      9       6.8982     -0.00000
     10      10.9665      0.00000
     11      11.0290      0.00000
     12      12.3707      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3174      1.00000
      2      -9.0161      1.00000
      3      -6.9838      1.00000
      4      -4.2295      1.00000
      5      -0.9107      1.00000
      6       2.9664     -0.02788
      7       5.3310     -0.00000
      8       7.2766     -0.00000
      9       7.4440     -0.00000
     10       8.6281      0.00000
     11       9.4761      0.00000
     12      11.1672      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3174      1.00000
      2      -9.0161      1.00000
      3      -6.9838      1.00000
      4      -4.2295      1.00000
      5      -0.9107      1.00000
      6       2.9664     -0.02788
      7       5.3310     -0.00000
      8       7.2766     -0.00000
      9       7.4440     -0.00000
     10       8.6281      0.00000
     11       9.4761      0.00000
     12      11.1672      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3174      1.00000
      2      -9.0161      1.00000
      3      -6.9838      1.00000
      4      -4.2295      1.00000
      5      -0.9107      1.00000
      6       2.9664     -0.02788
      7       5.3310     -0.00000
      8       7.2766     -0.00000
      9       7.4440     -0.00000
     10       8.6281      0.00000
     11       9.4761      0.00000
     12      11.1672      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0746      1.00000
      2      -7.7712      1.00000
      3      -5.7299      1.00000
      4      -2.9660      1.00000
      5       0.3105      1.00000
      6       3.8480     -0.00000
      7       4.8060     -0.00000
      8       5.8599     -0.00000
      9       6.4548     -0.00000
     10       7.6455     -0.00000
     11       8.3817      0.00000
     12       8.6455      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0746      1.00000
      2      -7.7712      1.00000
      3      -5.7299      1.00000
      4      -2.9660      1.00000
      5       0.3105      1.00000
      6       3.8480     -0.00000
      7       4.8060     -0.00000
      8       5.8599     -0.00000
      9       6.4548     -0.00000
     10       7.6455     -0.00000
     11       8.3817      0.00000
     12       8.6455      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0746      1.00000
      2      -7.7712      1.00000
      3      -5.7299      1.00000
      4      -2.9660      1.00000
      5       0.3105      1.00000
      6       3.8480     -0.00000
      7       4.8060     -0.00000
      8       5.8599     -0.00000
      9       6.4548     -0.00000
     10       7.6455     -0.00000
     11       8.3817      0.00000
     12       8.6455      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3292      1.00000
      2      -6.0237      1.00000
      3      -3.9745      1.00000
      4      -1.2545      1.00000
      5       0.8252      1.00000
      6       1.9950      1.00001
      7       2.5511      0.91279
      8       4.2817     -0.00000
      9       5.7477     -0.00000
     10       6.8180     -0.00000
     11       7.8855     -0.00000
     12       9.4562      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3292      1.00000
      2      -6.0237      1.00000
      3      -3.9745      1.00000
      4      -1.2545      1.00000
      5       0.8252      1.00000
      6       1.9950      1.00001
      7       2.5511      0.91279
      8       4.2817     -0.00000
      9       5.7477     -0.00000
     10       6.8180     -0.00000
     11       7.8855     -0.00000
     12       9.4567      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3292      1.00000
      2      -6.0237      1.00000
      3      -3.9745      1.00000
      4      -1.2545      1.00000
      5       0.8252      1.00000
      6       1.9950      1.00001
      7       2.5511      0.91279
      8       4.2817     -0.00000
      9       5.7477     -0.00000
     10       6.8180     -0.00000
     11       7.8855     -0.00000
     12       9.4837      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0751      1.00000
      2      -3.7781      1.00000
      3      -2.3300      1.00000
      4      -1.8254      1.00000
      5      -0.9786      1.00000
      6       0.9203      1.00000
      7       1.5087      1.00000
      8       3.8610     -0.00000
      9       4.2801     -0.00000
     10       6.7541     -0.00000
     11       7.6532     -0.00000
     12       9.8493      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0751      1.00000
      2      -3.7781      1.00000
      3      -2.3300      1.00000
      4      -1.8254      1.00000
      5      -0.9786      1.00000
      6       0.9203      1.00000
      7       1.5087      1.00000
      8       3.8610     -0.00000
      9       4.2801     -0.00000
     10       6.7541     -0.00000
     11       7.6532     -0.00000
     12       9.8493      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0751      1.00000
      2      -3.7781      1.00000
      3      -2.3300      1.00000
      4      -1.8254      1.00000
      5      -0.9786      1.00000
      6       0.9203      1.00000
      7       1.5087      1.00000
      8       3.8610     -0.00000
      9       4.2801     -0.00000
     10       6.7541     -0.00000
     11       7.6532     -0.00000
     12       9.8493      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5657      1.00000
      2      -9.2648      1.00000
      3      -7.2343      1.00000
      4      -4.4835      1.00000
      5      -1.1589      1.00000
      6       2.7371      0.22404
      7       5.1312     -0.00000
      8       7.1241     -0.00000
      9       7.2827     -0.00000
     10      10.4677      0.00000
     11      10.4922      0.00000
     12      11.1828      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5657      1.00000
      2      -9.2648      1.00000
      3      -7.2343      1.00000
      4      -4.4835      1.00000
      5      -1.1589      1.00000
      6       2.7371      0.22405
      7       5.1312     -0.00000
      8       7.1241     -0.00000
      9       7.2827     -0.00000
     10      10.4677      0.00000
     11      10.4922      0.00000
     12      11.2465      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5657      1.00000
      2      -9.2648      1.00000
      3      -7.2343      1.00000
      4      -4.4835      1.00000
      5      -1.1589      1.00000
      6       2.7371      0.22404
      7       5.1312     -0.00000
      8       7.1241     -0.00000
      9       7.2827     -0.00000
     10      10.4677      0.00000
     11      10.4922      0.00000
     12      11.1859      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5722      1.00000
      2      -8.2697      1.00000
      3      -6.2320      1.00000
      4      -3.4700      1.00000
      5      -0.1710      1.00000
      6       3.6191     -0.00000
      7       5.8463     -0.00000
      8       6.7243     -0.00000
      9       7.7353     -0.00000
     10       7.9481     -0.00000
     11       8.2531      0.00000
     12       9.1491      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5722      1.00000
      2      -8.2697      1.00000
      3      -6.2320      1.00000
      4      -3.4700      1.00000
      5      -0.1710      1.00000
      6       3.6191     -0.00000
      7       5.8463     -0.00000
      8       6.7243     -0.00000
      9       7.7353     -0.00000
     10       7.9481     -0.00000
     11       8.2531      0.00000
     12       9.1491      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5722      1.00000
      2      -8.2697      1.00000
      3      -6.2320      1.00000
      4      -3.4700      1.00000
      5      -0.1710      1.00000
      6       3.6191     -0.00000
      7       5.8463     -0.00000
      8       6.7243     -0.00000
      9       7.7353     -0.00000
     10       7.9481     -0.00000
     11       8.2531      0.00000
     12       9.1491      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5722      1.00000
      2      -8.2697      1.00000
      3      -6.2320      1.00000
      4      -3.4700      1.00000
      5      -0.1710      1.00000
      6       3.6191     -0.00000
      7       5.8463     -0.00000
      8       6.7243     -0.00000
      9       7.7353     -0.00000
     10       7.9481     -0.00000
     11       8.2531      0.00000
     12       9.1491      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5722      1.00000
      2      -8.2697      1.00000
      3      -6.2320      1.00000
      4      -3.4700      1.00000
      5      -0.1710      1.00000
      6       3.6191     -0.00000
      7       5.8463     -0.00000
      8       6.7243     -0.00000
      9       7.7353     -0.00000
     10       7.9481     -0.00000
     11       8.2531      0.00000
     12       9.1491      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5722      1.00000
      2      -8.2697      1.00000
      3      -6.2320      1.00000
      4      -3.4700      1.00000
      5      -0.1710      1.00000
      6       3.6191     -0.00000
      7       5.8463     -0.00000
      8       6.7243     -0.00000
      9       7.7353     -0.00000
     10       7.9481     -0.00000
     11       8.2531      0.00000
     12       9.1491      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0786      1.00000
      2      -6.7738      1.00000
      3      -4.7270      1.00000
      4      -1.9691      1.00000
      5       1.2178      1.00000
      6       2.9140     -0.03544
      7       4.1621     -0.00000
      8       5.1727     -0.00000
      9       6.0586     -0.00000
     10       7.2132     -0.00000
     11       7.8708     -0.00000
     12       8.4577      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0786      1.00000
      2      -6.7738      1.00000
      3      -4.7270      1.00000
      4      -1.9691      1.00000
      5       1.2178      1.00000
      6       2.9140     -0.03544
      7       4.1621     -0.00000
      8       5.1727     -0.00000
      9       6.0586     -0.00000
     10       7.2132     -0.00000
     11       7.8708     -0.00000
     12       8.4577      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0786      1.00000
      2      -6.7738      1.00000
      3      -4.7270      1.00000
      4      -1.9691      1.00000
      5       1.2178      1.00000
      6       2.9140     -0.03544
      7       4.1621     -0.00000
      8       5.1727     -0.00000
      9       6.0586     -0.00000
     10       7.2132     -0.00000
     11       7.8708     -0.00000
     12       8.4577      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0786      1.00000
      2      -6.7738      1.00000
      3      -4.7270      1.00000
      4      -1.9691      1.00000
      5       1.2178      1.00000
      6       2.9140     -0.03544
      7       4.1621     -0.00000
      8       5.1727     -0.00000
      9       6.0586     -0.00000
     10       7.2132     -0.00000
     11       7.8708     -0.00000
     12       8.4577      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0786      1.00000
      2      -6.7738      1.00000
      3      -4.7270      1.00000
      4      -1.9691      1.00000
      5       1.2178      1.00000
      6       2.9140     -0.03544
      7       4.1621     -0.00000
      8       5.1727     -0.00000
      9       6.0586     -0.00000
     10       7.2132     -0.00000
     11       7.8708     -0.00000
     12       8.4577      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0786      1.00000
      2      -6.7738      1.00000
      3      -4.7270      1.00000
      4      -1.9691      1.00000
      5       1.2178      1.00000
      6       2.9140     -0.03544
      7       4.1621     -0.00000
      8       5.1727     -0.00000
      9       6.0586     -0.00000
     10       7.2132     -0.00000
     11       7.8708     -0.00000
     12       8.4577      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0792      1.00000
      2      -4.7753      1.00000
      3      -2.7348      1.00000
      4      -0.7046      1.00000
      5      -0.0486      1.00000
      6       1.0208      1.00000
      7       2.8391     -0.00286
      8       3.3943     -0.00000
      9       5.3787     -0.00000
     10       6.6512     -0.00000
     11       7.3560     -0.00000
     12       8.2763      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0792      1.00000
      2      -4.7753      1.00000
      3      -2.7348      1.00000
      4      -0.7046      1.00000
      5      -0.0486      1.00000
      6       1.0208      1.00000
      7       2.8391     -0.00286
      8       3.3943     -0.00000
      9       5.3787     -0.00000
     10       6.6512     -0.00000
     11       7.3560     -0.00000
     12       8.2763      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0792      1.00000
      2      -4.7753      1.00000
      3      -2.7348      1.00000
      4      -0.7046      1.00000
      5      -0.0486      1.00000
      6       1.0208      1.00000
      7       2.8391     -0.00286
      8       3.3943     -0.00000
      9       5.3787     -0.00000
     10       6.6512     -0.00000
     11       7.3560     -0.00000
     12       8.2763      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0792      1.00000
      2      -4.7753      1.00000
      3      -2.7348      1.00000
      4      -0.7046      1.00000
      5      -0.0486      1.00000
      6       1.0208      1.00000
      7       2.8391     -0.00286
      8       3.3943     -0.00000
      9       5.3787     -0.00000
     10       6.6512     -0.00000
     11       7.3560     -0.00000
     12       8.2763      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0792      1.00000
      2      -4.7753      1.00000
      3      -2.7348      1.00000
      4      -0.7046      1.00000
      5      -0.0486      1.00000
      6       1.0208      1.00000
      7       2.8391     -0.00286
      8       3.3943     -0.00000
      9       5.3787     -0.00000
     10       6.6512     -0.00000
     11       7.3560     -0.00000
     12       8.2763      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0792      1.00000
      2      -4.7753      1.00000
      3      -2.7348      1.00000
      4      -0.7046      1.00000
      5      -0.0486      1.00000
      6       1.0208      1.00000
      7       2.8391     -0.00286
      8       3.3943     -0.00000
      9       5.3787     -0.00000
     10       6.6512     -0.00000
     11       7.3560     -0.00000
     12       8.2763      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6056      1.00000
      2      -3.5414      1.00000
      3      -2.3525      1.00000
      4      -2.2652      1.00000
      5      -0.5615      1.00000
      6       0.2745      1.00000
      7       2.4832      1.01545
      8       2.8651     -0.02390
      9       5.3700     -0.00000
     10       5.8528     -0.00000
     11       7.0090     -0.00000
     12       8.1199     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6056      1.00000
      2      -3.5414      1.00000
      3      -2.3525      1.00000
      4      -2.2652      1.00000
      5      -0.5615      1.00000
      6       0.2745      1.00000
      7       2.4832      1.01545
      8       2.8651     -0.02390
      9       5.3700     -0.00000
     10       5.8528     -0.00000
     11       7.0090     -0.00000
     12       8.1199     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6056      1.00000
      2      -3.5414      1.00000
      3      -2.3525      1.00000
      4      -2.2652      1.00000
      5      -0.5615      1.00000
      6       0.2745      1.00000
      7       2.4832      1.01545
      8       2.8651     -0.02390
      9       5.3700     -0.00000
     10       5.8528     -0.00000
     11       7.0090     -0.00000
     12       8.1199     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3284      1.00000
      2      -7.0240      1.00000
      3      -4.9788      1.00000
      4      -2.2154      1.00000
      5       1.0288      1.00000
      6       4.3883     -0.00000
      7       5.1322     -0.00000
      8       5.6553     -0.00000
      9       6.4031     -0.00000
     10       6.5707     -0.00000
     11       7.1181     -0.00000
     12       8.0138     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3284      1.00000
      2      -7.0240      1.00000
      3      -4.9788      1.00000
      4      -2.2154      1.00000
      5       1.0288      1.00000
      6       4.3883     -0.00000
      7       5.1322     -0.00000
      8       5.6553     -0.00000
      9       6.4031     -0.00000
     10       6.5707     -0.00000
     11       7.1181     -0.00000
     12       8.0138     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3284      1.00000
      2      -7.0240      1.00000
      3      -4.9788      1.00000
      4      -2.2154      1.00000
      5       1.0288      1.00000
      6       4.3883     -0.00000
      7       5.1322     -0.00000
      8       5.6553     -0.00000
      9       6.4031     -0.00000
     10       6.5707     -0.00000
     11       7.1181     -0.00000
     12       8.0138     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5817      1.00000
      2      -5.2769      1.00000
      3      -3.2294      1.00000
      4      -0.5300      1.00000
      5       1.5338      1.00000
      6       2.6473      0.58668
      7       3.2201     -0.00033
      8       4.2789     -0.00000
      9       4.8083     -0.00000
     10       5.5864     -0.00000
     11       6.6100     -0.00000
     12       7.3590     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5817      1.00000
      2      -5.2769      1.00000
      3      -3.2294      1.00000
      4      -0.5300      1.00000
      5       1.5338      1.00000
      6       2.6473      0.58667
      7       3.2201     -0.00033
      8       4.2789     -0.00000
      9       4.8083     -0.00000
     10       5.5864     -0.00000
     11       6.6100     -0.00000
     12       7.3590     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5817      1.00000
      2      -5.2769      1.00000
      3      -3.2294      1.00000
      4      -0.5300      1.00000
      5       1.5338      1.00000
      6       2.6473      0.58668
      7       3.2201     -0.00033
      8       4.2789     -0.00000
      9       4.8083     -0.00000
     10       5.5864     -0.00000
     11       6.6100     -0.00000
     12       7.3590     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5817      1.00000
      2      -5.2769      1.00000
      3      -3.2294      1.00000
      4      -0.5300      1.00000
      5       1.5338      1.00000
      6       2.6473      0.58668
      7       3.2201     -0.00033
      8       4.2789     -0.00000
      9       4.8083     -0.00000
     10       5.5864     -0.00000
     11       6.6100     -0.00000
     12       7.3590     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5817      1.00000
      2      -5.2769      1.00000
      3      -3.2294      1.00000
      4      -0.5300      1.00000
      5       1.5338      1.00000
      6       2.6473      0.58667
      7       3.2201     -0.00033
      8       4.2789     -0.00000
      9       4.8083     -0.00000
     10       5.5864     -0.00000
     11       6.6100     -0.00000
     12       7.3590     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5817      1.00000
      2      -5.2769      1.00000
      3      -3.2294      1.00000
      4      -0.5300      1.00000
      5       1.5338      1.00000
      6       2.6473      0.58667
      7       3.2201     -0.00033
      8       4.2789     -0.00000
      9       4.8083     -0.00000
     10       5.5864     -0.00000
     11       6.6100     -0.00000
     12       7.3590     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3284      1.00000
      2      -3.0366      1.00000
      3      -1.5927      1.00000
      4      -1.1045      1.00000
      5      -0.2516      1.00000
      6       1.6148      1.00000
      7       2.1317      1.00050
      8       3.5803     -0.00000
      9       4.4625     -0.00000
     10       5.0794     -0.00000
     11       5.4947     -0.00000
     12       7.0979     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3284      1.00000
      2      -3.0366      1.00000
      3      -1.5927      1.00000
      4      -1.1045      1.00000
      5      -0.2516      1.00000
      6       1.6148      1.00000
      7       2.1317      1.00050
      8       3.5803     -0.00000
      9       4.4625     -0.00000
     10       5.0794     -0.00000
     11       5.4947     -0.00000
     12       7.0979     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3284      1.00000
      2      -3.0366      1.00000
      3      -1.5927      1.00000
      4      -1.1045      1.00000
      5      -0.2516      1.00000
      6       1.6148      1.00000
      7       2.1317      1.00050
      8       3.5803     -0.00000
      9       4.4625     -0.00000
     10       5.0794     -0.00000
     11       5.4947     -0.00000
     12       7.0979     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3284      1.00000
      2      -3.0366      1.00000
      3      -1.5927      1.00000
      4      -1.1045      1.00000
      5      -0.2516      1.00000
      6       1.6148      1.00000
      7       2.1317      1.00050
      8       3.5803     -0.00000
      9       4.4625     -0.00000
     10       5.0794     -0.00000
     11       5.4947     -0.00000
     12       7.0979     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3284      1.00000
      2      -3.0366      1.00000
      3      -1.5927      1.00000
      4      -1.1045      1.00000
      5      -0.2516      1.00000
      6       1.6148      1.00000
      7       2.1317      1.00050
      8       3.5803     -0.00000
      9       4.4625     -0.00000
     10       5.0794     -0.00000
     11       5.4947     -0.00000
     12       7.0979     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3284      1.00000
      2      -3.0366      1.00000
      3      -1.5927      1.00000
      4      -1.1045      1.00000
      5      -0.2516      1.00000
      6       1.6148      1.00000
      7       2.1317      1.00050
      8       3.5803     -0.00000
      9       4.4625     -0.00000
     10       5.0794     -0.00000
     11       5.4947     -0.00000
     12       7.0979     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5806      1.00000
      2      -3.2847      1.00000
      3      -1.2726      1.00000
      4       0.6932      1.00000
      5       0.7895      1.00000
      6       1.3447      1.00000
      7       2.1685      1.00116
      8       2.5930      0.79415
      9       4.0083     -0.00000
     10       4.7282     -0.00000
     11       4.9204     -0.00000
     12       6.8353     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5806      1.00000
      2      -3.2847      1.00000
      3      -1.2726      1.00000
      4       0.6932      1.00000
      5       0.7895      1.00000
      6       1.3447      1.00000
      7       2.1685      1.00116
      8       2.5930      0.79415
      9       4.0083     -0.00000
     10       4.7282     -0.00000
     11       4.9204     -0.00000
     12       6.8354     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5806      1.00000
      2      -3.2847      1.00000
      3      -1.2726      1.00000
      4       0.6932      1.00000
      5       0.7895      1.00000
      6       1.3447      1.00000
      7       2.1685      1.00116
      8       2.5930      0.79414
      9       4.0083     -0.00000
     10       4.7282     -0.00000
     11       4.9204     -0.00000
     12       6.8356     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1234      1.00000
      2      -2.0463      1.00000
      3      -0.8710      1.00000
      4      -0.8292      1.00000
      5       0.5976      1.00000
      6       0.7637      1.00000
      7       1.6347      1.00000
      8       1.8670      1.00000
      9       3.9832     -0.00000
     10       4.2952     -0.00000
     11       4.6865     -0.00000
     12       6.7455     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1234      1.00000
      2      -2.0463      1.00000
      3      -0.8710      1.00000
      4      -0.8292      1.00000
      5       0.5976      1.00000
      6       0.7637      1.00000
      7       1.6347      1.00000
      8       1.8670      1.00000
      9       3.9832     -0.00000
     10       4.2952     -0.00000
     11       4.6865     -0.00000
     12       6.7455     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1234      1.00000
      2      -2.0463      1.00000
      3      -0.8710      1.00000
      4      -0.8292      1.00000
      5       0.5976      1.00000
      6       0.7637      1.00000
      7       1.6347      1.00000
      8       1.8670      1.00000
      9       3.9832     -0.00000
     10       4.2952     -0.00000
     11       4.6865     -0.00000
     12       6.7455     -0.00000
 Fermi energy:         2.6684861946

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3102      1.00000
      2     -10.0105      1.00000
      3      -7.9856      1.00000
      4      -5.2476      1.00000
      5      -1.9084      1.00000
      6       2.0133      1.00002
      7       4.5040     -0.00000
      8       6.5154     -0.00000
      9       6.6970     -0.00000
     10      10.8302      0.00000
     11      10.8496      0.00000
     12      15.6010      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0621      1.00000
      2      -9.7620      1.00000
      3      -7.7352      1.00000
      4      -4.9925      1.00000
      5      -1.6579      1.00000
      6       2.2602      1.00711
      7       4.7155     -0.00000
      8       6.7219     -0.00000
      9       6.8982     -0.00000
     10      10.9665      0.00000
     11      11.0290      0.00000
     12      12.3707      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0621      1.00000
      2      -9.7620      1.00000
      3      -7.7352      1.00000
      4      -4.9925      1.00000
      5      -1.6579      1.00000
      6       2.2602      1.00711
      7       4.7155     -0.00000
      8       6.7219     -0.00000
      9       6.8982     -0.00000
     10      10.9665      0.00000
     11      11.0290      0.00000
     12      12.3707      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0621      1.00000
      2      -9.7620      1.00000
      3      -7.7352      1.00000
      4      -4.9925      1.00000
      5      -1.6579      1.00000
      6       2.2602      1.00711
      7       4.7155     -0.00000
      8       6.7219     -0.00000
      9       6.8982     -0.00000
     10      10.9665      0.00000
     11      11.0290      0.00000
     12      12.3707      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3174      1.00000
      2      -9.0161      1.00000
      3      -6.9838      1.00000
      4      -4.2295      1.00000
      5      -0.9107      1.00000
      6       2.9664     -0.02788
      7       5.3310     -0.00000
      8       7.2766     -0.00000
      9       7.4440     -0.00000
     10       8.6281      0.00000
     11       9.4761      0.00000
     12      11.1672      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3174      1.00000
      2      -9.0161      1.00000
      3      -6.9838      1.00000
      4      -4.2295      1.00000
      5      -0.9107      1.00000
      6       2.9664     -0.02788
      7       5.3310     -0.00000
      8       7.2766     -0.00000
      9       7.4440     -0.00000
     10       8.6281      0.00000
     11       9.4761      0.00000
     12      11.1672      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3174      1.00000
      2      -9.0161      1.00000
      3      -6.9838      1.00000
      4      -4.2295      1.00000
      5      -0.9107      1.00000
      6       2.9664     -0.02788
      7       5.3310     -0.00000
      8       7.2766     -0.00000
      9       7.4440     -0.00000
     10       8.6281      0.00000
     11       9.4761      0.00000
     12      11.1672      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0746      1.00000
      2      -7.7712      1.00000
      3      -5.7299      1.00000
      4      -2.9660      1.00000
      5       0.3105      1.00000
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      9       6.4548     -0.00000
     10       7.6455     -0.00000
     11       8.3817      0.00000
     12       8.6455      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0746      1.00000
      2      -7.7712      1.00000
      3      -5.7299      1.00000
      4      -2.9660      1.00000
      5       0.3105      1.00000
      6       3.8480     -0.00000
      7       4.8060     -0.00000
      8       5.8599     -0.00000
      9       6.4548     -0.00000
     10       7.6455     -0.00000
     11       8.3817      0.00000
     12       8.6455      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0746      1.00000
      2      -7.7712      1.00000
      3      -5.7299      1.00000
      4      -2.9660      1.00000
      5       0.3105      1.00000
      6       3.8480     -0.00000
      7       4.8060     -0.00000
      8       5.8599     -0.00000
      9       6.4548     -0.00000
     10       7.6455     -0.00000
     11       8.3817      0.00000
     12       8.6455      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3292      1.00000
      2      -6.0237      1.00000
      3      -3.9745      1.00000
      4      -1.2545      1.00000
      5       0.8252      1.00000
      6       1.9950      1.00001
      7       2.5511      0.91279
      8       4.2817     -0.00000
      9       5.7477     -0.00000
     10       6.8180     -0.00000
     11       7.8855     -0.00000
     12       9.4524      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3292      1.00000
      2      -6.0237      1.00000
      3      -3.9745      1.00000
      4      -1.2545      1.00000
      5       0.8252      1.00000
      6       1.9950      1.00001
      7       2.5511      0.91279
      8       4.2817     -0.00000
      9       5.7477     -0.00000
     10       6.8180     -0.00000
     11       7.8855     -0.00000
     12       9.4560      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3292      1.00000
      2      -6.0237      1.00000
      3      -3.9745      1.00000
      4      -1.2545      1.00000
      5       0.8252      1.00000
      6       1.9950      1.00001
      7       2.5511      0.91279
      8       4.2817     -0.00000
      9       5.7477     -0.00000
     10       6.8180     -0.00000
     11       7.8855     -0.00000
     12       9.4530      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0751      1.00000
      2      -3.7781      1.00000
      3      -2.3300      1.00000
      4      -1.8254      1.00000
      5      -0.9786      1.00000
      6       0.9203      1.00000
      7       1.5087      1.00000
      8       3.8610     -0.00000
      9       4.2801     -0.00000
     10       6.7541     -0.00000
     11       7.6532     -0.00000
     12       9.8493      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0751      1.00000
      2      -3.7781      1.00000
      3      -2.3300      1.00000
      4      -1.8254      1.00000
      5      -0.9786      1.00000
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      7       1.5087      1.00000
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      9       4.2801     -0.00000
     10       6.7541     -0.00000
     11       7.6532     -0.00000
     12       9.8493      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0751      1.00000
      2      -3.7781      1.00000
      3      -2.3300      1.00000
      4      -1.8254      1.00000
      5      -0.9786      1.00000
      6       0.9203      1.00000
      7       1.5087      1.00000
      8       3.8610     -0.00000
      9       4.2801     -0.00000
     10       6.7541     -0.00000
     11       7.6532     -0.00000
     12       9.8493      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5657      1.00000
      2      -9.2648      1.00000
      3      -7.2343      1.00000
      4      -4.4835      1.00000
      5      -1.1589      1.00000
      6       2.7371      0.22404
      7       5.1312     -0.00000
      8       7.1241     -0.00000
      9       7.2827     -0.00000
     10      10.4677      0.00000
     11      10.4922      0.00000
     12      11.1834      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5657      1.00000
      2      -9.2648      1.00000
      3      -7.2343      1.00000
      4      -4.4835      1.00000
      5      -1.1589      1.00000
      6       2.7371      0.22404
      7       5.1312     -0.00000
      8       7.1241     -0.00000
      9       7.2827     -0.00000
     10      10.4677      0.00000
     11      10.4922      0.00000
     12      11.1829      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5657      1.00000
      2      -9.2648      1.00000
      3      -7.2343      1.00000
      4      -4.4835      1.00000
      5      -1.1589      1.00000
      6       2.7371      0.22404
      7       5.1312     -0.00000
      8       7.1241     -0.00000
      9       7.2827     -0.00000
     10      10.4677      0.00000
     11      10.4922      0.00000
     12      11.1855      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5722      1.00000
      2      -8.2697      1.00000
      3      -6.2320      1.00000
      4      -3.4700      1.00000
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      8       6.7243     -0.00000
      9       7.7353     -0.00000
     10       7.9481     -0.00000
     11       8.2531      0.00000
     12       9.1494      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5722      1.00000
      2      -8.2697      1.00000
      3      -6.2320      1.00000
      4      -3.4700      1.00000
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      8       6.7243     -0.00000
      9       7.7353     -0.00000
     10       7.9481     -0.00000
     11       8.2531      0.00000
     12       9.1498      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5722      1.00000
      2      -8.2697      1.00000
      3      -6.2320      1.00000
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      8       6.7243     -0.00000
      9       7.7353     -0.00000
     10       7.9481     -0.00000
     11       8.2531      0.00000
     12       9.1495      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5722      1.00000
      2      -8.2697      1.00000
      3      -6.2320      1.00000
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      8       6.7243     -0.00000
      9       7.7353     -0.00000
     10       7.9481     -0.00000
     11       8.2531      0.00000
     12       9.1494      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5722      1.00000
      2      -8.2697      1.00000
      3      -6.2320      1.00000
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      8       6.7243     -0.00000
      9       7.7353     -0.00000
     10       7.9481     -0.00000
     11       8.2531      0.00000
     12       9.1492      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5722      1.00000
      2      -8.2697      1.00000
      3      -6.2320      1.00000
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      5      -0.1710      1.00000
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      9       7.7353     -0.00000
     10       7.9481     -0.00000
     11       8.2531      0.00000
     12       9.1495      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0786      1.00000
      2      -6.7738      1.00000
      3      -4.7270      1.00000
      4      -1.9691      1.00000
      5       1.2178      1.00000
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     10       7.2132     -0.00000
     11       7.8708     -0.00000
     12       8.4577      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0786      1.00000
      2      -6.7738      1.00000
      3      -4.7270      1.00000
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      9       6.0586     -0.00000
     10       7.2132     -0.00000
     11       7.8708     -0.00000
     12       8.4577      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0786      1.00000
      2      -6.7738      1.00000
      3      -4.7270      1.00000
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      9       6.0586     -0.00000
     10       7.2132     -0.00000
     11       7.8708     -0.00000
     12       8.4577      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0786      1.00000
      2      -6.7738      1.00000
      3      -4.7270      1.00000
      4      -1.9691      1.00000
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      9       6.0586     -0.00000
     10       7.2132     -0.00000
     11       7.8708     -0.00000
     12       8.4577      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0786      1.00000
      2      -6.7738      1.00000
      3      -4.7270      1.00000
      4      -1.9691      1.00000
      5       1.2178      1.00000
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      8       5.1727     -0.00000
      9       6.0586     -0.00000
     10       7.2132     -0.00000
     11       7.8708     -0.00000
     12       8.4577      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0786      1.00000
      2      -6.7738      1.00000
      3      -4.7270      1.00000
      4      -1.9691      1.00000
      5       1.2178      1.00000
      6       2.9140     -0.03544
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      8       5.1727     -0.00000
      9       6.0586     -0.00000
     10       7.2132     -0.00000
     11       7.8708     -0.00000
     12       8.4577      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0792      1.00000
      2      -4.7753      1.00000
      3      -2.7348      1.00000
      4      -0.7046      1.00000
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      8       3.3943     -0.00000
      9       5.3787     -0.00000
     10       6.6512     -0.00000
     11       7.3560     -0.00000
     12       8.2763      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0792      1.00000
      2      -4.7753      1.00000
      3      -2.7348      1.00000
      4      -0.7046      1.00000
      5      -0.0486      1.00000
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      8       3.3943     -0.00000
      9       5.3787     -0.00000
     10       6.6512     -0.00000
     11       7.3560     -0.00000
     12       8.2763      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0792      1.00000
      2      -4.7753      1.00000
      3      -2.7348      1.00000
      4      -0.7046      1.00000
      5      -0.0486      1.00000
      6       1.0208      1.00000
      7       2.8391     -0.00286
      8       3.3943     -0.00000
      9       5.3787     -0.00000
     10       6.6512     -0.00000
     11       7.3560     -0.00000
     12       8.2763      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0792      1.00000
      2      -4.7753      1.00000
      3      -2.7348      1.00000
      4      -0.7046      1.00000
      5      -0.0486      1.00000
      6       1.0208      1.00000
      7       2.8391     -0.00286
      8       3.3943     -0.00000
      9       5.3787     -0.00000
     10       6.6512     -0.00000
     11       7.3560     -0.00000
     12       8.2763      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0792      1.00000
      2      -4.7753      1.00000
      3      -2.7348      1.00000
      4      -0.7046      1.00000
      5      -0.0486      1.00000
      6       1.0208      1.00000
      7       2.8391     -0.00286
      8       3.3943     -0.00000
      9       5.3787     -0.00000
     10       6.6512     -0.00000
     11       7.3560     -0.00000
     12       8.2763      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0792      1.00000
      2      -4.7753      1.00000
      3      -2.7348      1.00000
      4      -0.7046      1.00000
      5      -0.0486      1.00000
      6       1.0208      1.00000
      7       2.8391     -0.00286
      8       3.3943     -0.00000
      9       5.3787     -0.00000
     10       6.6512     -0.00000
     11       7.3560     -0.00000
     12       8.2763      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6056      1.00000
      2      -3.5414      1.00000
      3      -2.3525      1.00000
      4      -2.2652      1.00000
      5      -0.5615      1.00000
      6       0.2745      1.00000
      7       2.4832      1.01545
      8       2.8651     -0.02390
      9       5.3700     -0.00000
     10       5.8528     -0.00000
     11       7.0090     -0.00000
     12       8.1199     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6056      1.00000
      2      -3.5414      1.00000
      3      -2.3525      1.00000
      4      -2.2652      1.00000
      5      -0.5615      1.00000
      6       0.2745      1.00000
      7       2.4832      1.01545
      8       2.8651     -0.02390
      9       5.3700     -0.00000
     10       5.8528     -0.00000
     11       7.0090     -0.00000
     12       8.1199     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6056      1.00000
      2      -3.5414      1.00000
      3      -2.3525      1.00000
      4      -2.2652      1.00000
      5      -0.5615      1.00000
      6       0.2745      1.00000
      7       2.4832      1.01545
      8       2.8651     -0.02390
      9       5.3700     -0.00000
     10       5.8528     -0.00000
     11       7.0090     -0.00000
     12       8.1199     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3284      1.00000
      2      -7.0240      1.00000
      3      -4.9788      1.00000
      4      -2.2154      1.00000
      5       1.0288      1.00000
      6       4.3883     -0.00000
      7       5.1322     -0.00000
      8       5.6553     -0.00000
      9       6.4031     -0.00000
     10       6.5707     -0.00000
     11       7.1181     -0.00000
     12       8.0138     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3284      1.00000
      2      -7.0240      1.00000
      3      -4.9788      1.00000
      4      -2.2154      1.00000
      5       1.0288      1.00000
      6       4.3883     -0.00000
      7       5.1322     -0.00000
      8       5.6553     -0.00000
      9       6.4031     -0.00000
     10       6.5707     -0.00000
     11       7.1181     -0.00000
     12       8.0138     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3284      1.00000
      2      -7.0240      1.00000
      3      -4.9788      1.00000
      4      -2.2154      1.00000
      5       1.0288      1.00000
      6       4.3883     -0.00000
      7       5.1322     -0.00000
      8       5.6553     -0.00000
      9       6.4031     -0.00000
     10       6.5707     -0.00000
     11       7.1181     -0.00000
     12       8.0138     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5817      1.00000
      2      -5.2769      1.00000
      3      -3.2294      1.00000
      4      -0.5300      1.00000
      5       1.5338      1.00000
      6       2.6473      0.58667
      7       3.2201     -0.00033
      8       4.2789     -0.00000
      9       4.8083     -0.00000
     10       5.5864     -0.00000
     11       6.6100     -0.00000
     12       7.3590     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5817      1.00000
      2      -5.2769      1.00000
      3      -3.2294      1.00000
      4      -0.5300      1.00000
      5       1.5338      1.00000
      6       2.6473      0.58668
      7       3.2201     -0.00033
      8       4.2789     -0.00000
      9       4.8083     -0.00000
     10       5.5864     -0.00000
     11       6.6100     -0.00000
     12       7.3590     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5817      1.00000
      2      -5.2769      1.00000
      3      -3.2294      1.00000
      4      -0.5300      1.00000
      5       1.5338      1.00000
      6       2.6473      0.58667
      7       3.2201     -0.00033
      8       4.2789     -0.00000
      9       4.8083     -0.00000
     10       5.5864     -0.00000
     11       6.6100     -0.00000
     12       7.3590     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5817      1.00000
      2      -5.2769      1.00000
      3      -3.2294      1.00000
      4      -0.5300      1.00000
      5       1.5338      1.00000
      6       2.6473      0.58667
      7       3.2201     -0.00033
      8       4.2789     -0.00000
      9       4.8083     -0.00000
     10       5.5864     -0.00000
     11       6.6100     -0.00000
     12       7.3590     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5817      1.00000
      2      -5.2769      1.00000
      3      -3.2294      1.00000
      4      -0.5300      1.00000
      5       1.5338      1.00000
      6       2.6473      0.58667
      7       3.2201     -0.00033
      8       4.2789     -0.00000
      9       4.8083     -0.00000
     10       5.5864     -0.00000
     11       6.6100     -0.00000
     12       7.3590     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5817      1.00000
      2      -5.2769      1.00000
      3      -3.2294      1.00000
      4      -0.5300      1.00000
      5       1.5338      1.00000
      6       2.6473      0.58668
      7       3.2201     -0.00033
      8       4.2789     -0.00000
      9       4.8083     -0.00000
     10       5.5864     -0.00000
     11       6.6100     -0.00000
     12       7.3590     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3284      1.00000
      2      -3.0366      1.00000
      3      -1.5927      1.00000
      4      -1.1045      1.00000
      5      -0.2516      1.00000
      6       1.6148      1.00000
      7       2.1317      1.00050
      8       3.5803     -0.00000
      9       4.4625     -0.00000
     10       5.0794     -0.00000
     11       5.4947     -0.00000
     12       7.0979     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3284      1.00000
      2      -3.0366      1.00000
      3      -1.5927      1.00000
      4      -1.1045      1.00000
      5      -0.2516      1.00000
      6       1.6148      1.00000
      7       2.1317      1.00050
      8       3.5803     -0.00000
      9       4.4625     -0.00000
     10       5.0794     -0.00000
     11       5.4947     -0.00000
     12       7.0979     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3284      1.00000
      2      -3.0366      1.00000
      3      -1.5927      1.00000
      4      -1.1045      1.00000
      5      -0.2516      1.00000
      6       1.6148      1.00000
      7       2.1317      1.00050
      8       3.5803     -0.00000
      9       4.4625     -0.00000
     10       5.0794     -0.00000
     11       5.4947     -0.00000
     12       7.0979     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3284      1.00000
      2      -3.0366      1.00000
      3      -1.5927      1.00000
      4      -1.1045      1.00000
      5      -0.2516      1.00000
      6       1.6148      1.00000
      7       2.1317      1.00050
      8       3.5803     -0.00000
      9       4.4625     -0.00000
     10       5.0794     -0.00000
     11       5.4947     -0.00000
     12       7.0979     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3284      1.00000
      2      -3.0366      1.00000
      3      -1.5927      1.00000
      4      -1.1045      1.00000
      5      -0.2516      1.00000
      6       1.6148      1.00000
      7       2.1317      1.00050
      8       3.5803     -0.00000
      9       4.4625     -0.00000
     10       5.0794     -0.00000
     11       5.4947     -0.00000
     12       7.0979     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3284      1.00000
      2      -3.0366      1.00000
      3      -1.5927      1.00000
      4      -1.1045      1.00000
      5      -0.2516      1.00000
      6       1.6148      1.00000
      7       2.1317      1.00050
      8       3.5803     -0.00000
      9       4.4625     -0.00000
     10       5.0794     -0.00000
     11       5.4947     -0.00000
     12       7.0979     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5806      1.00000
      2      -3.2847      1.00000
      3      -1.2726      1.00000
      4       0.6932      1.00000
      5       0.7895      1.00000
      6       1.3447      1.00000
      7       2.1685      1.00116
      8       2.5930      0.79415
      9       4.0083     -0.00000
     10       4.7282     -0.00000
     11       4.9204     -0.00000
     12       6.8354     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5806      1.00000
      2      -3.2847      1.00000
      3      -1.2726      1.00000
      4       0.6932      1.00000
      5       0.7895      1.00000
      6       1.3447      1.00000
      7       2.1685      1.00116
      8       2.5930      0.79414
      9       4.0083     -0.00000
     10       4.7282     -0.00000
     11       4.9204     -0.00000
     12       6.8352     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5806      1.00000
      2      -3.2847      1.00000
      3      -1.2726      1.00000
      4       0.6932      1.00000
      5       0.7895      1.00000
      6       1.3447      1.00000
      7       2.1685      1.00116
      8       2.5930      0.79414
      9       4.0083     -0.00000
     10       4.7282     -0.00000
     11       4.9204     -0.00000
     12       6.8353     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1234      1.00000
      2      -2.0463      1.00000
      3      -0.8710      1.00000
      4      -0.8292      1.00000
      5       0.5976      1.00000
      6       0.7637      1.00000
      7       1.6347      1.00000
      8       1.8670      1.00000
      9       3.9832     -0.00000
     10       4.2952     -0.00000
     11       4.6865     -0.00000
     12       6.7455     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1234      1.00000
      2      -2.0463      1.00000
      3      -0.8710      1.00000
      4      -0.8292      1.00000
      5       0.5976      1.00000
      6       0.7637      1.00000
      7       1.6347      1.00000
      8       1.8670      1.00000
      9       3.9832     -0.00000
     10       4.2952     -0.00000
     11       4.6865     -0.00000
     12       6.7455     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1234      1.00000
      2      -2.0463      1.00000
      3      -0.8710      1.00000
      4      -0.8292      1.00000
      5       0.5976      1.00000
      6       0.7637      1.00000
      7       1.6347      1.00000
      8       1.8670      1.00000
      9       3.9832     -0.00000
     10       4.2952     -0.00000
     11       4.6865     -0.00000
     12       6.7455     -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
  8.084  13.800  -0.000  -0.002   0.000  -0.000  -0.006   0.000
 13.800  23.552  -0.000  -0.003   0.000  -0.000  -0.010   0.000
 -0.000  -0.000   1.879   0.000   0.000   5.469   0.000   0.000
 -0.002  -0.003   0.000   1.880  -0.000   0.000   5.472  -0.000
  0.000   0.000   0.000  -0.000   1.879   0.000  -0.000   5.469
 -0.000  -0.000   5.469   0.000   0.000  15.775   0.000   0.000
 -0.006  -0.010   0.000   5.472  -0.000   0.000  15.783  -0.000
  0.000   0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.084  13.800  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.800  23.552  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.879   0.000   0.000   5.469   0.000   0.000
 -0.002  -0.003   0.000   1.880  -0.000   0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.469
 -0.000  -0.000   5.469   0.000   0.000  15.775   0.000   0.000
 -0.006  -0.010   0.000   5.472  -0.000   0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
117.910 -62.963   0.000  -0.332   0.000  -0.000   0.016  -0.000
-62.963  33.622  -0.000   0.167  -0.000   0.000  -0.007   0.000
  0.000  -0.000   2.087  -0.000  -0.000  -0.324   0.000   0.000
 -0.332   0.167  -0.000   1.628   0.000   0.000  -0.250  -0.000
  0.000  -0.000  -0.000   0.000   2.087   0.000  -0.000  -0.324
 -0.000   0.000  -0.324   0.000   0.000   0.050  -0.000  -0.000
  0.016  -0.007   0.000  -0.250  -0.000  -0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.324  -0.000   0.000   0.050
 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      0.0008: real time      0.0008
    FORHF :  cpu time    101.1743: real time    101.5494
    FORNL :  cpu time      0.0453: real time      0.0454
    FORCOR:  cpu time      1.1404: real time      1.1428
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.145E-06 0.131E-05 0.154E+03   0.484E-13 0.266E-13 -.154E+03   -.176E-06 -.142E-05 -.884E+00
   -.101E-05 -.903E-06 0.509E+02   -.139E-12 -.800E-13 -.514E+02   0.108E-05 0.954E-06 0.435E+00
   -.111E-05 0.294E-06 -.509E+02   0.143E-12 0.818E-13 0.514E+02   0.164E-05 -.526E-06 -.439E+00
   -.138E-05 0.189E-05 -.154E+03   -.477E-13 -.291E-13 0.154E+03   0.146E-05 -.181E-05 0.890E+00
 -----------------------------------------------------------------------------------------------
   -.458E-05 0.216E-05 -.984E-02   0.416E-14 -.674E-15 0.000E+00   0.401E-05 -.280E-05 0.117E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.000289
      1.42873      0.82488      2.34882        -0.000001     -0.000001     -0.005484
      2.85746      1.64976      4.70372         0.000001      0.000000      0.002810
      0.00000      0.00000      7.05196         0.000000      0.000000      0.002963
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001     -0.008725


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92971647 eV

  energy  without entropy=      -10.92715838  energy(sigma->0) =      -10.92886377
 
 d Force = 0.6830233E-04[ 0.181E-04, 0.118E-03]  d Energy = 0.5113177E-04 0.172E-04
 d Force = 0.6475859E+00[ 0.647E+00, 0.648E+00]  d Ewald  = 0.6475860E+00-0.633E-07


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


    POTLOK:  cpu time      1.1424: real time      1.1448


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000051  1 .order   -0.000068   -0.000118   -0.000018
  (g-gl).g = 0.799E-05      g.g   = 0.381E-04  gl.gl    = 0.424E-04
 g(Force)  = 0.381E-04   g(Stress)= 0.000E+00 ortho     = 0.756E-05
 gamma     =   0.18855
 trial     =   2.99520
 opt step  =   3.53545  (harmonic =   3.53545) maximal distance =0.00476759
 next E    =   -10.929735   (d E  =  -0.00007)


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


    WAVPRE:  cpu time      0.0031: real time      0.0868
    FEWALD:  cpu time      0.0002: real time      0.0002
    ORTHCH:  cpu time      0.0311: real time      0.0312
    POTLOK:  cpu time      1.1474: real time      1.1499
    EDDIAG:  cpu time    138.2944: real time    138.8154
    CHARGE:  cpu time      0.0778: real time      0.0780
 writing wavefunctions
     LOOP+:  cpu time   1637.0829: real time   1643.5980


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


    POTLOK:  cpu time      0.3763: real time      0.3774
    SETDIJ:  cpu time      0.7682: real time      0.7695
    TRIAL :  cpu time    138.0689: real time    138.5893
    CORREC:  cpu time      0.0018: real time      0.0019
    CHARGE:  cpu time      0.0780: real time      0.0783
    --------------------------------------------
      LOOP:  cpu time    139.2949: real time    139.9111

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.5538021E-04  (-0.1466564E-03)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0026371 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.24217805
  -Hartree energ DENC   =      -499.94466359
  -exchange      EXHF   =        26.43110633
  -V(xc)+E(xc)   XCENC  =       -66.91260453
  PAW double counting   =     82803.46325932   -82722.69996659
  entropy T*S    EENTRO =        -0.00261649
  eigenvalues    EBANDS =       -34.41579147
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92965923 eV

  energy without entropy =      -10.92704274  energy(sigma->0) =      -10.92878706
  exchange ACFDT corr.  =        -0.00370694  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   2)  ---------------------------------------


    POTLOK:  cpu time      0.3779: real time      0.3790
    SETDIJ:  cpu time      0.7715: real time      0.7729
    TRIAL :  cpu time    138.4418: real time    138.9614
    CORREC:  cpu time      0.0018: real time      0.0018
    CHARGE:  cpu time      0.0779: real time      0.0782
    --------------------------------------------
      LOOP:  cpu time    139.6714: real time    140.1937

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4394327E-04  (-0.4266609E-05)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0026357 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.24217805
  -Hartree energ DENC   =      -499.88139333
  -exchange      EXHF   =        26.43071036
  -V(xc)+E(xc)   XCENC  =       -66.91273958
  PAW double counting   =     82803.85463095   -82723.09131083
  entropy T*S    EENTRO =        -0.00262224
  eigenvalues    EBANDS =       -34.47859545
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92970317 eV

  energy without entropy =      -10.92708093  energy(sigma->0) =      -10.92882909
  exchange ACFDT corr.  =        -0.00371165  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time      0.3773: real time      0.3784
    SETDIJ:  cpu time      0.7675: real time      0.7687
    TRIAL :  cpu time    137.9231: real time    138.4426
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0783: real time      0.0786
    --------------------------------------------
      LOOP:  cpu time    139.1484: real time    139.6706

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1301040E-05  (-0.3962609E-04)
 number of electron      12.0000000 magnetization      -0.0000001
 augmentation part       -0.0026354 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.24217805
  -Hartree energ DENC   =      -499.83769926
  -exchange      EXHF   =        26.43039569
  -V(xc)+E(xc)   XCENC  =       -66.91284812
  PAW double counting   =     82804.86290827   -82724.09959937
  entropy T*S    EENTRO =        -0.00262406
  eigenvalues    EBANDS =       -34.52185064
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92970447 eV

  energy without entropy =      -10.92708041  energy(sigma->0) =      -10.92882979
  exchange ACFDT corr.  =        -0.00371581  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   4)  ---------------------------------------


    POTLOK:  cpu time      0.3787: real time      0.3799
    SETDIJ:  cpu time      0.7693: real time      0.7706
    TRIAL :  cpu time    138.5536: real time    139.0716
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0780: real time      0.0783
    --------------------------------------------
      LOOP:  cpu time    139.7818: real time    140.3025

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1253389E-04  (-0.1871895E-05)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0026356 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.24217805
  -Hartree energ DENC   =      -499.83973906
  -exchange      EXHF   =        26.43033879
  -V(xc)+E(xc)   XCENC  =       -66.91287004
  PAW double counting   =     82806.23292924   -82725.46961369
  entropy T*S    EENTRO =        -0.00262343
  eigenvalues    EBANDS =       -34.51974939
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92971701 eV

  energy without entropy =      -10.92709358  energy(sigma->0) =      -10.92884253
  exchange ACFDT corr.  =        -0.00371717  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   5)  ---------------------------------------


    POTLOK:  cpu time      0.3773: real time      0.3785
    SETDIJ:  cpu time      0.7712: real time      0.7725
    TRIAL :  cpu time    138.3577: real time    138.8761
    CORREC:  cpu time      0.0019: real time      0.0019
    CHARGE:  cpu time      0.0781: real time      0.0784
    --------------------------------------------
      LOOP:  cpu time    139.5866: real time    140.1077

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9175647E-06  (-0.1112250E-04)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0026356 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.24217805
  -Hartree energ DENC   =      -499.86128980
  -exchange      EXHF   =        26.43042993
  -V(xc)+E(xc)   XCENC  =       -66.91284070
  PAW double counting   =     82808.06210997   -82727.29879770
  entropy T*S    EENTRO =        -0.00262264
  eigenvalues    EBANDS =       -34.49831740
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92971792 eV

  energy without entropy =      -10.92709528  energy(sigma->0) =      -10.92884371
  exchange ACFDT corr.  =        -0.00371679  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   6)  ---------------------------------------


    POTLOK:  cpu time      0.3779: real time      0.3790
    SETDIJ:  cpu time      0.7684: real time      0.7697
    TRIAL :  cpu time    138.7285: real time    139.2476
    CORREC:  cpu time      0.0018: real time      0.0018
    EDDIAG:  cpu time    138.8249: real time    139.3545
    CHARGE:  cpu time      0.0776: real time      0.0779
    --------------------------------------------
      LOOP:  cpu time    278.7796: real time    279.8309

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3856543E-05  (-0.4524354E-06)
 number of electron      12.0000000 magnetization      -0.0000002
 augmentation part       -0.0026350 magnetization      -0.0000000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        -0.44707771
  Ewald energy   TEWEN  =       268.24217805
  -Hartree energ DENC   =      -499.87421562
  -exchange      EXHF   =        26.43053999
  -V(xc)+E(xc)   XCENC  =       -66.91281086
  PAW double counting   =     82809.97696392   -82729.21366293
  entropy T*S    EENTRO =        -0.00262272
  eigenvalues    EBANDS =       -34.48550230
  atomic energy  EATOM  =       215.35651086
  ---------------------------------------------------
  free energy    TOTEN  =       -10.92972178 eV

  energy without entropy =      -10.92709906  energy(sigma->0) =      -10.92884754
  exchange ACFDT corr.  =        -0.00371628  see jH, gK, PRB 81, 115126


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


  average scaling for gradient   0.9871


 average (electrostatic) potential at core
  the test charge radii are     1.0406
  (the norm of the test charge is              1.0000)
       1 -70.3786       2 -70.4117       3 -70.4165       4 -70.3886
 
 
 
 E-fermi :   2.6682     XC(G=0):  -4.7861     alpha+bet : -8.1680

 Fermi energy:         2.6681729207

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3069      1.00000
      2     -10.0096      1.00000
      3      -7.9851      1.00000
      4      -5.2478      1.00000
      5      -1.9081      1.00000
      6       2.0121      1.00002
      7       4.5030     -0.00000
      8       6.5146     -0.00000
      9       6.6966     -0.00000
     10      10.8293      0.00000
     11      10.8498      0.00000
     12      15.6047      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0588      1.00000
      2      -9.7611      1.00000
      3      -7.7347      1.00000
      4      -4.9926      1.00000
      5      -1.6576      1.00000
      6       2.2590      1.00690
      7       4.7145     -0.00000
      8       6.7210     -0.00000
      9       6.8977     -0.00000
     10      10.9658      0.00000
     11      11.0292      0.00000
     12      12.3738      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0588      1.00000
      2      -9.7611      1.00000
      3      -7.7347      1.00000
      4      -4.9926      1.00000
      5      -1.6576      1.00000
      6       2.2590      1.00690
      7       4.7145     -0.00000
      8       6.7210     -0.00000
      9       6.8977     -0.00000
     10      10.9658      0.00000
     11      11.0292      0.00000
     12      12.3738      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0588      1.00000
      2      -9.7611      1.00000
      3      -7.7347      1.00000
      4      -4.9926      1.00000
      5      -1.6576      1.00000
      6       2.2590      1.00690
      7       4.7145     -0.00000
      8       6.7210     -0.00000
      9       6.8977     -0.00000
     10      10.9658      0.00000
     11      11.0292      0.00000
     12      12.3738      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3141      1.00000
      2      -9.0152      1.00000
      3      -6.9833      1.00000
      4      -4.2296      1.00000
      5      -0.9104      1.00000
      6       2.9654     -0.02822
      7       5.3301     -0.00000
      8       7.2761     -0.00000
      9       7.4436     -0.00000
     10       8.6309      0.00000
     11       9.4770      0.00000
     12      11.1676      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3141      1.00000
      2      -9.0152      1.00000
      3      -6.9833      1.00000
      4      -4.2296      1.00000
      5      -0.9104      1.00000
      6       2.9654     -0.02822
      7       5.3301     -0.00000
      8       7.2761     -0.00000
      9       7.4436     -0.00000
     10       8.6309      0.00000
     11       9.4770      0.00000
     12      11.1676      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3141      1.00000
      2      -9.0152      1.00000
      3      -6.9833      1.00000
      4      -4.2296      1.00000
      5      -0.9104      1.00000
      6       2.9654     -0.02822
      7       5.3301     -0.00000
      8       7.2761     -0.00000
      9       7.4436     -0.00000
     10       8.6309      0.00000
     11       9.4770      0.00000
     12      11.1676      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0713      1.00000
      2      -7.7702      1.00000
      3      -5.7294      1.00000
      4      -2.9661      1.00000
      5       0.3109      1.00000
      6       3.8484     -0.00000
      7       4.8078     -0.00000
      8       5.8609     -0.00000
      9       6.4542     -0.00000
     10       7.6462     -0.00000
     11       8.3810      0.00000
     12       8.6451      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0713      1.00000
      2      -7.7702      1.00000
      3      -5.7294      1.00000
      4      -2.9661      1.00000
      5       0.3109      1.00000
      6       3.8484     -0.00000
      7       4.8078     -0.00000
      8       5.8609     -0.00000
      9       6.4542     -0.00000
     10       7.6462     -0.00000
     11       8.3810      0.00000
     12       8.6451      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0713      1.00000
      2      -7.7702      1.00000
      3      -5.7294      1.00000
      4      -2.9661      1.00000
      5       0.3109      1.00000
      6       3.8484     -0.00000
      7       4.8078     -0.00000
      8       5.8609     -0.00000
      9       6.4542     -0.00000
     10       7.6462     -0.00000
     11       8.3810      0.00000
     12       8.6451      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3258      1.00000
      2      -6.0227      1.00000
      3      -3.9740      1.00000
      4      -1.2544      1.00000
      5       0.8283      1.00000
      6       1.9958      1.00001
      7       2.5519      0.91181
      8       4.2823     -0.00000
      9       5.7471     -0.00000
     10       6.8180     -0.00000
     11       7.8847     -0.00000
     12       9.4553      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3258      1.00000
      2      -6.0227      1.00000
      3      -3.9740      1.00000
      4      -1.2544      1.00000
      5       0.8283      1.00000
      6       1.9958      1.00001
      7       2.5519      0.91181
      8       4.2823     -0.00000
      9       5.7471     -0.00000
     10       6.8180     -0.00000
     11       7.8847     -0.00000
     12       9.4558      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3258      1.00000
      2      -6.0227      1.00000
      3      -3.9740      1.00000
      4      -1.2544      1.00000
      5       0.8283      1.00000
      6       1.9958      1.00001
      7       2.5519      0.91181
      8       4.2823     -0.00000
      9       5.7471     -0.00000
     10       6.8180     -0.00000
     11       7.8847     -0.00000
     12       9.4742      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0718      1.00000
      2      -3.7770      1.00000
      3      -2.3266      1.00000
      4      -1.8246      1.00000
      5      -0.9777      1.00000
      6       0.9204      1.00000
      7       1.5090      1.00000
      8       3.8610     -0.00000
      9       4.2806     -0.00000
     10       6.7545     -0.00000
     11       7.6527     -0.00000
     12       9.8526      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0718      1.00000
      2      -3.7770      1.00000
      3      -2.3266      1.00000
      4      -1.8246      1.00000
      5      -0.9777      1.00000
      6       0.9204      1.00000
      7       1.5090      1.00000
      8       3.8610     -0.00000
      9       4.2806     -0.00000
     10       6.7545     -0.00000
     11       7.6527     -0.00000
     12       9.8526      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0718      1.00000
      2      -3.7770      1.00000
      3      -2.3266      1.00000
      4      -1.8246      1.00000
      5      -0.9777      1.00000
      6       0.9204      1.00000
      7       1.5090      1.00000
      8       3.8610     -0.00000
      9       4.2806     -0.00000
     10       6.7545     -0.00000
     11       7.6527     -0.00000
     12       9.8526      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5624      1.00000
      2      -9.2639      1.00000
      3      -7.2339      1.00000
      4      -4.4836      1.00000
      5      -1.1586      1.00000
      6       2.7360      0.22959
      7       5.1302     -0.00000
      8       7.1233     -0.00000
      9       7.2824     -0.00000
     10      10.4703      0.00000
     11      10.4954      0.00000
     12      11.1833      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5624      1.00000
      2      -9.2639      1.00000
      3      -7.2339      1.00000
      4      -4.4836      1.00000
      5      -1.1586      1.00000
      6       2.7360      0.22959
      7       5.1302     -0.00000
      8       7.1233     -0.00000
      9       7.2824     -0.00000
     10      10.4703      0.00000
     11      10.4954      0.00000
     12      11.2474      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5624      1.00000
      2      -9.2639      1.00000
      3      -7.2339      1.00000
      4      -4.4836      1.00000
      5      -1.1586      1.00000
      6       2.7360      0.22959
      7       5.1302     -0.00000
      8       7.1233     -0.00000
      9       7.2824     -0.00000
     10      10.4703      0.00000
     11      10.4954      0.00000
     12      11.1860      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5688      1.00000
      2      -8.2687      1.00000
      3      -6.2315      1.00000
      4      -3.4701      1.00000
      5      -0.1706      1.00000
      6       3.6183     -0.00000
      7       5.8459     -0.00000
      8       6.7266     -0.00000
      9       7.7361     -0.00000
     10       7.9480     -0.00000
     11       8.2531      0.00000
     12       9.1514      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5688      1.00000
      2      -8.2687      1.00000
      3      -6.2315      1.00000
      4      -3.4701      1.00000
      5      -0.1706      1.00000
      6       3.6183     -0.00000
      7       5.8459     -0.00000
      8       6.7266     -0.00000
      9       7.7361     -0.00000
     10       7.9480     -0.00000
     11       8.2531      0.00000
     12       9.1514      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5688      1.00000
      2      -8.2687      1.00000
      3      -6.2315      1.00000
      4      -3.4701      1.00000
      5      -0.1706      1.00000
      6       3.6183     -0.00000
      7       5.8459     -0.00000
      8       6.7266     -0.00000
      9       7.7361     -0.00000
     10       7.9480     -0.00000
     11       8.2531      0.00000
     12       9.1514      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5688      1.00000
      2      -8.2687      1.00000
      3      -6.2315      1.00000
      4      -3.4701      1.00000
      5      -0.1706      1.00000
      6       3.6183     -0.00000
      7       5.8459     -0.00000
      8       6.7266     -0.00000
      9       7.7361     -0.00000
     10       7.9480     -0.00000
     11       8.2531      0.00000
     12       9.1514      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5688      1.00000
      2      -8.2687      1.00000
      3      -6.2315      1.00000
      4      -3.4701      1.00000
      5      -0.1706      1.00000
      6       3.6183     -0.00000
      7       5.8459     -0.00000
      8       6.7266     -0.00000
      9       7.7361     -0.00000
     10       7.9480     -0.00000
     11       8.2531      0.00000
     12       9.1514      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5688      1.00000
      2      -8.2687      1.00000
      3      -6.2315      1.00000
      4      -3.4701      1.00000
      5      -0.1706      1.00000
      6       3.6183     -0.00000
      7       5.8459     -0.00000
      8       6.7266     -0.00000
      9       7.7361     -0.00000
     10       7.9480     -0.00000
     11       8.2531      0.00000
     12       9.1514      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0753      1.00000
      2      -6.7728      1.00000
      3      -4.7265      1.00000
      4      -1.9692      1.00000
      5       1.2184      1.00000
      6       2.9169     -0.03543
      7       4.1630     -0.00000
      8       5.1723     -0.00000
      9       6.0593     -0.00000
     10       7.2128     -0.00000
     11       7.8731     -0.00000
     12       8.4580      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0753      1.00000
      2      -6.7728      1.00000
      3      -4.7265      1.00000
      4      -1.9692      1.00000
      5       1.2184      1.00000
      6       2.9169     -0.03543
      7       4.1630     -0.00000
      8       5.1723     -0.00000
      9       6.0593     -0.00000
     10       7.2128     -0.00000
     11       7.8731     -0.00000
     12       8.4580      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0753      1.00000
      2      -6.7728      1.00000
      3      -4.7265      1.00000
      4      -1.9692      1.00000
      5       1.2184      1.00000
      6       2.9169     -0.03543
      7       4.1630     -0.00000
      8       5.1723     -0.00000
      9       6.0593     -0.00000
     10       7.2128     -0.00000
     11       7.8731     -0.00000
     12       8.4580      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0753      1.00000
      2      -6.7728      1.00000
      3      -4.7265      1.00000
      4      -1.9692      1.00000
      5       1.2184      1.00000
      6       2.9169     -0.03543
      7       4.1630     -0.00000
      8       5.1723     -0.00000
      9       6.0593     -0.00000
     10       7.2128     -0.00000
     11       7.8731     -0.00000
     12       8.4580      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0753      1.00000
      2      -6.7728      1.00000
      3      -4.7265      1.00000
      4      -1.9692      1.00000
      5       1.2184      1.00000
      6       2.9169     -0.03543
      7       4.1630     -0.00000
      8       5.1723     -0.00000
      9       6.0593     -0.00000
     10       7.2128     -0.00000
     11       7.8731     -0.00000
     12       8.4580      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0753      1.00000
      2      -6.7728      1.00000
      3      -4.7265      1.00000
      4      -1.9692      1.00000
      5       1.2184      1.00000
      6       2.9169     -0.03543
      7       4.1630     -0.00000
      8       5.1723     -0.00000
      9       6.0593     -0.00000
     10       7.2128     -0.00000
     11       7.8731     -0.00000
     12       8.4580      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0758      1.00000
      2      -4.7742      1.00000
      3      -2.7341      1.00000
      4      -0.7016      1.00000
      5      -0.0480      1.00000
      6       1.0214      1.00000
      7       2.8395     -0.00299
      8       3.3949     -0.00000
      9       5.3790     -0.00000
     10       6.6514     -0.00000
     11       7.3579     -0.00000
     12       8.2763      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0758      1.00000
      2      -4.7742      1.00000
      3      -2.7341      1.00000
      4      -0.7016      1.00000
      5      -0.0480      1.00000
      6       1.0214      1.00000
      7       2.8395     -0.00299
      8       3.3949     -0.00000
      9       5.3790     -0.00000
     10       6.6514     -0.00000
     11       7.3579     -0.00000
     12       8.2763      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0758      1.00000
      2      -4.7742      1.00000
      3      -2.7341      1.00000
      4      -0.7016      1.00000
      5      -0.0480      1.00000
      6       1.0214      1.00000
      7       2.8395     -0.00299
      8       3.3949     -0.00000
      9       5.3790     -0.00000
     10       6.6514     -0.00000
     11       7.3579     -0.00000
     12       8.2763      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0758      1.00000
      2      -4.7742      1.00000
      3      -2.7341      1.00000
      4      -0.7016      1.00000
      5      -0.0480      1.00000
      6       1.0214      1.00000
      7       2.8395     -0.00299
      8       3.3949     -0.00000
      9       5.3790     -0.00000
     10       6.6514     -0.00000
     11       7.3579     -0.00000
     12       8.2763      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0758      1.00000
      2      -4.7742      1.00000
      3      -2.7341      1.00000
      4      -0.7016      1.00000
      5      -0.0480      1.00000
      6       1.0214      1.00000
      7       2.8395     -0.00299
      8       3.3949     -0.00000
      9       5.3790     -0.00000
     10       6.6514     -0.00000
     11       7.3579     -0.00000
     12       8.2763      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0758      1.00000
      2      -4.7742      1.00000
      3      -2.7341      1.00000
      4      -0.7016      1.00000
      5      -0.0480      1.00000
      6       1.0214      1.00000
      7       2.8395     -0.00299
      8       3.3949     -0.00000
      9       5.3790     -0.00000
     10       6.6514     -0.00000
     11       7.3579     -0.00000
     12       8.2763      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6021      1.00000
      2      -3.5380      1.00000
      3      -2.3509      1.00000
      4      -2.2645      1.00000
      5      -0.5608      1.00000
      6       0.2749      1.00000
      7       2.4829      1.01576
      8       2.8654     -0.02340
      9       5.3707     -0.00000
     10       5.8531     -0.00000
     11       7.0117     -0.00000
     12       8.1203     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6021      1.00000
      2      -3.5380      1.00000
      3      -2.3509      1.00000
      4      -2.2645      1.00000
      5      -0.5608      1.00000
      6       0.2749      1.00000
      7       2.4829      1.01576
      8       2.8654     -0.02340
      9       5.3707     -0.00000
     10       5.8531     -0.00000
     11       7.0117     -0.00000
     12       8.1203     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6021      1.00000
      2      -3.5380      1.00000
      3      -2.3509      1.00000
      4      -2.2645      1.00000
      5      -0.5608      1.00000
      6       0.2749      1.00000
      7       2.4829      1.01576
      8       2.8654     -0.02340
      9       5.3707     -0.00000
     10       5.8531     -0.00000
     11       7.0117     -0.00000
     12       8.1203     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3250      1.00000
      2      -7.0230      1.00000
      3      -4.9782      1.00000
      4      -2.2155      1.00000
      5       1.0293      1.00000
      6       4.3889     -0.00000
      7       5.1352     -0.00000
      8       5.6572     -0.00000
      9       6.4038     -0.00000
     10       6.5718     -0.00000
     11       7.1175     -0.00000
     12       8.0148     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3250      1.00000
      2      -7.0230      1.00000
      3      -4.9782      1.00000
      4      -2.2155      1.00000
      5       1.0293      1.00000
      6       4.3889     -0.00000
      7       5.1352     -0.00000
      8       5.6572     -0.00000
      9       6.4038     -0.00000
     10       6.5718     -0.00000
     11       7.1175     -0.00000
     12       8.0148     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3250      1.00000
      2      -7.0230      1.00000
      3      -4.9782      1.00000
      4      -2.2155      1.00000
      5       1.0293      1.00000
      6       4.3889     -0.00000
      7       5.1352     -0.00000
      8       5.6572     -0.00000
      9       6.4038     -0.00000
     10       6.5718     -0.00000
     11       7.1175     -0.00000
     12       8.0148     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5784      1.00000
      2      -5.2759      1.00000
      3      -3.2288      1.00000
      4      -0.5298      1.00000
      5       1.5369      1.00000
      6       2.6483      0.58506
      7       3.2210     -0.00033
      8       4.2818     -0.00000
      9       4.8092     -0.00000
     10       5.5869     -0.00000
     11       6.6097     -0.00000
     12       7.3593     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5784      1.00000
      2      -5.2759      1.00000
      3      -3.2288      1.00000
      4      -0.5298      1.00000
      5       1.5369      1.00000
      6       2.6483      0.58506
      7       3.2210     -0.00033
      8       4.2818     -0.00000
      9       4.8092     -0.00000
     10       5.5869     -0.00000
     11       6.6097     -0.00000
     12       7.3593     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5784      1.00000
      2      -5.2759      1.00000
      3      -3.2288      1.00000
      4      -0.5298      1.00000
      5       1.5369      1.00000
      6       2.6483      0.58506
      7       3.2210     -0.00033
      8       4.2818     -0.00000
      9       4.8092     -0.00000
     10       5.5869     -0.00000
     11       6.6097     -0.00000
     12       7.3593     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5784      1.00000
      2      -5.2759      1.00000
      3      -3.2288      1.00000
      4      -0.5298      1.00000
      5       1.5369      1.00000
      6       2.6483      0.58506
      7       3.2210     -0.00033
      8       4.2818     -0.00000
      9       4.8092     -0.00000
     10       5.5869     -0.00000
     11       6.6097     -0.00000
     12       7.3593     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5784      1.00000
      2      -5.2759      1.00000
      3      -3.2288      1.00000
      4      -0.5298      1.00000
      5       1.5369      1.00000
      6       2.6483      0.58506
      7       3.2210     -0.00033
      8       4.2818     -0.00000
      9       4.8092     -0.00000
     10       5.5869     -0.00000
     11       6.6097     -0.00000
     12       7.3593     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5784      1.00000
      2      -5.2759      1.00000
      3      -3.2288      1.00000
      4      -0.5298      1.00000
      5       1.5369      1.00000
      6       2.6483      0.58506
      7       3.2210     -0.00033
      8       4.2818     -0.00000
      9       4.8092     -0.00000
     10       5.5869     -0.00000
     11       6.6097     -0.00000
     12       7.3593     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3250      1.00000
      2      -3.0355      1.00000
      3      -1.5893      1.00000
      4      -1.1037      1.00000
      5      -0.2507      1.00000
      6       1.6150      1.00000
      7       2.1322      1.00050
      8       3.5831     -0.00000
      9       4.4632     -0.00000
     10       5.0795     -0.00000
     11       5.4953     -0.00000
     12       7.0984     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3250      1.00000
      2      -3.0355      1.00000
      3      -1.5893      1.00000
      4      -1.1037      1.00000
      5      -0.2507      1.00000
      6       1.6150      1.00000
      7       2.1322      1.00050
      8       3.5831     -0.00000
      9       4.4632     -0.00000
     10       5.0795     -0.00000
     11       5.4953     -0.00000
     12       7.0984     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3250      1.00000
      2      -3.0355      1.00000
      3      -1.5893      1.00000
      4      -1.1037      1.00000
      5      -0.2507      1.00000
      6       1.6150      1.00000
      7       2.1322      1.00050
      8       3.5831     -0.00000
      9       4.4632     -0.00000
     10       5.0795     -0.00000
     11       5.4953     -0.00000
     12       7.0984     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3250      1.00000
      2      -3.0355      1.00000
      3      -1.5893      1.00000
      4      -1.1037      1.00000
      5      -0.2507      1.00000
      6       1.6150      1.00000
      7       2.1322      1.00050
      8       3.5831     -0.00000
      9       4.4632     -0.00000
     10       5.0795     -0.00000
     11       5.4953     -0.00000
     12       7.0984     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3250      1.00000
      2      -3.0355      1.00000
      3      -1.5893      1.00000
      4      -1.1037      1.00000
      5      -0.2507      1.00000
      6       1.6150      1.00000
      7       2.1322      1.00050
      8       3.5831     -0.00000
      9       4.4632     -0.00000
     10       5.0795     -0.00000
     11       5.4953     -0.00000
     12       7.0984     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3250      1.00000
      2      -3.0355      1.00000
      3      -1.5893      1.00000
      4      -1.1037      1.00000
      5      -0.2507      1.00000
      6       1.6150      1.00000
      7       2.1322      1.00050
      8       3.5831     -0.00000
      9       4.4632     -0.00000
     10       5.0795     -0.00000
     11       5.4953     -0.00000
     12       7.0984     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5772      1.00000
      2      -3.2836      1.00000
      3      -1.2720      1.00000
      4       0.6958      1.00000
      5       0.7930      1.00000
      6       1.3461      1.00000
      7       2.1690      1.00118
      8       2.5937      0.79276
      9       4.0090     -0.00000
     10       4.7281     -0.00000
     11       4.9212     -0.00000
     12       6.8350     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5772      1.00000
      2      -3.2836      1.00000
      3      -1.2720      1.00000
      4       0.6958      1.00000
      5       0.7930      1.00000
      6       1.3461      1.00000
      7       2.1690      1.00118
      8       2.5937      0.79276
      9       4.0090     -0.00000
     10       4.7281     -0.00000
     11       4.9212     -0.00000
     12       6.8351     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5772      1.00000
      2      -3.2836      1.00000
      3      -1.2720      1.00000
      4       0.6958      1.00000
      5       0.7930      1.00000
      6       1.3461      1.00000
      7       2.1690      1.00118
      8       2.5937      0.79276
      9       4.0090     -0.00000
     10       4.7281     -0.00000
     11       4.9212     -0.00000
     12       6.8352     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1199      1.00000
      2      -2.0429      1.00000
      3      -0.8694      1.00000
      4      -0.8284      1.00000
      5       0.6010      1.00000
      6       0.7646      1.00000
      7       1.6352      1.00000
      8       1.8676      1.00000
      9       3.9833     -0.00000
     10       4.2948     -0.00000
     11       4.6871     -0.00000
     12       6.7455     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1199      1.00000
      2      -2.0429      1.00000
      3      -0.8694      1.00000
      4      -0.8284      1.00000
      5       0.6010      1.00000
      6       0.7646      1.00000
      7       1.6352      1.00000
      8       1.8676      1.00000
      9       3.9833     -0.00000
     10       4.2948     -0.00000
     11       4.6871     -0.00000
     12       6.7455     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1199      1.00000
      2      -2.0429      1.00000
      3      -0.8694      1.00000
      4      -0.8284      1.00000
      5       0.6010      1.00000
      6       0.7646      1.00000
      7       1.6352      1.00000
      8       1.8676      1.00000
      9       3.9833     -0.00000
     10       4.2948     -0.00000
     11       4.6871     -0.00000
     12       6.7455     -0.00000
 Fermi energy:         2.6681729207

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.3069      1.00000
      2     -10.0096      1.00000
      3      -7.9851      1.00000
      4      -5.2478      1.00000
      5      -1.9081      1.00000
      6       2.0121      1.00002
      7       4.5030     -0.00000
      8       6.5146     -0.00000
      9       6.6966     -0.00000
     10      10.8293      0.00000
     11      10.8498      0.00000
     12      15.6051      0.00000

 k-point     2 :       0.0909   -0.0000    0.0000
  band No.  band energies     occupation 
      1     -11.0588      1.00000
      2      -9.7611      1.00000
      3      -7.7347      1.00000
      4      -4.9926      1.00000
      5      -1.6576      1.00000
      6       2.2590      1.00690
      7       4.7145     -0.00000
      8       6.7210     -0.00000
      9       6.8977     -0.00000
     10      10.9658      0.00000
     11      11.0292      0.00000
     12      12.3738      0.00000

 k-point     3 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0588      1.00000
      2      -9.7611      1.00000
      3      -7.7347      1.00000
      4      -4.9926      1.00000
      5      -1.6576      1.00000
      6       2.2590      1.00690
      7       4.7145     -0.00000
      8       6.7210     -0.00000
      9       6.8977     -0.00000
     10      10.9658      0.00000
     11      11.0292      0.00000
     12      12.3738      0.00000

 k-point     4 :       0.0000    0.0909    0.0000
  band No.  band energies     occupation 
      1     -11.0588      1.00000
      2      -9.7611      1.00000
      3      -7.7347      1.00000
      4      -4.9926      1.00000
      5      -1.6576      1.00000
      6       2.2590      1.00690
      7       4.7145     -0.00000
      8       6.7210     -0.00000
      9       6.8977     -0.00000
     10      10.9658      0.00000
     11      11.0292      0.00000
     12      12.3738      0.00000

 k-point     5 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -10.3141      1.00000
      2      -9.0152      1.00000
      3      -6.9833      1.00000
      4      -4.2296      1.00000
      5      -0.9104      1.00000
      6       2.9654     -0.02822
      7       5.3301     -0.00000
      8       7.2761     -0.00000
      9       7.4436     -0.00000
     10       8.6309      0.00000
     11       9.4770      0.00000
     12      11.1676      0.00000

 k-point     6 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3141      1.00000
      2      -9.0152      1.00000
      3      -6.9833      1.00000
      4      -4.2296      1.00000
      5      -0.9104      1.00000
      6       2.9654     -0.02822
      7       5.3301     -0.00000
      8       7.2761     -0.00000
      9       7.4436     -0.00000
     10       8.6309      0.00000
     11       9.4770      0.00000
     12      11.1676      0.00000

 k-point     7 :       0.0000    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.3141      1.00000
      2      -9.0152      1.00000
      3      -6.9833      1.00000
      4      -4.2296      1.00000
      5      -0.9104      1.00000
      6       2.9654     -0.02822
      7       5.3301     -0.00000
      8       7.2761     -0.00000
      9       7.4436     -0.00000
     10       8.6309      0.00000
     11       9.4770      0.00000
     12      11.1676      0.00000

 k-point     8 :       0.2727   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -9.0713      1.00000
      2      -7.7702      1.00000
      3      -5.7294      1.00000
      4      -2.9661      1.00000
      5       0.3109      1.00000
      6       3.8484     -0.00000
      7       4.8078     -0.00000
      8       5.8609     -0.00000
      9       6.4542     -0.00000
     10       7.6462     -0.00000
     11       8.3810      0.00000
     12       8.6451      0.00000

 k-point     9 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0713      1.00000
      2      -7.7702      1.00000
      3      -5.7294      1.00000
      4      -2.9661      1.00000
      5       0.3109      1.00000
      6       3.8484     -0.00000
      7       4.8078     -0.00000
      8       5.8609     -0.00000
      9       6.4542     -0.00000
     10       7.6462     -0.00000
     11       8.3810      0.00000
     12       8.6451      0.00000

 k-point    10 :       0.0000    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.0713      1.00000
      2      -7.7702      1.00000
      3      -5.7294      1.00000
      4      -2.9661      1.00000
      5       0.3109      1.00000
      6       3.8484     -0.00000
      7       4.8078     -0.00000
      8       5.8609     -0.00000
      9       6.4542     -0.00000
     10       7.6462     -0.00000
     11       8.3810      0.00000
     12       8.6451      0.00000

 k-point    11 :       0.3636   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.3258      1.00000
      2      -6.0227      1.00000
      3      -3.9740      1.00000
      4      -1.2544      1.00000
      5       0.8283      1.00000
      6       1.9958      1.00001
      7       2.5519      0.91181
      8       4.2823     -0.00000
      9       5.7471     -0.00000
     10       6.8180     -0.00000
     11       7.8847     -0.00000
     12       9.4524      0.00000

 k-point    12 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3258      1.00000
      2      -6.0227      1.00000
      3      -3.9740      1.00000
      4      -1.2544      1.00000
      5       0.8283      1.00000
      6       1.9958      1.00001
      7       2.5519      0.91181
      8       4.2823     -0.00000
      9       5.7471     -0.00000
     10       6.8180     -0.00000
     11       7.8847     -0.00000
     12       9.4553      0.00000

 k-point    13 :       0.0000    0.3636    0.0000
  band No.  band energies     occupation 
      1      -7.3258      1.00000
      2      -6.0227      1.00000
      3      -3.9740      1.00000
      4      -1.2544      1.00000
      5       0.8283      1.00000
      6       1.9958      1.00001
      7       2.5519      0.91181
      8       4.2823     -0.00000
      9       5.7471     -0.00000
     10       6.8180     -0.00000
     11       7.8847     -0.00000
     12       9.4529      0.00000

 k-point    14 :       0.4545   -0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.0718      1.00000
      2      -3.7770      1.00000
      3      -2.3266      1.00000
      4      -1.8246      1.00000
      5      -0.9777      1.00000
      6       0.9204      1.00000
      7       1.5090      1.00000
      8       3.8610     -0.00000
      9       4.2806     -0.00000
     10       6.7545     -0.00000
     11       7.6527     -0.00000
     12       9.8526      0.00000

 k-point    15 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0718      1.00000
      2      -3.7770      1.00000
      3      -2.3266      1.00000
      4      -1.8246      1.00000
      5      -0.9777      1.00000
      6       0.9204      1.00000
      7       1.5090      1.00000
      8       3.8610     -0.00000
      9       4.2806     -0.00000
     10       6.7545     -0.00000
     11       7.6527     -0.00000
     12       9.8526      0.00000

 k-point    16 :       0.0000    0.4545    0.0000
  band No.  band energies     occupation 
      1      -5.0718      1.00000
      2      -3.7770      1.00000
      3      -2.3266      1.00000
      4      -1.8246      1.00000
      5      -0.9777      1.00000
      6       0.9204      1.00000
      7       1.5090      1.00000
      8       3.8610     -0.00000
      9       4.2806     -0.00000
     10       6.7545     -0.00000
     11       7.6527     -0.00000
     12       9.8526      0.00000

 k-point    17 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5624      1.00000
      2      -9.2639      1.00000
      3      -7.2339      1.00000
      4      -4.4836      1.00000
      5      -1.1586      1.00000
      6       2.7360      0.22959
      7       5.1302     -0.00000
      8       7.1233     -0.00000
      9       7.2824     -0.00000
     10      10.4703      0.00000
     11      10.4954      0.00000
     12      11.1838      0.00000

 k-point    18 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -10.5624      1.00000
      2      -9.2639      1.00000
      3      -7.2339      1.00000
      4      -4.4836      1.00000
      5      -1.1586      1.00000
      6       2.7360      0.22959
      7       5.1302     -0.00000
      8       7.1233     -0.00000
      9       7.2824     -0.00000
     10      10.4703      0.00000
     11      10.4954      0.00000
     12      11.1834      0.00000

 k-point    19 :      -0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -10.5624      1.00000
      2      -9.2639      1.00000
      3      -7.2339      1.00000
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      5      -1.1586      1.00000
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      9       7.2824     -0.00000
     10      10.4703      0.00000
     11      10.4954      0.00000
     12      11.1857      0.00000

 k-point    20 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5688      1.00000
      2      -8.2687      1.00000
      3      -6.2315      1.00000
      4      -3.4701      1.00000
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      9       7.7361     -0.00000
     10       7.9480     -0.00000
     11       8.2531      0.00000
     12       9.1518      0.00000

 k-point    21 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5688      1.00000
      2      -8.2687      1.00000
      3      -6.2315      1.00000
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      9       7.7361     -0.00000
     10       7.9480     -0.00000
     11       8.2531      0.00000
     12       9.1521      0.00000

 k-point    22 :      -0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5688      1.00000
      2      -8.2687      1.00000
      3      -6.2315      1.00000
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      8       6.7266     -0.00000
      9       7.7361     -0.00000
     10       7.9480     -0.00000
     11       8.2531      0.00000
     12       9.1520      0.00000

 k-point    23 :       0.1818   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -9.5688      1.00000
      2      -8.2687      1.00000
      3      -6.2315      1.00000
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      8       6.7266     -0.00000
      9       7.7361     -0.00000
     10       7.9480     -0.00000
     11       8.2531      0.00000
     12       9.1518      0.00000

 k-point    24 :      -0.0909   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -9.5688      1.00000
      2      -8.2687      1.00000
      3      -6.2315      1.00000
      4      -3.4701      1.00000
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      8       6.7266     -0.00000
      9       7.7361     -0.00000
     10       7.9480     -0.00000
     11       8.2531      0.00000
     12       9.1518      0.00000

 k-point    25 :      -0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -9.5688      1.00000
      2      -8.2687      1.00000
      3      -6.2315      1.00000
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      9       7.7361     -0.00000
     10       7.9480     -0.00000
     11       8.2531      0.00000
     12       9.1519      0.00000

 k-point    26 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0753      1.00000
      2      -6.7728      1.00000
      3      -4.7265      1.00000
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      9       6.0593     -0.00000
     10       7.2128     -0.00000
     11       7.8731     -0.00000
     12       8.4580      0.00000

 k-point    27 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0753      1.00000
      2      -6.7728      1.00000
      3      -4.7265      1.00000
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      9       6.0593     -0.00000
     10       7.2128     -0.00000
     11       7.8731     -0.00000
     12       8.4580      0.00000

 k-point    28 :      -0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0753      1.00000
      2      -6.7728      1.00000
      3      -4.7265      1.00000
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      9       6.0593     -0.00000
     10       7.2128     -0.00000
     11       7.8731     -0.00000
     12       8.4580      0.00000

 k-point    29 :       0.2727   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -8.0753      1.00000
      2      -6.7728      1.00000
      3      -4.7265      1.00000
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      8       5.1723     -0.00000
      9       6.0593     -0.00000
     10       7.2128     -0.00000
     11       7.8731     -0.00000
     12       8.4580      0.00000

 k-point    30 :      -0.0909   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.0753      1.00000
      2      -6.7728      1.00000
      3      -4.7265      1.00000
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      9       6.0593     -0.00000
     10       7.2128     -0.00000
     11       7.8731     -0.00000
     12       8.4580      0.00000

 k-point    31 :      -0.3636   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -8.0753      1.00000
      2      -6.7728      1.00000
      3      -4.7265      1.00000
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      9       6.0593     -0.00000
     10       7.2128     -0.00000
     11       7.8731     -0.00000
     12       8.4580      0.00000

 k-point    32 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0758      1.00000
      2      -4.7742      1.00000
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      8       3.3949     -0.00000
      9       5.3790     -0.00000
     10       6.6514     -0.00000
     11       7.3579     -0.00000
     12       8.2763      0.00000

 k-point    33 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0758      1.00000
      2      -4.7742      1.00000
      3      -2.7341      1.00000
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     10       6.6514     -0.00000
     11       7.3579     -0.00000
     12       8.2763      0.00000

 k-point    34 :      -0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0758      1.00000
      2      -4.7742      1.00000
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     10       6.6514     -0.00000
     11       7.3579     -0.00000
     12       8.2763      0.00000

 k-point    35 :       0.3636   -0.0909    0.0000
  band No.  band energies     occupation 
      1      -6.0758      1.00000
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     10       6.6514     -0.00000
     11       7.3579     -0.00000
     12       8.2763      0.00000

 k-point    36 :      -0.0909   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.0758      1.00000
      2      -4.7742      1.00000
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     10       6.6514     -0.00000
     11       7.3579     -0.00000
     12       8.2763      0.00000

 k-point    37 :      -0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -6.0758      1.00000
      2      -4.7742      1.00000
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     10       6.6514     -0.00000
     11       7.3579     -0.00000
     12       8.2763      0.00000

 k-point    38 :      -0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1      -3.6021      1.00000
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     10       5.8531     -0.00000
     11       7.0117     -0.00000
     12       8.1203     -0.00000

 k-point    39 :       0.4545   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6021      1.00000
      2      -3.5380      1.00000
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     10       5.8531     -0.00000
     11       7.0117     -0.00000
     12       8.1203     -0.00000

 k-point    40 :      -0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1      -3.6021      1.00000
      2      -3.5380      1.00000
      3      -2.3509      1.00000
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     10       5.8531     -0.00000
     11       7.0117     -0.00000
     12       8.1203     -0.00000

 k-point    41 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3250      1.00000
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     10       6.5718     -0.00000
     11       7.1175     -0.00000
     12       8.0148     -0.00000

 k-point    42 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -8.3250      1.00000
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      3      -4.9782      1.00000
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     10       6.5718     -0.00000
     11       7.1175     -0.00000
     12       8.0148     -0.00000

 k-point    43 :      -0.1818    0.1818    0.0000
  band No.  band energies     occupation 
      1      -8.3250      1.00000
      2      -7.0230      1.00000
      3      -4.9782      1.00000
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     10       6.5718     -0.00000
     11       7.1175     -0.00000
     12       8.0148     -0.00000

 k-point    44 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5784      1.00000
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      3      -3.2288      1.00000
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      6       2.6483      0.58506
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      8       4.2818     -0.00000
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     10       5.5869     -0.00000
     11       6.6097     -0.00000
     12       7.3593     -0.00000

 k-point    45 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5784      1.00000
      2      -5.2759      1.00000
      3      -3.2288      1.00000
      4      -0.5298      1.00000
      5       1.5369      1.00000
      6       2.6483      0.58506
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     10       5.5869     -0.00000
     11       6.6097     -0.00000
     12       7.3593     -0.00000

 k-point    46 :      -0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5784      1.00000
      2      -5.2759      1.00000
      3      -3.2288      1.00000
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     10       5.5869     -0.00000
     11       6.6097     -0.00000
     12       7.3593     -0.00000

 k-point    47 :       0.2727   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -6.5784      1.00000
      2      -5.2759      1.00000
      3      -3.2288      1.00000
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     10       5.5869     -0.00000
     11       6.6097     -0.00000
     12       7.3593     -0.00000

 k-point    48 :      -0.1818   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -6.5784      1.00000
      2      -5.2759      1.00000
      3      -3.2288      1.00000
      4      -0.5298      1.00000
      5       1.5369      1.00000
      6       2.6483      0.58506
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      8       4.2818     -0.00000
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     10       5.5869     -0.00000
     11       6.6097     -0.00000
     12       7.3593     -0.00000

 k-point    49 :      -0.4545   -0.2727    0.0000
  band No.  band energies     occupation 
      1      -6.5784      1.00000
      2      -5.2759      1.00000
      3      -3.2288      1.00000
      4      -0.5298      1.00000
      5       1.5369      1.00000
      6       2.6483      0.58506
      7       3.2210     -0.00033
      8       4.2818     -0.00000
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     10       5.5869     -0.00000
     11       6.6097     -0.00000
     12       7.3593     -0.00000

 k-point    50 :      -0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3250      1.00000
      2      -3.0355      1.00000
      3      -1.5893      1.00000
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      5      -0.2507      1.00000
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      8       3.5831     -0.00000
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     10       5.0795     -0.00000
     11       5.4953     -0.00000
     12       7.0984     -0.00000

 k-point    51 :       0.3636   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3250      1.00000
      2      -3.0355      1.00000
      3      -1.5893      1.00000
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      5      -0.2507      1.00000
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      8       3.5831     -0.00000
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     10       5.0795     -0.00000
     11       5.4953     -0.00000
     12       7.0984     -0.00000

 k-point    52 :      -0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3250      1.00000
      2      -3.0355      1.00000
      3      -1.5893      1.00000
      4      -1.1037      1.00000
      5      -0.2507      1.00000
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      7       2.1322      1.00050
      8       3.5831     -0.00000
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     10       5.0795     -0.00000
     11       5.4953     -0.00000
     12       7.0984     -0.00000

 k-point    53 :       0.3636   -0.1818    0.0000
  band No.  band energies     occupation 
      1      -4.3250      1.00000
      2      -3.0355      1.00000
      3      -1.5893      1.00000
      4      -1.1037      1.00000
      5      -0.2507      1.00000
      6       1.6150      1.00000
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      8       3.5831     -0.00000
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     10       5.0795     -0.00000
     11       5.4953     -0.00000
     12       7.0984     -0.00000

 k-point    54 :      -0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.3250      1.00000
      2      -3.0355      1.00000
      3      -1.5893      1.00000
      4      -1.1037      1.00000
      5      -0.2507      1.00000
      6       1.6150      1.00000
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      8       3.5831     -0.00000
      9       4.4632     -0.00000
     10       5.0795     -0.00000
     11       5.4953     -0.00000
     12       7.0984     -0.00000

 k-point    55 :       0.4545   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -4.3250      1.00000
      2      -3.0355      1.00000
      3      -1.5893      1.00000
      4      -1.1037      1.00000
      5      -0.2507      1.00000
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      7       2.1322      1.00050
      8       3.5831     -0.00000
      9       4.4632     -0.00000
     10       5.0795     -0.00000
     11       5.4953     -0.00000
     12       7.0984     -0.00000

 k-point    56 :      -0.4545    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5772      1.00000
      2      -3.2836      1.00000
      3      -1.2720      1.00000
      4       0.6958      1.00000
      5       0.7930      1.00000
      6       1.3461      1.00000
      7       2.1690      1.00118
      8       2.5937      0.79276
      9       4.0090     -0.00000
     10       4.7281     -0.00000
     11       4.9212     -0.00000
     12       6.8350     -0.00000

 k-point    57 :       0.2727   -0.4545    0.0000
  band No.  band energies     occupation 
      1      -4.5772      1.00000
      2      -3.2836      1.00000
      3      -1.2720      1.00000
      4       0.6958      1.00000
      5       0.7930      1.00000
      6       1.3461      1.00000
      7       2.1690      1.00118
      8       2.5937      0.79276
      9       4.0090     -0.00000
     10       4.7281     -0.00000
     11       4.9212     -0.00000
     12       6.8350     -0.00000

 k-point    58 :      -0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1      -4.5772      1.00000
      2      -3.2836      1.00000
      3      -1.2720      1.00000
      4       0.6958      1.00000
      5       0.7930      1.00000
      6       1.3461      1.00000
      7       2.1690      1.00118
      8       2.5937      0.79276
      9       4.0090     -0.00000
     10       4.7281     -0.00000
     11       4.9212     -0.00000
     12       6.8350     -0.00000

 k-point    59 :      -0.3636    0.2727    0.0000
  band No.  band energies     occupation 
      1      -2.1199      1.00000
      2      -2.0429      1.00000
      3      -0.8694      1.00000
      4      -0.8284      1.00000
      5       0.6010      1.00000
      6       0.7646      1.00000
      7       1.6352      1.00000
      8       1.8676      1.00000
      9       3.9833     -0.00000
     10       4.2948     -0.00000
     11       4.6871     -0.00000
     12       6.7455     -0.00000

 k-point    60 :       0.3636   -0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1199      1.00000
      2      -2.0429      1.00000
      3      -0.8694      1.00000
      4      -0.8284      1.00000
      5       0.6010      1.00000
      6       0.7646      1.00000
      7       1.6352      1.00000
      8       1.8676      1.00000
      9       3.9833     -0.00000
     10       4.2948     -0.00000
     11       4.6871     -0.00000
     12       6.7455     -0.00000

 k-point    61 :      -0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1      -2.1199      1.00000
      2      -2.0429      1.00000
      3      -0.8694      1.00000
      4      -0.8284      1.00000
      5       0.6010      1.00000
      6       0.7646      1.00000
      7       1.6352      1.00000
      8       1.8676      1.00000
      9       3.9833     -0.00000
     10       4.2948     -0.00000
     11       4.6871     -0.00000
     12       6.7455     -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
  8.083  13.799  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.799  23.551  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.469
 -0.000  -0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 pseudopotential strength for first ion, spin component:           2
  8.083  13.799  -0.000  -0.002  -0.000  -0.000  -0.006  -0.000
 13.799  23.551  -0.000  -0.003  -0.000  -0.000  -0.010  -0.000
 -0.000  -0.000   1.879  -0.000   0.000   5.469  -0.000   0.000
 -0.002  -0.003  -0.000   1.880  -0.000  -0.000   5.472  -0.000
 -0.000  -0.000   0.000  -0.000   1.879   0.000  -0.000   5.469
 -0.000  -0.000   5.469  -0.000   0.000  15.775  -0.000   0.000
 -0.006  -0.010  -0.000   5.472  -0.000  -0.000  15.783  -0.000
 -0.000  -0.000   0.000  -0.000   5.469   0.000  -0.000  15.775
 total augmentation occupancy for first ion, spin component:           1
117.905 -62.960   0.000  -0.330   0.000  -0.000   0.015  -0.000
-62.960  33.621  -0.000   0.166  -0.000   0.000  -0.007   0.000
  0.000  -0.000   2.087  -0.000  -0.000  -0.324   0.000   0.000
 -0.330   0.166  -0.000   1.628   0.000   0.000  -0.250  -0.000
  0.000  -0.000  -0.000   0.000   2.087   0.000  -0.000  -0.324
 -0.000   0.000  -0.324   0.000   0.000   0.050  -0.000  -0.000
  0.015  -0.007   0.000  -0.250  -0.000  -0.000   0.039   0.000
 -0.000   0.000   0.000  -0.000  -0.324  -0.000   0.000   0.050
 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      0.0008: real time      0.0008
    FORHF :  cpu time    101.2958: real time    101.6725
    FORNL :  cpu time      0.0455: real time      0.0456
    FORCOR:  cpu time      1.1418: real time      1.1442
    OFIELD:  cpu time      0.0002: real time      0.0002

 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      400.00
  volume of cell :      120.20
      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 16.999318395     0.000000000  0.000000000  0.058825888

  length of vectors
     2.857459769  2.857459769 16.999318395     0.404100366  0.404100366  0.058825888


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.521E-06 0.519E-06 0.154E+03   0.489E-13 0.328E-13 -.154E+03   -.469E-06 -.621E-06 -.887E+00
   -.820E-06 -.764E-07 0.509E+02   -.135E-12 -.873E-13 -.513E+02   0.936E-06 0.103E-06 0.438E+00
   -.344E-06 0.991E-06 -.509E+02   0.131E-12 0.835E-13 0.514E+02   0.429E-06 -.118E-05 -.432E+00
   -.117E-05 0.718E-06 -.154E+03   -.414E-13 -.296E-13 0.153E+03   0.122E-05 -.732E-06 0.881E+00
 -----------------------------------------------------------------------------------------------
   -.254E-05 0.193E-05 -.157E-01   0.416E-14 -.674E-15 -.568E-13   0.212E-05 -.243E-05 0.159E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000      0.003300
      1.42873      0.82488      2.34851        -0.000001     -0.000000     -0.003029
      2.85746      1.64976      4.70350         0.000001      0.000000     -0.000609
      0.00000      0.00000      7.05269         0.000000      0.000000      0.000338
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000001     -0.015652


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -10.92972178 eV

  energy  without entropy=      -10.92709906  energy(sigma->0) =      -10.92884754
 
 d Force = 0.2300067E-05[ 0.133E-05, 0.327E-05]  d Energy = 0.5310785E-05-0.301E-05
 d Force = 0.1166964E+00[ 0.117E+00, 0.117E+00]  d Ewald  = 0.1166964E+00-0.366E-09


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


    POTLOK:  cpu time      1.1426: real time      1.1450


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




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


  
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
     LOOP+:  cpu time   1080.1091: real time   1084.4735
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0    53489. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       2253. kBytes
   fftplans  :       1477. kBytes
   grid      :       2848. kBytes
   one-center:          6. kBytes
   HF        :          4. kBytes
   nonlr-proj:       4755. kBytes
   wavefun   :      10119. kBytes
   fock_wrk  :       2027. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):    29242.629
                            User time (sec):    27210.514
                          System time (sec):     2032.115
                         Elapsed time (sec):    29360.369
  
                   Maximum memory used (kb):      269544.
                   Average memory used (kb):          N/A
  
                          Minor page faults:       678874
                          Major page faults:            0
                 Voluntary context switches:         1037
